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- PDB-7jxp: EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-... -

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Open data


ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7jxp
TitleEGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02
ComponentsEpidermal growth factor receptor
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / EGFR / ErbB1 / kinase / inhibitor / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex
Function / homology
Function and homology information


response to hydroxyisoflavone / multivesicular body, internal vesicle lumen / positive regulation of prolactin secretion / negative regulation of cardiocyte differentiation / positive regulation of protein kinase C activity / diterpenoid metabolic process / Shc-EGFR complex / ovulation cycle / Inhibition of Signaling by Overexpressed EGFR / epidermal growth factor receptor activity ...response to hydroxyisoflavone / multivesicular body, internal vesicle lumen / positive regulation of prolactin secretion / negative regulation of cardiocyte differentiation / positive regulation of protein kinase C activity / diterpenoid metabolic process / Shc-EGFR complex / ovulation cycle / Inhibition of Signaling by Overexpressed EGFR / epidermal growth factor receptor activity / EGFR interacts with phospholipase C-gamma / positive regulation of mucus secretion / response to UV-A / epidermal growth factor binding / PLCG1 events in ERBB2 signaling / tongue development / midgut development / ERBB2-EGFR signaling pathway / hydrogen peroxide metabolic process / PTK6 promotes HIF1A stabilization / digestive tract morphogenesis / regulation of nitric-oxide synthase activity / morphogenesis of an epithelial fold / ERBB2 Activates PTK6 Signaling / intracellular vesicle / Signaling by EGFR / response to cobalamin / transmembrane receptor protein tyrosine kinase activator activity / protein tyrosine kinase activator activity / negative regulation of epidermal growth factor receptor signaling pathway / Signaling by ERBB4 / regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / eyelid development in camera-type eye / protein insertion into membrane / cerebral cortex cell migration / ERBB2 Regulates Cell Motility / regulation of JNK cascade / : / PI3K events in ERBB2 signaling / positive regulation of cyclin-dependent protein serine/threonine kinase activity / negative regulation of mitotic cell cycle / hair follicle development / MAP kinase kinase kinase activity / Estrogen-dependent nuclear events downstream of ESR-membrane signaling / embryonic placenta development / positive regulation of bone resorption / positive regulation of G1/S transition of mitotic cell cycle / GAB1 signalosome / positive regulation of nitric oxide mediated signal transduction / salivary gland morphogenesis / peptidyl-tyrosine autophosphorylation / regulation of peptidyl-tyrosine phosphorylation / positive regulation of phosphorylation / positive regulation of glial cell proliferation / positive regulation of vasoconstriction / Signaling by ERBB2 / cellular response to epidermal growth factor stimulus / cellular response to cadmium ion / GRB2 events in EGFR signaling / SHC1 events in EGFR signaling / positive regulation of DNA repair / EGFR Transactivation by Gastrin / GRB2 events in ERBB2 signaling / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / transmembrane receptor protein tyrosine kinase activity / SHC1 events in ERBB2 signaling / ossification / positive regulation of synaptic transmission, glutamatergic / neurogenesis / cellular response to dexamethasone stimulus / basal plasma membrane / regulation of ERK1 and ERK2 cascade / neuron projection morphogenesis / positive regulation of superoxide anion generation / positive regulation of DNA replication / Signal transduction by L1 / epithelial cell proliferation / cellular response to estradiol stimulus / NOTCH3 Activation and Transmission of Signal to the Nucleus / positive regulation of epithelial cell proliferation / astrocyte activation / liver regeneration / positive regulation of protein localization to plasma membrane / EGFR downregulation / cell surface receptor protein tyrosine kinase signaling pathway / cellular response to amino acid stimulus / positive regulation of smooth muscle cell proliferation / Signaling by ERBB2 TMD/JMD mutants / positive regulation of MAP kinase activity / clathrin-coated endocytic vesicle membrane / lung development / Constitutive Signaling by EGFRvIII / Signaling by ERBB2 ECD mutants / epidermal growth factor receptor signaling pathway / Signaling by ERBB2 KD Mutants / negative regulation of protein catabolic process / receptor protein-tyrosine kinase / Downregulation of ERBB2 signaling / kinase binding / ruffle membrane
Similarity search - Function
: / Epidermal growth factor receptor transmembrane-juxtamembrane segment / Tyrosine protein kinase, EGF/ERB/XmrK receptor / Growth factor receptor domain 4 / Growth factor receptor domain IV / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain ...: / Epidermal growth factor receptor transmembrane-juxtamembrane segment / Tyrosine protein kinase, EGF/ERB/XmrK receptor / Growth factor receptor domain 4 / Growth factor receptor domain IV / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain / Furin-like repeat / Furin-like repeats / Growth factor receptor cysteine-rich domain superfamily / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / Tyrosine-protein kinase, active site / Protein tyrosine and serine/threonine kinase / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / Chem-JBJ / Chem-YY3 / Epidermal growth factor receptor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.16 Å
AuthorsBeyett, T.S. / Eck, M.J.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI)5R01CA201049-05 United States
National Institutes of Health/National Cancer Institute (NIH/NCI)1F32CA247198-01 United States
CitationJournal: Nat Commun / Year: 2022
Title: Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Authors: Beyett, T.S. / To, C. / Heppner, D.E. / Rana, J.K. / Schmoker, A.M. / Jang, J. / De Clercq, D.J.H. / Gomez, G. / Scott, D.A. / Gray, N.S. / Janne, P.A. / Eck, M.J.
History
DepositionAug 27, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 8, 2021Provider: repository / Type: Initial release
Revision 1.1May 18, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
D: Epidermal growth factor receptor
A: Epidermal growth factor receptor
C: Epidermal growth factor receptor
F: Epidermal growth factor receptor
B: Epidermal growth factor receptor
E: Epidermal growth factor receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)232,73022
Polymers226,3486
Non-polymers6,38316
Water5,386299
1
D: Epidermal growth factor receptor
hetero molecules

