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- PDB-8bdn: VCB in complex with compound 23 -

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Basic information

Entry
Database: PDB / ID: 8bdn
TitleVCB in complex with compound 23
Components
  • Elongin-B
  • Elongin-C
  • von Hippel-Lindau disease tumor suppressor
KeywordsLIGASE / PROTAC / degrader / complex / E3 ligase / VHL / VCB / VH032
Function / homology
Function and homology information


regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / transcription elongation factor activity / VCB complex / elongin complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / intracellular membraneless organelle ...regulation of cellular response to hypoxia / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / transcription elongation factor activity / VCB complex / elongin complex / Replication of the SARS-CoV-1 genome / Cul5-RING ubiquitin ligase complex / intracellular membraneless organelle / Cul2-RING ubiquitin ligase complex / SUMOylation of ubiquitinylation proteins / negative regulation of transcription elongation by RNA polymerase II / Pausing and recovery of Tat-mediated HIV elongation / Tat-mediated HIV elongation arrest and recovery / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / Tat-mediated elongation of the HIV-1 transcript / ubiquitin-like ligase-substrate adaptor activity / Formation of HIV-1 elongation complex containing HIV-1 Tat / negative regulation of signal transduction / Formation of HIV elongation complex in the absence of HIV Tat / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / negative regulation of TORC1 signaling / protein serine/threonine kinase binding / RNA Polymerase II Pre-transcription Events / negative regulation of autophagy / transcription corepressor binding / positive regulation of cell differentiation / transcription initiation at RNA polymerase II promoter / TP53 Regulates Transcription of DNA Repair Genes / transcription elongation by RNA polymerase II / Vif-mediated degradation of APOBEC3G / Inactivation of CSF3 (G-CSF) signaling / cell morphogenesis / Evasion by RSV of host interferon responses / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / Regulation of expression of SLITs and ROBOs / ubiquitin-protein transferase activity / transcription corepressor activity / Antigen processing: Ubiquitination & Proteasome degradation / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / Neddylation / microtubule cytoskeleton / regulation of gene expression / Replication of the SARS-CoV-2 genome / protein-containing complex assembly / ubiquitin-dependent protein catabolic process / protein-macromolecule adaptor activity / DNA-binding transcription factor binding / molecular adaptor activity / cellular response to hypoxia / amyloid fibril formation / proteasome-mediated ubiquitin-dependent protein catabolic process / protein stabilization / protein ubiquitination / cilium / negative regulation of cell population proliferation / negative regulation of gene expression / ubiquitin protein ligase binding / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / positive regulation of DNA-templated transcription / enzyme binding / negative regulation of transcription by RNA polymerase II / endoplasmic reticulum / mitochondrion / proteolysis / nucleoplasm / nucleus / plasma membrane / cytosol
Similarity search - Function
von Hippel-Lindau disease tumour suppressor, beta/alpha domain / von Hippel-Lindau disease tumour suppressor, alpha domain / von Hippel-Lindau disease tumour suppressor, beta domain / VHL superfamily / von Hippel-Lindau disease tumour suppressor, alpha domain superfamily / von Hippel-Lindau disease tumour suppressor, beta domain superfamily / VHL beta domain / VHL box domain / Elongin-C / Elongin B ...von Hippel-Lindau disease tumour suppressor, beta/alpha domain / von Hippel-Lindau disease tumour suppressor, alpha domain / von Hippel-Lindau disease tumour suppressor, beta domain / VHL superfamily / von Hippel-Lindau disease tumour suppressor, alpha domain superfamily / von Hippel-Lindau disease tumour suppressor, beta domain superfamily / VHL beta domain / VHL box domain / Elongin-C / Elongin B / Potassium Channel Kv1.1; Chain A / Potassium Channel Kv1.1; Chain A / S-phase kinase-associated protein 1-like / SKP1 component, POZ domain / Skp1 family, tetramerisation domain / Found in Skp1 protein family / SKP1/BTB/POZ domain superfamily / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / Ubiquitin-like domain superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-QFR / von Hippel-Lindau disease tumor suppressor / Elongin-C / Elongin-B
