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- PDB-6uwy: DYRK1A bound to a harmine derivative -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6uwy
TitleDYRK1A bound to a harmine derivative
ComponentsDual specificity tyrosine-phosphorylation-regulated kinase 1ADYRK1A
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex
Function / homology
Function and homology information


histone H3T45 kinase activity / positive regulation of protein deacetylation / peptidyl-serine autophosphorylation / negative regulation of DNA methylation-dependent heterochromatin formation / dual-specificity kinase / [RNA-polymerase]-subunit kinase / negative regulation of microtubule polymerization / tau-protein kinase activity / negative regulation of mRNA splicing, via spliceosome / negative regulation of DNA damage response, signal transduction by p53 class mediator ...histone H3T45 kinase activity / positive regulation of protein deacetylation / peptidyl-serine autophosphorylation / negative regulation of DNA methylation-dependent heterochromatin formation / dual-specificity kinase / [RNA-polymerase]-subunit kinase / negative regulation of microtubule polymerization / tau-protein kinase activity / negative regulation of mRNA splicing, via spliceosome / negative regulation of DNA damage response, signal transduction by p53 class mediator / amyloid-beta formation / G0 and Early G1 / peptidyl-tyrosine autophosphorylation / cytoskeletal protein binding / protein serine/threonine/tyrosine kinase activity / tubulin binding / RNA polymerase II CTD heptapeptide repeat kinase activity / positive regulation of RNA splicing / peptidyl-threonine phosphorylation / tau protein binding / non-membrane spanning protein tyrosine kinase activity / circadian rhythm / peptidyl-tyrosine phosphorylation / : / nervous system development / actin binding / peptidyl-serine phosphorylation / protein tyrosine kinase activity / protein autophosphorylation / transcription coactivator activity / cytoskeleton / protein kinase activity / nuclear speck / ribonucleoprotein complex / axon / protein phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / dendrite / positive regulation of DNA-templated transcription / nucleoplasm / ATP binding / identical protein binding / nucleus / cytoplasm
Similarity search - Function
Dual specificity tyrosine-phosphorylation-regulated kinase 1A/1B, catalytic domain / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, 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
Chem-QKG / Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.95 Å
AuthorsKhamrui, S. / Lazarus, M.B.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R35GM124838 United States
CitationJournal: J.Med.Chem. / Year: 2020
Title: Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human beta-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated ...Title: Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human beta-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor.
Authors: Kumar, K. / Wang, P. / Wilson, J. / Zlatanic, V. / Berrouet, C. / Khamrui, S. / Secor, C. / Swartz, E.A. / Lazarus, M. / Sanchez, R. / Stewart, A.F. / Garcia-Ocana, A. / DeVita, R.J.
History
DepositionNov 5, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 12, 2020Provider: repository / Type: Initial release
Revision 1.1Apr 8, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation_author.name
Revision 1.2Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
Revision 1.3Nov 15, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
B: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
C: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
D: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)171,65219
Polymers168,3264
Non-polymers3,32615
Water19811
1
A: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,9625
Polymers42,0821
Non-polymers8804
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,9625
Polymers42,0821
Non-polymers8804
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,7674
Polymers42,0821
Non-polymers6863
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,9625
Polymers42,0821
Non-polymers8804
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)264.042, 65.218, 138.758
Angle α, β, γ (deg.)90.000, 114.860, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resseq 135 or (resid 136 and (name...
21(chain B and (resseq 135 or (resid 136 and (name...
31(chain C and (resseq 135 or (resid 136 and (name...
41(chain D and (resseq 135 or (resid 136 and (name...

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
11VALVALVALVAL(chain A and (resseq 135 or (resid 136 and (name...AA13511
12TYRTYRTYRTYR(chain A and (resseq 135 or (resid 136 and (name...AA13612
13VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
14VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
15VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
16VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
17VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
18VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
19VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
110VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
111VALVALLYSLYS(chain A and (resseq 135 or (resid 136 and (name...AA135 - 48111 - 357
21VALVALVALVAL(chain B and (resseq 135 or (resid 136 and (name...BB13511
22TYRTYRTYRTYR(chain B and (resseq 135 or (resid 136 and (name...BB13612
23LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
24LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
25LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
26LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
27LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
28LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
29LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
210LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
211LYSLYSLYSLYS(chain B and (resseq 135 or (resid 136 and (name...BB134 - 48110 - 357
31VALVALVALVAL(chain C and (resseq 135 or (resid 136 and (name...CC13511
32TYRTYRTYRTYR(chain C and (resseq 135 or (resid 136 and (name...CC13612
33VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
34VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
35VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
36VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
37VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
38VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
39VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
310VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
311VALVALLYSLYS(chain C and (resseq 135 or (resid 136 and (name...CC135 - 48111 - 357
41VALVALVALVAL(chain D and (resseq 135 or (resid 136 and (name...DD13511
42TYRTYRTYRTYR(chain D and (resseq 135 or (resid 136 and (name...DD13612
43LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
44LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
45LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
46LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
47LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
48LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
49LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
410LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357
411LYSLYSLYSLYS(chain D and (resseq 135 or (resid 136 and (name...DD134 - 48110 - 357