F: Epidermal growth factor receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)77,5978
Polymers75,4492
Non-polymers2,1486
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_565x,y+1,z1
Buried area5290 Å2
ΔGint-45 kcal/mol
Surface area26340 Å2
MethodPISA
2
A: Epidermal growth factor receptor
E: Epidermal growth factor receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)77,5677
Polymers75,4492
Non-polymers2,1175
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4200 Å2
ΔGint-32 kcal/mol
Surface area26270 Å2
MethodPISA
3
B: Epidermal growth factor receptor
hetero molecules

C: Epidermal growth factor receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)77,5677
Polymers75,4492
Non-polymers2,1175
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_556x,y,z+11
Buried area4220 Å2
ΔGint-31 kcal/mol
Surface area26610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)57.113, 94.741, 95.569
Angle α, β, γ (deg.)70.560, 78.400, 79.180
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 700 through 765 or resid 767...
21(chain B and (resid 700 through 765 or resid 767...
31(chain C and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))
41(chain D and (resid 700 through 765 or resid 767...
51(chain E and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))
61(chain F and (resid 700 through 765 or resid 767...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ASNASNVALVAL(chain A and (resid 700 through 765 or resid 767...AB700 - 7659 - 74
12ALAALAALAALA(chain A and (resid 700 through 765 or resid 767...AB767 - 85976 - 168
13VALVALLEULEU(chain A and (resid 700 through 765 or resid 767...AB876 - 907185 - 216
14THRTHRMETMET(chain A and (resid 700 through 765 or resid 767...AB909 - 1007218 - 316
21ASNASNVALVAL(chain B and (resid 700 through 765 or resid 767...BE700 - 7659 - 74
22ALAALAALAALA(chain B and (resid 700 through 765 or resid 767...BE767 - 85976 - 168
23VALVALLEULEU(chain B and (resid 700 through 765 or resid 767...BE876 - 907185 - 216
24THRTHRMETMET(chain B and (resid 700 through 765 or resid 767...BE909 - 1007218 - 316
31ASNASNVALVAL(chain C and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))CC700 - 7659 - 74
32ALAALALEULEU(chain C and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))CC767 - 90776 - 216
33THRTHRMETMET(chain C and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))CC909 - 1007218 - 316
41ASNASNVALVAL(chain D and (resid 700 through 765 or resid 767...DA700 - 7659 - 74
42ALAALAALAALA(chain D and (resid 700 through 765 or resid 767...DA767 - 85976 - 168
43VALVALLEULEU(chain D and (resid 700 through 765 or resid 767...DA876 - 907185 - 216
44THRTHRMETMET(chain D and (resid 700 through 765 or resid 767...DA909 - 1007218 - 316
51ASNASNVALVAL(chain E and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))EF700 - 7659 - 74
52ALAALALEULEU(chain E and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))EF767 - 90776 - 216
53THRTHRMETMET(chain E and (resid 700 through 765 or resid 767 through 907 or resid 909 through 1007))EF909 - 1007218 - 316
61ASNASNVALVAL(chain F and (resid 700 through 765 or resid 767...FD700 - 7659 - 74
62ALAALAALAALA(chain F and (resid 700 through 765 or resid 767...FD767 - 85976 - 168
63VALVALLEULEU(chain F and (resid 700 through 765 or resid 767...FD876 - 907185 - 216
64THRTHRMETMET(chain F and (resid 700 through 765 or resid 767...FD909 - 1007218 - 316