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.76 Å
AuthorsSorrell, F.J. / Mueller, J.E. / Lehmann, M. / Wegener, A.
Funding support Germany, 1items
OrganizationGrant numberCountry
Not funded Germany
CitationJournal: Chemmedchem / Year: 2023
Title: Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Authors: Krieger, J. / Sorrell, F.J. / Wegener, A.A. / Leuthner, B. / Machrouhi-Porcher, F. / Hecht, M. / Leibrock, E.M. / Muller, J.E. / Eisert, J. / Hartung, I.V. / Schlesiger, S.
History
DepositionOct 19, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 15, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 22, 2023Group: Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Apr 26, 2023Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.4Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Elongin-B
B: Elongin-C
C: von Hippel-Lindau disease tumor suppressor
D: Elongin-B
E: Elongin-C
F: von Hippel-Lindau disease tumor suppressor
G: Elongin-B
H: Elongin-C
I: von Hippel-Lindau disease tumor suppressor
J: Elongin-B
K: Elongin-C
L: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,57216
Polymers166,53312
Non-polymers2,0384
Water73941
1
A: Elongin-B
B: Elongin-C
C: von Hippel-Lindau disease tumor suppressor
J: Elongin-B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,9955
Polymers53,4864
Non-polymers5101
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4650 Å2
ΔGint-37 kcal/mol
Surface area16860 Å2
MethodPISA
2
C: von Hippel-Lindau disease tumor suppressor
D: Elongin-B
E: Elongin-C
K: Elongin-C
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,1185
Polymers52,6084
Non-polymers5101
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4650 Å2
ΔGint-37 kcal/mol
Surface area16860 Å2
MethodPISA
3
F: von Hippel-Lindau disease tumor suppressor
G: Elongin-B
L: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,4845
Polymers49,4653
Non-polymers1,0192
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4630 Å2
ΔGint-39 kcal/mol
Surface area17050 Å2
MethodPISA
4
H: Elongin-C
I: von Hippel-Lindau disease tumor suppressor
L: von Hippel-Lindau disease tumor suppressor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,6065
Polymers48,5873
Non-polymers1,0192
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4690 Å2
ΔGint-38 kcal/mol
Surface area16500 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.173, 93.173, 358.850
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number91
Space group name H-MP4122
Space group name HallP4w2c
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 35 or (resid 36...
d_2ens_1(chain "D" and ((resid 1 and (name N or name...
d_3ens_1(chain "G" and (resid 1 through 18 or (resid 19...
d_4ens_1(chain "J" and (resid 1 through 18 or (resid 19...
d_1ens_2(chain "B" and ((resid 16 through 17 and (name N...
d_2ens_2(chain "E" and ((resid 16 through 17 and (name N...
d_3ens_2(chain "H" and ((resid 16 through 17 and (name N...
d_4ens_2(chain "K" and ((resid 16 through 17 and (name N...
d_1ens_3(chain "C" and ((resid 62 and (name N or name...
d_2ens_3(chain "F" and (resid 62 through 68 or (resid 69...
d_3ens_3(chain "I" and ((resid 62 and (name N or name...
d_4ens_3(chain "L" and (resid 62 through 68 or (resid 69...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1METARGA1 - 80
d_12ens_1ASPLYSA82 - 104
d_21ens_1METARGE1 - 80
d_22ens_1ASPLYSE82 - 104
d_31ens_1METARGI1 - 80
d_32ens_1ASPLYSI82 - 104
d_41ens_1METLYSM1 - 103
d_11ens_2METSERB1 - 32
d_12ens_2ASNCYSB37 - 91
d_21ens_2METSERF1 - 32
d_22ens_2ASNCYSF36 - 90
d_31ens_2METSERJ1 - 32
d_32ens_2ASNCYSJ36 - 90
d_41ens_2METSERN1 - 32
d_42ens_2ASNCYSN34 - 88
d_11ens_3VALPROC1 - 34
d_12ens_3PROASPC36 - 129
d_13ens_3PROGLUC131 - 143
d_14ens_3UNLUNLD
d_21ens_3VALPROG1 - 34
d_22ens_3PROASPG36 - 129
d_23ens_3PROGLUG131 - 143
d_24ens_3UNLUNLH
d_31ens_3VALPROK1 - 34
d_32ens_3PROASPK36 - 129
d_33ens_3PROGLUK131 - 143
d_34ens_3UNLUNLL
d_41ens_3VALPROO1 - 34
d_42ens_3PROASPO36 - 129
d_43ens_3PROGLUO131 - 143
d_44ens_3UNLUNLP

NCS ensembles :
ID
ens_1
ens_2
ens_3

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Components

#1: Protein
Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / ...EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2


Mass: 11852.389 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15370
#2: Protein
Elongin-C / EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / ...EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / Transcription elongation factor B polypeptide 1


Mass: 10974.616 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOC, TCEB1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15369
#3: Protein
von Hippel-Lindau disease tumor suppressor / Protein G7 / pVHL


Mass: 18806.273 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: VHL / Production host: Escherichia coli (E. coli) / References: UniProt: P40337
#4: Chemical
ChemComp-QFR / (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one


Mass: 509.620 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C26H31N5O4S / Feature type: SUBJECT OF INVESTIGATION
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 41 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.35 Å3/Da / Density % sol: 47.66 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, soaked with 1mM compound

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 19, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.76→358.85 Å / Num. obs: 42223 / % possible obs: 95.1 % / Redundancy: 12.9 % / Biso Wilson estimate: 71.98 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.194 / Rpim(I) all: 0.057 / Rrim(I) all: 0.202 / Net I/σ(I): 9.1
Reflection shellResolution: 2.766→2.814 Å / Redundancy: 12.3 % / Rmerge(I) obs: 2.804 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 1937 / CC1/2: 0.44 / Rpim(I) all: 0.556 / Rrim(I) all: 3.03 / % possible all: 40.2

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.20.1refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
PDB_EXTRACT3.27data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5nw1