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Components

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Protein , 1 types, 6 molecules DACFBE

#1: Protein
Epidermal growth factor receptor / / Proto-oncogene c-ErbB-1 / Receptor tyrosine-protein kinase erbB-1


Mass: 37724.598 Da / Num. of mol.: 6 / Fragment: kinase domain / Mutation: T790M, V948R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: EGFR, ERBB, ERBB1, HER1 / Plasmid: pTriEX / Cell line (production host): Sf9 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: P00533, receptor protein-tyrosine kinase

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Non-polymers , 5 types, 315 molecules

#2: Chemical
ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#3: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical
ChemComp-JBJ / (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide


Mass: 543.612 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C29H26FN5O3S / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-YY3 / N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide / Osimertinib / AZD 9291 / Osimertinib


Mass: 499.607 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C28H33N7O2 / Feature type: SUBJECT OF INVESTIGATION / Comment: medication, inhibitor*YM
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 299 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.09 Å3/Da / Density % sol: 41.21 % / Mosaicity: 0.148 °
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 / Details: 0.1 M Bis-Tris pH 5.5, 28% (w/v) PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9793 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 15, 2019
RadiationMonochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 2.16→89.11 Å / Num. obs: 81966 / % possible obs: 83.3 % / Redundancy: 3.6 % / Biso Wilson estimate: 35.135 Å2 / Rpim(I) all: 0.066 / Rrim(I) all: 0.128 / Net I/σ(I): 6.2 / Num. measured all: 295266
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Mean I/σ(I) obsNum. measured allNum. unique obsRpim(I) allRrim(I) all% possible all
2.16-2.23.11.1678521630.771.42843.4
5.86-89.183.813.11672644370.0350.06890.3

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
xia2data scaling
PDB_EXTRACT3.25data extraction
xia2data reduction
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5D41

5d41


Resolution: 2.16→89.11 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 31.27 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2473 4040 4.94 %
Rwork0.2122 77710 -
obs0.2139 81750 83.12 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 152.15 Å2 / Biso mean: 57.9814 Å2 / Biso min: 23.47 Å2
Refinement stepCycle: final / Resolution: 2.16→89.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14364 0 436 299 15099
Biso mean--50.29 50.13 -
Num. residues----1783
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A8750X-RAY DIFFRACTION6.255TORSIONAL
12B8750X-RAY DIFFRACTION6.255TORSIONAL
13C8750X-RAY DIFFRACTION6.255TORSIONAL
14D8750X-RAY DIFFRACTION6.255TORSIONAL
15E8750X-RAY DIFFRACTION6.255TORSIONAL
16F8750X-RAY DIFFRACTION6.255TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 29