5nw1


Resolution: 2.76→65.88 Å / SU ML: 0.4229 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.1625
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2631 2153 5.12 %RANDOM
Rwork0.2093 39896 --
obs0.212 42049 99.77 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 74.7 Å2
Refinement stepCycle: LAST / Resolution: 2.76→65.88 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10647 0 144 41 10832
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009211069
X-RAY DIFFRACTIONf_angle_d1.488515089
X-RAY DIFFRACTIONf_chiral_restr0.08771730
X-RAY DIFFRACTIONf_plane_restr0.01561959
X-RAY DIFFRACTIONf_dihedral_angle_d10.27591616
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.692480814373
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.806745306191
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.83156295611
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.818802280976
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.837983181855
ens_2d_4BX-RAY DIFFRACTIONTorsion NCS0.770924947323
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.786047380134
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.776548998064
ens_3d_4CX-RAY DIFFRACTIONTorsion NCS0.849585375675
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.76-2.820.3721470.33182610X-RAY DIFFRACTION100
2.82-2.890.36511370.31622587X-RAY DIFFRACTION99.89
2.89-2.970.39191410.29462615X-RAY DIFFRACTION99.96
2.97-3.060.34651550.27622596X-RAY DIFFRACTION99.93
3.06-3.150.34921570.27472592X-RAY DIFFRACTION99.93
3.15-3.270.31221250.25962639X-RAY DIFFRACTION99.89
3.27-3.40.33651290.25462640X-RAY DIFFRACTION99.96
3.4-3.550.25791420.22732640X-RAY DIFFRACTION99.93
3.55-3.740.27471520.22442633X-RAY DIFFRACTION99.93
3.74-3.970.26631310.20762636X-RAY DIFFRACTION99.82
3.97-4.280.26731330.1882690X-RAY DIFFRACTION99.75
4.28-4.710.19741570.16192673X-RAY DIFFRACTION99.89
4.71-5.390.21341520.17022687X-RAY DIFFRACTION99.86
5.39-6.790.28611430.21772750X-RAY DIFFRACTION99.69
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.323231853470.329666045726-0.6062914072177.61500220149-0.821447545026.943465896270.1122458256150.05995488603790.241353772242-0.0100527312981-0.2965419465210.536857609583-0.509431135082-0.2365591980250.2020742565470.5554900052630.0211986221205-0.04784885142830.5453992664060.02158830250510.475965586252-20.910746877645.7653025074-39.9299046885
23.21883089365-0.0640909164069-0.1735447515796.468286450071.332542206427.21837016481-0.2350205402760.7524268148460.725209130094-2.076061297760.06734171382360.992491053738-1.26266965583-2.136268609630.1163045544841.01546081950.22526009438-0.1304216688780.883958579439-0.03182680231410.666952372526-27.529430984151.486603275-46.5059528466
36.37753537568-0.9233839754370.1468898097673.24976728043-3.584001236584.20154722589-1.411217941760.210519666174-1.04268182849-1.024960961531.04449107743-0.4542006066110.487630098906-1.7343481626-0.04541632012041.00084593182-0.0920204379331-0.05985736436991.12935340997-0.002463373008010.52849301155-16.901830472443.2474199074-51.5680457982
48.582754014493.416475882051.389863928925.183847787855.478238424158.123933093990.8160271038890.691605705720.259751278723-0.0197828757811-0.3574976361440.2634873853321.145798355650.519130095293-0.5492489113960.5203666555050.100161573378-0.05287385146740.677756797176-0.06150162293120.652697251642-20.142571332536.2276026014-44.0331186894
53.193485391691.9041998551-0.5757734880961.983820592921.088078496852.99474190625-0.1968801365151.021622662030.260603152514-0.515648261229-0.09777184309920.0437914333922-0.6387656063371.275921449370.1122156222120.914034265929-0.04338679725150.05871594757260.583697592241-0.04460003821940.509750120476-17.814257772550.0215919635-46.026559036
65.690633676581.682285169083.457427873334.557260755752.396707657795.51660930765-0.9627383261420.6831704509822.10517777438-2.237736580480.407871697161-0.547307108266-0.8042656833830.01831446137790.9437598113170.919703772274-0.1537754331390.424007288820.8546088711750.180886036871.00156467863-5.7633737776355.1726426828-40.457643605
72.96420858281-1.191288010011.584109444830.860833620647-0.2508632810373.12920995666-1.13865226448-2.66663523268-0.1081475549741.090879857810.0311367984879-1.708818694260.2327842384021.821236200920.6006605564850.7129726255960.0787066343268-0.2037229750931.174249232630.1175395763581.211885320749.6733046105450.4026899093-25.1321130407
89.375672306634.97381927097-0.7311611344284.9485365443-0.6779405457812.76377963983-0.256562074591.602789961740.4630475400170.1683736434810.4967640961020.511134120849-0.179323084806-0.527453482555-0.02319766582170.8831700311430.0214937180576-0.08270684781890.6562064369730.004737441687450.605796363968-19.746441648457.9498803458-31.6967879103
97.306564339092.59431485818-1.661337883753.68491541643-0.2469679329824.136612813380.223573704937-0.4737563729220.346618242886-0.4100689944170.2943983794580.4205176453980.132366575675-0.1700815017450.007609986576590.7353458230890.129476067374-0.08264858496640.6477639046540.005629379593780.693992663831-20.689388663156.8578734111-25.4231148434
103.51422508353-1.168869595562.496339031994.85443408546-1.707084415372.02108288030.0768215892596-0.2452119662711.65907018558-0.3105221526080.6887655414950.55738386027-0.706120512608-0.794453842331-0.04548682356151.446177488140.06583553985120.08152035239960.8593369331830.03019072758191.10563044442-22.18023817764.2624614876-29.0745636893
114.476410572681.026774919730.5693571930715.07730019275-0.3134369428412.9868508922-0.3507233518930.05494439161230.551088458421-0.01784701578590.246233735603-0.153648571652-0.4115735896580.4410338891570.114127438340.797619957767-0.04036862613240.01363710554880.6130673156020.07170975156740.58882381369-11.088067702254.026556117-27.8466324931
125.840305999351.577499589493.915627986822.7009880075-1.919522201856.1364010591-0.425340629196-1.21562352291-0.116533311220.4577190261990.9771464566750.8411786492451.847138222120.195294414539-0.6031479133940.863743927336-0.0623578602310.06475365338370.7505847971970.1064466597770.72146674111-19.156283209336.9091674985-22.6365470318
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606.2433131721.434509439543.250315806752.836997633012.720132024663.31363178140.492594021573-0.628684921802-0.2616904040570.322319216443-0.6059716116060.0008403060569480.323907042558-0.1733500792720.2894387797170.6057812063550.06634599505630.07653621049590.7501065089550.09592254179620.487324344988-22.856810414932.110718167-74.426973877
612.807615699280.4764789356030.8578025558283.54963082049-0.2678851355975.17702693942-0.4987894941360.9198950106940.4833946200030.0535891036850.13523837362-0.354318793094-1.334630691931.374676070430.4167377748030.639029631312-0.180769250755-0.2427638477471.073441865050.1665830842170.6691443549-2.1952769826449.9353144529-75.916570532
623.528984512321.053411122084.245919005953.846142202131.4628126426.57131645423-0.928109776480.5128486623191.53888486307-0.2921228745370.234095604887-0.331989663065-1.449502616781.339148167490.369646860990.832689737511-0.1018397735570.02582897691461.175673086260.1586027678680.855757300297-4.53882946646.732204645-82.7136662015
631.64422033019-2.54297193104-0.6282819722077.56075405648-0.2548338583242.614783726110.539481641229-0.08966812493740.00400436505771-2.90968192633-0.183455411838-2.814733925150.137473930354-0.0007577458278820.4348937124511.02788248125-0.10613104450.01716353710540.7641639546410.1369091246660.923613397259-11.818335127734.1102223366-92.0993156018