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.16-2.190.399600.3181331139141
2.19-2.210.3284870.30971548163548
2.21-2.240.2718820.30531609169150
2.24-2.270.3775930.32271788188155
2.27-2.30.28661050.31041988209361
2.3-2.330.29751030.30062116221967
2.33-2.370.34391240.28712363248773
2.37-2.410.34681220.29122692281483
2.41-2.450.29261630.27443021318495
2.45-2.490.31241740.26943036321094
2.49-2.530.34421550.26483009316494
2.53-2.580.30871550.26163014316993
2.58-2.630.31611750.26362959313493
2.63-2.690.30921690.24572923309292
2.69-2.750.27261720.24352889306191
2.75-2.820.28151530.23032790294386
2.82-2.90.28341660.22323026319294
2.9-2.980.27191490.22143085323495
2.98-3.080.26121280.22773010313894
3.08-3.190.28231570.22823049320693
3.19-3.320.28151270.22812928305591
3.32-3.470.28091460.20852740288685
3.47-3.650.21831740.20373034320895
3.65-3.880.1951740.18223049322395
3.88-4.180.2151440.18092982312693
4.18-4.60.18021530.16422810296387
4.6-5.270.20341270.18023099322695
5.27-6.640.22981490.20042887303690
6.64-89.110.20991540.17452935308991
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)
15.0199-0.05640.3594.47510.26565.552-0.13290.21690.385-0.4493-0.38091.1398-0.1922-0.83250.470.37470.0235-0.15820.3911-0.10750.5778-35.85821.184-47.291
25.99090.43612.02292.2216-1.08913.30870.47130.4035-1.0773-0.1526-0.43390.66860.6668-0.5844-0.09070.3617-0.07770.05930.4213-0.23390.6984-36.0518.923-40.102
34.0636-0.73421.33084.05440.51033.2514-0.23630.27560.5343-0.5882-0.1442-0.051-0.2168-0.09310.3360.4282-0.0305-0.05080.21420.00790.2572-21.90317.264-47.473
42.8092-1.0391-0.55834.85171.56373.8519-0.01550.0591-0.1360.0437-0.2050.32190.389-0.45550.25450.2655-0.04350.02870.21570.04370.2038-21.2163.806-42.769
54.79731.45360.49735.54391.71613.7498-0.02860.0199-0.8231-0.02170.0863-0.85650.47580.3172-0.04380.30770.03630.05460.21540.05050.4836-9.939-2.134-45.064
62.4441-3.4546-1.97555.86324.02142.97930.1356-0.92390.88630.1280.4007-0.849-0.03180.8261-0.60490.3731-0.0867-0.00240.5099-0.01990.6431-8.33420.354-34.632
73.0448-0.6314-1.2642.78860.52813.49130.08950.27990.269-0.11110.0384-0.4715-0.21540.1039-0.13870.2586-0.0093-0.00180.22690.03180.2887-38.847-33.036-56.001
82.6853-1.57240.68234.4914-3.92873.6218-0.3452-0.57881.36541.1020.4276-1.2747-1.21240.5238-0.29810.61240.0742-0.00330.4766-0.13350.7999-35.397-18.647-45.837
94.6356-0.38940.11855.04461.06512.7230.0588-0.28450.49890.62480.10870.0227-0.3833-0.2732-0.15170.42920.09670.07210.32610.03150.2321-54.647-23.982-40.892
104.2851-2.9768-3.07495.0163.42052.60890.21751.1424-0.9223-0.09-0.68041.12650.2247-1.15590.45860.4183-0.0194-0.00950.8864-0.11170.5568-59.037-42.271-59.152
112.86690.0091-0.84794.87340.12143.3084-0.00710.04580.981-0.52140.5189-0.9913-0.62480.4206-0.54480.525-0.14580.22540.5380.02741.0174-33.63-9.591-93.158