646.18882692564-0.928093594346-0.3351741211398.43135463388-0.6447477356632.658842104360.7663451195-0.2346537462520.413961927719-0.596107521271-0.6071705790851.18751614565-0.521518992595-1.166240592890.08720548391140.7698407148490.0433718884005-0.006471129410710.6483277147380.009869875627590.554565047121-15.5839559522-2.03638940823-37.8870645433
655.480897800382.51558502904-1.763784228866.5584149321-0.6404532212396.27324738380.2617639168050.05980821507460.380995463418-0.576158273732-0.3820023560841.09139614373-0.312058812501-1.518832613710.005662347961720.7066563110270.111016238729-0.06588439121680.8253644380040.1047997819350.620679693941-19.95472881983.83626541903-42.706135809
665.93257347712-1.637758226050.3841995058449.25486592979-2.036041142887.352947580711.48545739655-0.3018192918461.54078159231-2.13213324772-1.74143374318-0.269994505866-0.427072604867-0.3228786416750.145342039290.943942046228-0.0257827438175-0.2316279252471.48372053662-0.1360481844660.473550858838-15.95430424764.22668896671-51.1398080886
679.590507560911.12835039742-3.916394780667.29629236260.3973293268961.6917637530.9485390115971.021027158011.99901990684-1.749201695210.1959594645770.9462810724560.684184440694-1.68584722806-0.192069720530.897799140973-0.182743254573-0.1874649522850.9725192112120.05161148028810.388723860757-17.9961119539-4.76165073787-51.6193820536
680.03153659910390.710854373624-0.764403928893.74285838295-3.675149812523.874097396661.055047233730.342101929663-1.15304225007-0.5658067375070.706532903579-0.3737684644172.82108327693-0.991286973373-0.1090768911860.9027343613860.00418761787949-0.05094262009150.76823825997-0.08298268765030.650248196837-13.7764300212-9.15336983237-39.2810092628
694.62302997712-0.51941737531-0.6285097238318.48491662593-6.953210609495.08770643639-0.2642408530010.5954423273690.739477692625-1.44846545509-0.640641392171-0.7301290207510.7101830541131.046149396410.5095810095111.20662329336-0.0411194709408-0.1115154996240.9367616292210.09712397712120.735789097075-12.42229611968.15074796105-49.6277791059
703.370975824274.032795900263.678689565915.152376603553.018997269396.909734836190.718124543366-0.374988917107-0.842624326542-0.438377661466-0.0015347395362-1.3702423676-0.4208999153990.623954440046-1.091830298540.6470374222470.09711803529590.1351065497061.001501823140.01918356484260.9461125310185.379583939685.73226756994-30.0465173926
713.75501815653.0915994322-0.6230073094793.805312084621.067738704253.99238191614-0.2673594554880.9717259569671.063947457520.5292937353031.513808607411.99606002855-0.76389416616-0.85492028528-0.003692022064290.962739493997-0.0119127243842-0.04638321801460.8185287031060.2214784056850.873768544338-22.093178914610.296636978-32.4865156951
722.20538111854-0.268058993491-1.675030905139.52786356851-0.6568415471121.27595035615-0.4830109577020.4413145540440.334484687078-1.76692061663-0.0479940655288-2.775014385020.09592070444160.352521662106-0.06117695028260.87727802591-0.02759949400510.05897506671580.7890493168490.007566973060120.546802529758-7.3533642839814.3372847302-32.4394805091
734.3284927514-0.1184950022330.1089347632233.849582980761.924077731155.946969645760.168357291659-0.4388738585890.02232367976780.148143601731-0.1495074061430.07646816680270.00349786022985-0.5820320114860.1790682034290.8079947698890.1849493273820.06958973930510.6498646328650.09174676007920.827456506007-18.91120894729.47522959021-25.1773990462
747.05138872045-1.40144404042-0.7836582397052.654643200252.534229871633.39629864964-0.484095912237-0.2131905947033.38380288808-0.4967584082950.25256016563-0.700004468292-1.45652024381-1.44280716628-0.1208177472351.257822334060.0025037255479-0.00911678317840.806375115364-0.006378557887580.840414576352-10.32429766916.160041665-26.9371270757
753.408380262462.743512281080.2941158652534.30336720295-3.551937423247.42557828210.1918332805691.145975068750.4440066518240.4291038618951.013684058950.297559558531-0.738200942912-0.891348932141-0.5580866863620.9892481375490.06035452301580.07495342282350.5988169276950.02525399174280.666359161412-10.91544542191.90083503558-26.6370598125
766.64472115384-0.9452001058440.1881214839932.99009844483-2.71336942942.58507224130.421332449032-1.59307087917-0.322257373403-0.04461471378680.1656257287330.34475247788-0.32932565459-1.14391861745-0.8800051442680.84979582036-0.01448970540920.02810544286340.682251929547-0.0121504440720.678017962731-14.7082519133-10.0563040965-23.4508065605
779.74686159724-0.311725391708-5.053322053035.82067678677-0.2073149835812.848276100860.7199711141190.8960029118040.400180451670.211207488615-0.410213988465-0.673198365971-1.07978715612-0.281248625497-0.3167685488480.811030896703-0.05629585529280.02156600938520.5602997087870.007975468226660.823520178528-3.428462732565.42933824279-20.8604247523
783.909739283084.30202836707-0.4895390581331.998751862662.81272203892.537141337970.722342448976-1.910584955490.2880837864771.39051685421-0.572397584315-0.540811953740.0115785991304-1.852794583290.2631654704690.315317323107-0.01498850340490.01078651616951.13480000205-0.1528130662360.751975319382-13.7156889717-21.53157073126.07326267309
795.267452984011.30519610345-1.088799795795.898491077930.5959251060372.85740560058-0.252850501266-0.2120388231320.0278020720329-0.12821262264-0.141948903834-0.134121405519-0.182353302050.01357042025060.125415938870.5399390419120.0109266930415-0.02246096485130.457123685905-0.01273069089520.605533402488-7.94771057742-24.8715726363-8.08637828931
802.282720677750.911947576746-1.163110701816.53746140527-1.697668005583.959417517110.0193747600535-0.2866127938110.2077576426770.222260429071-0.0976139720629-0.0782282205155-0.5608440730530.156459078230.2940755330560.69101699564-0.0297764490659-0.1154508504520.6031016986090.01885350019570.532261438627-9.6311600675-20.1850985434-7.19140152245
813.91117096520.4951208844430.07363329587567.01829264432-1.345700602613.69597614006-0.397592519891-0.0549352063012-0.325267661142-0.3424891578711.18796272305-0.0181311608702-0.8793943462110.0629265009708-0.102691709340.6439369710480.0508036176538-0.01383358125290.6921143394770.02564686983740.640174309589-19.4537219632-24.9413379859-7.79179970384
820.2423303033082.94482343391-1.560518952514.55227104252-1.402262833681.542471119930.00214204323106-0.0107653703791-0.4975791461450.3348356166540.144580620224-0.900137359824-0.3378368790560.07607392262770.1484072872750.8204665025790.0107175547936-0.04025830200020.5839974887670.0338221384550.764106120726-5.39025430989-8.9312200307-15.300335445
830.7868014351561.18500817602-0.5712586570142.15451262314-1.709580841911.21988467530.4007670192480.01737674150880.4647276986462.60238467354-0.943178691314-1.22231906385-2.812986001570.6857190673080.7897679604691.62953001226-0.276948868069-0.2921483621430.851655516720.1485467746471.071905347891.729489388562.69589996356-7.92273739185
847.427636554061.03487352608-0.5545443138733.82093935103-0.4783856338482.93481958068-1.95645569118-0.8267636564371.215924113830.1677659783211.99718433946-0.639636955836-1.071849854571.341194209950.371860216581.53317157583-0.010225255895-0.2942325384931.06135718877-0.1850356516820.990608743863-11.9047156642-8.306371801011.39235659828
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11(chain A and resid 1:25)AA1 - 251 - 25
22(chain A and resid 26:44)AA26 - 4426 - 44
33(chain A and resid 45:52)AA45 - 5245 - 52
44(chain A and resid 53:67)AA53 - 6753 - 67
55(chain A and resid 68:88)AA68 - 8868 - 88
66(chain A and resid 89:97)AA89 - 9789 - 97