122.2871.1370.38763.7890.33664.1312-0.1041-0.03110.7746-0.1430.4815-1.3472-0.62070.7965-0.29040.4079-0.05250.02240.489-0.12031.0335-31.575-10.479-86.857
132.85010.6131-1.69675.65040.80695.8306-0.04220.48310.2172-0.538-0.1040.151-0.3592-0.65250.13640.3829-0.003-0.08410.2468-0.03440.2949-52.498-9.973-89.076
142.1616-0.88820.23214.32761.5943.7427-0.1088-0.52350.65920.40740.0864-0.6274-0.24170.17180.02340.2907-0.0009-0.08670.3433-0.10090.4206-48.722-8.651-74.462
153.2187-0.52080.33544.44011.49113.5696-0.242-0.91870.70460.688-0.10270.2032-0.1253-0.61570.33230.41120.0608-0.03680.7005-0.24470.4691-59.199-5.739-68.751
162.6323-2.5442-3.32164.40644.33994.5958-0.11210.1283-0.55840.208-0.69361.43790.4329-0.72560.71560.365-0.10580.01930.6972-0.23740.7831-59.72-22.917-87.295
175.7103-0.3045-1.16245.99031.02555.1517-0.0507-0.1510.3963-0.25960.038-0.5229-0.46190.2915-0.08740.3356-0.054-0.00910.2670.01080.4426-32.11-53.273-35.061
184.64920.3416-0.64686.33391.7695.0089-0.1599-0.12350.5873-0.67310.3762-0.7317-0.69270.8312-0.20090.3576-0.04860.01160.33750.03190.5118-30.878-53.756-36.988
197.73323.1583-2.25845.3744-1.0515.40760.1311-0.44380.92690.6877-0.2647-0.0156-0.40770.41670.1910.32820.0471-0.09760.3018-0.04580.5278-30.945-55.135-21.604
207.007-0.8454-0.84282.29420.16454.94090.3040.35440.5747-0.2415-0.49190.5201-0.444-0.69560.17170.40650.0692-0.14550.2891-0.11570.5758-45.455-52.077-31.797
211.8383-2.4954-0.22463.2599-0.09364.2843-0.2715-0.26640.67770.409-0.1935-0.0106-0.4243-0.17790.48010.33810.004-0.10530.3702-0.1730.5939-45.843-50.975-17.634
222.556-0.22870.93922.9256-0.22743.7857-0.2354-0.5240.56930.3906-0.19450.6329-0.5324-1.03450.42650.47840.11980.01220.6752-0.28530.7755-57.001-46.83-12.674
233.7745-2.5084-2.15041.66511.51551.15120.0561-0.0521-0.6299-0.0267-0.5441.49520.3217-0.84890.57320.407-0.04570.00330.866-0.39291.1441-58.695-65.381-29.068
243.2678-1.76310.76567.17010.56443.18630.0860.3788-0.1417-0.682-0.39180.4656-0.1686-0.64610.18260.37990.07840.02450.5095-0.03080.2955-35.6580.425-17.071
252.7316-1.80250.36925.9680.32912.71960.06990.32340.1182-0.2396-0.0859-0.22040.0242-0.20010.03150.26690.0010.10020.3438-0.01440.2191-26.163-7.365-13.608
262.77662.02712.20871.4591.60591.6092-0.06890.4348-0.2703-1.1438-0.25920.42810.5099-0.34610.18790.72810.0360.08430.454-0.04340.6258-32.297-19.738-24.685
272.3184-1.43723.04182.83940.79587.76140.13630.5573-0.5042-0.498-0.10510.27090.6483-0.72940.13410.4581-0.05310.09970.4015-0.17610.3923-24.143-25.009-24.666
282.7810.0113-0.2185.47661.97626.0864-0.10580.2004-0.3635-0.12170.3256-1.14770.54850.8243-0.21260.36170.08180.1210.3758-0.05050.6537-10.104-22.09-17.8
293.1087-2.2633-1.27382.31121.77771.4308-0.0219-0.35520.2686-0.09440.4391-1.62380.19190.9086-0.40740.4335-0.00290.08610.6548-0.18651.1167-8.135-0.318-5.711