77(chain A and resid 98:104)AA98 - 10498 - 104
88(chain B and resid 16:25)BB16 - 251 - 10
99(chain B and resid 26:49)BB26 - 4911 - 34
1010(chain B and resid 56:61)BB56 - 6135 - 40
1111(chain B and resid 62:78)BB62 - 7841 - 57
1212(chain B and resid 79:89)BB79 - 8958 - 68
1313(chain B and resid 90:98)BB90 - 9869 - 77
1414(chain B and resid 99:112)BB99 - 11278 - 91
1515(chain C and resid 62:77)CC62 - 771 - 16
1616(chain C and resid 78:109)CC78 - 10917 - 48
1717(chain C and resid 110:118)CC110 - 11849 - 57
1818(chain C and resid 119:134)CC119 - 13458 - 73
1919(chain C and resid 135:177)CC135 - 17774 - 116
2020(chain C and resid 178:193)CC178 - 193117 - 132
2121(chain C and resid 194:206)CC194 - 206133 - 145
2222(chain D and resid 1:6)DE1 - 61 - 6
2323(chain D and resid 7:45)DE7 - 457 - 45
2424(chain D and resid 46:53)DE46 - 5346 - 53
2525(chain D and resid 54:61)DE54 - 6154 - 61
2626(chain D and resid 62:68)DE62 - 6862 - 68
2727(chain D and resid 69:87)DE69 - 8769 - 87
2828(chain D and resid 88:104)DE88 - 10488 - 104
2929(chain E and resid 16:21)EF16 - 211 - 6
3030(chain E and resid 22:33)EF22 - 337 - 18
3131(chain E and resid 34:39)EF34 - 3919 - 24
3232(chain E and resid 40:48)EF40 - 4825 - 33
3333(chain E and resid 56:77)EF56 - 7734 - 55
3434(chain E and resid 78:97)EF78 - 9756 - 75
3535(chain E and resid 98:112)EF98 - 11276 - 90
3636(chain F and resid 62:78)FG62 - 781 - 17
3737(chain F and resid 79:128)FG79 - 12818 - 67
3838(chain F and resid 129:137)FG129 - 13768 - 76
3939(chain F and resid 138:147)FG138 - 14777 - 86
4040(chain F and resid 148:162)FG148 - 16287 - 101
4141(chain F and resid 163:196)FG163 - 196102 - 135
4242(chain F and resid 197:206)FG197 - 206136 - 145
4343(chain G and resid 1:46)GI1 - 461 - 46
4444(chain G and resid 47:57)GI47 - 5747 - 57
4545(chain G and resid 58:68)GI58 - 6858 - 68
4646(chain G and resid 69:83)GI69 - 8369 - 83
4747(chain G and resid 84:89)GI84 - 8984 - 89
4848(chain G and resid 90:97)GI90 - 9790 - 97
4949(chain G and resid 98:104)GI98 - 10498 - 104
5050(chain H and resid 16:20)HJ16 - 201 - 5
5151(chain H and resid 21:27)HJ21 - 276 - 12
5252(chain H and resid 28:45)HJ28 - 4513 - 30
5353(chain H and resid 46:58)HJ46 - 5831 - 36
5454(chain H and resid 59:77)HJ59 - 7737 - 55
5555(chain H and resid 78:94)HJ78 - 9456 - 72
5656(chain H and resid 95:112)HJ95 - 11273 - 90
5757(chain I and resid 62:73)IK62 - 731 - 12
5858(chain I and resid 74:109)IK74 - 10913 - 48
5959(chain I and resid 110:144)IK110 - 14449 - 83
6060(chain I and resid 145:157)IK145 - 15784 - 96
6161(chain I and resid 158:183)IK158 - 18397 - 122
6262(chain I and resid 184:194)IK184 - 194123 - 133
6363(chain I and resid 195:208)IK195 - 208134 - 147
6464(chain J and resid 1:8)JM1 - 81 - 8
6565(chain J and resid 9:37)JM9 - 379 - 37
6666(chain J and resid 38:48)JM38 - 4838 - 48
6767(chain J and resid 49:57)JM49 - 5749 - 57
6868(chain J and resid 58:70)JM58 - 7058 - 70
6969(chain J and resid 71:89)JM71 - 8971 - 88
7070(chain J and resid 90:104)JM90 - 10489 - 103
7171(chain K and resid 16:20)KN16 - 201 - 5
7272(chain K and resid 21:27)KN21 - 276 - 12
7373(chain K and resid 28:47)KN28 - 4713 - 32
7474(chain K and resid 48:67)KN48 - 6733 - 43
7575(chain K and resid 68:81)KN68 - 8144 - 57
7676(chain K and resid 82:94)KN82 - 9458 - 70
7777(chain K and resid 95:112)KN95 - 11271 - 88
7878(chain L and resid 62:67)LO62 - 671 - 6
7979(chain L and resid 68:109)LO68 - 1097 - 48
8080(chain L and resid 110:131)LO110 - 13149 - 70
8181(chain L and resid 132:144)LO132 - 14471 - 83
8282(chain L and resid 145:174)LO145 - 17484 - 113
8383(chain L and resid 175:196)LO175 - 196114 - 135
8484(chain L and resid 197:204)LO197 - 204136 - 143

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