306.350.6433-1.34676.36560.82543.7996-0.33261.1488-0.4688-1.26190.04090.6532-0.397-0.52240.16660.5751-0.0422-0.17941.0366-0.01040.4663-52.53-49-77.669
312.20321.0786-0.8696.03930.76172.5712-0.48941.0828-0.9105-0.75340.4684-0.70540.2433-0.39750.030.5448-0.2160.18040.8182-0.37180.659-42.88-61.424-74.097
321.0330.298-1.232.11150.17542.1903-0.85730.1792-1.8528-0.4886-0.1958-1.63670.80310.33590.7460.9789-0.0510.49350.676-0.66481.9081-27.838-74.633-73.649
331.8593-1.6253-0.90911.72941.03690.9055-0.2206-0.1694-0.5339-0.04480.5232-2.11590.3520.8911-0.32360.559-0.05310.03880.8144-0.29861.4416-26.928-52.081-62.311
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN D AND RESID 700:752 )D700 - 752
2X-RAY DIFFRACTION2( CHAIN D AND RESID 753:778 )D753 - 778
3X-RAY DIFFRACTION3( CHAIN D AND RESID 779:810 )D779 - 810
4X-RAY DIFFRACTION4( CHAIN D AND RESID 811:892 )D811 - 892
5X-RAY DIFFRACTION5( CHAIN D AND RESID 893:978 )D893 - 978
6X-RAY DIFFRACTION6( CHAIN D AND RESID 979:1007 )D979 - 1007
7X-RAY DIFFRACTION7( CHAIN A AND RESID 700:853 )A700 - 853
8X-RAY DIFFRACTION8( CHAIN A AND RESID 854:877 )A854 - 877
9X-RAY DIFFRACTION9( CHAIN A AND RESID 878:978 )A878 - 978
10X-RAY DIFFRACTION10( CHAIN A AND RESID 979:1007 )A979 - 1007
11X-RAY DIFFRACTION11( CHAIN C AND RESID 700:731 )C700 - 731
12X-RAY DIFFRACTION12( CHAIN C AND RESID 732:786 )C732 - 786
13X-RAY DIFFRACTION13( CHAIN C AND RESID 787:810 )C787 - 810
14X-RAY DIFFRACTION14( CHAIN C AND RESID 811:908 )C811 - 908
15X-RAY DIFFRACTION15( CHAIN C AND RESID 909:978 )C909 - 978
16X-RAY DIFFRACTION16( CHAIN C AND RESID 979:1007 )C979 - 1007
17X-RAY DIFFRACTION17( CHAIN F AND RESID 700:731 )F700 - 731
18X-RAY DIFFRACTION18( CHAIN F AND RESID 732:752 )F732 - 752
19X-RAY DIFFRACTION19( CHAIN F AND RESID 753:778 )F753 - 778
20X-RAY DIFFRACTION20( CHAIN F AND RESID 779:810 )F779 - 810
21X-RAY DIFFRACTION21( CHAIN F AND RESID 811:892 )F811 - 892
22X-RAY DIFFRACTION22( CHAIN F AND RESID 893:978 )F893 - 978
23X-RAY DIFFRACTION23( CHAIN F AND RESID 979:1007 )F979 - 1007
24X-RAY DIFFRACTION24( CHAIN B AND RESID 700:731 )B700 - 731
25X-RAY DIFFRACTION25( CHAIN B AND RESID 732:853 )B732 - 853
26X-RAY DIFFRACTION26( CHAIN B AND RESID 854:873 )B854 - 873
27X-RAY DIFFRACTION27( CHAIN B AND RESID 874:892 )B874 - 892
28X-RAY DIFFRACTION28( CHAIN B AND RESID 893:978 )B893 - 978
29X-RAY DIFFRACTION29( CHAIN B AND RESID 979:1007 )B979 - 1007
30X-RAY DIFFRACTION30( CHAIN E AND RESID 700:731 )E700 - 731
31X-RAY DIFFRACTION31( CHAIN E AND RESID 732:908 )E732 - 908
32X-RAY DIFFRACTION32( CHAIN E AND RESID 909:978 )E909 - 978
33X-RAY DIFFRACTION33( CHAIN E AND RESID 979:1007 )E979 - 1007

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