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Components

#1: Protein
Dual specificity tyrosine-phosphorylation-regulated kinase 1A / DYRK1A / Dual specificity YAK1-related kinase / HP86 / Protein kinase minibrain homolog / hMNB


Mass: 42081.535 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DYRK1A, DYRK, MNB, MNBH / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q13627, dual-specificity kinase
#2: Chemical
ChemComp-QKG / 4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide


Mass: 297.352 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C17H19N3O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-PG4 / TETRAETHYLENE GLYCOL / Polyethylene glycol


Mass: 194.226 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 11 / Source method: isolated from a natural source / Formula: H2O
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: 3.22 Å3/Da / Density % sol: 61.8 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.8
Details: 35-45% PEG400, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.8

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.920126 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Jul 13, 2018
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.920126 Å / Relative weight: 1
ReflectionResolution: 2.95→125.9 Å / Num. obs: 45687 / % possible obs: 100 % / Redundancy: 7 % / CC1/2: 0.995 / Rmerge(I) obs: 0.199 / Rpim(I) all: 0.081 / Rrim(I) all: 0.215 / Net I/σ(I): 7.5 / Num. measured all: 319025 / Scaling rejects: 5
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.95-3.057.32.6023203243970.3441.032.8010.999.9
11.43-125.96.60.06956568600.9950.0290.07522.199.8

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Processing

Software
NameVersionClassification
XDSdata reduction
Aimless0.7.1data scaling
PHENIX1.10.1_2155refinement
PDB_EXTRACT3.25data extraction
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 4YLJ

4ylj


Resolution: 2.95→119.8 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 25.47
RfactorNum. reflection% reflection
Rfree0.2271 2324 5.09 %
Rwork0.1951 --
obs0.1967 45665 99.91 %
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å
Displacement parametersBiso max: 251.74 Å2 / Biso mean: 98.726 Å2 / Biso min: 40.54 Å2
Refinement stepCycle: final / Resolution: 2.95→119.8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11342 0 295 11 11648
Biso mean--96.77 52.77 -
Num. residues----1390
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00311906
X-RAY DIFFRACTIONf_angle_d0.68316036
X-RAY DIFFRACTIONf_chiral_restr0.0481671
X-RAY DIFFRACTIONf_plane_restr0.0032031
X-RAY DIFFRACTIONf_dihedral_angle_d16.9647138
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A6576X-RAY DIFFRACTION3.435TORSIONAL
12B6576X-RAY DIFFRACTION3.435TORSIONAL
13C6576X-RAY DIFFRACTION3.435TORSIONAL
14D6576X-RAY DIFFRACTION3.435TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork
2.9501-3.01030.41151290.35642528
3.0103-3.07580.34781410.33032520
3.0758-3.14730.33261490.29742503
3.1473-3.22610.33551460.27752529
3.2261-3.31330.29381260.27222538
3.3133-3.41080.29861390.24942521
3.4108-3.52090.28511300.23642515
3.5209-3.64670.23481210.21882592
3.6467-3.79280.23681260.20032507
3.7928-3.96540.2461360.18342551
3.9654-4.17450.21421260.17362542
4.1745-4.4360.24111310.16932551
4.436-4.77850.17591410.14762560
4.7785-5.25940.20311380.15932551
5.2594-6.02040.2071620.18732572
6.0204-7.5850.1891480.18432573
7.585-119.780.17151350.16412688
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)
16.57650.2168-0.06385.8328-0.63123.99480.5262-0.44240.9251-0.4660.1925-0.8087-1.65281.2279-0.33651.6286-0.62290.40071.1002-0.02011.522420.459731.628926.4598
22.74710.32-0.54863.35860.33023.7627-0.038-0.2250.4392-0.04420.1641-1.422-0.76480.9536-0.28861.1982-0.34420.09561.241-0.24321.116320.689318.638330.6703
33.9349-0.28481.04284.2911-0.53816.2644-0.1631-0.73950.12780.68020.3176-1.389-1.140.3756-0.23541.1828-0.145-0.12021.1165-0.10730.917416.54869.991832.8753
43.6268-0.67120.5713.79381.05223.50060.1959-0.21270.36590.13190.1424-0.0728-1.01440.0818-0.21111.2132-0.258-0.0480.6331-0.05180.54733.140917.939432.3521
56.92411.0114-1.74881.3119-1.19432.9760.3608-1.384-0.2282.1228-0.10550.16361.3027-0.0952-0.03561.4408-0.2832-0.26511.14040.12161.1002-4.3573-0.07338.2055
62.6979-0.0732-0.42712.12970.72384.06770.1427-0.65540.15790.75060.1467-0.4254-0.4611.2543-0.27640.9267-0.2563-0.10560.6648-0.04370.57789.94188.747228.689
71.9881.0573-0.82972.91040.37813.00040.1525-0.1071-0.55310.2861-0.27310.3434-0.0887-0.1327-0.02890.5775-0.0952-0.10550.46410.01070.5259-4.0743-1.425223.5892
83.04290.2104-1.41972.3450.86443.64860.1043-0.12770.19620.2911-0.3742-0.607-0.37680.1893-0.19130.8784-0.1807-0.17520.58410.0430.63152.51584.796325.0207
93.33321.4829-3.05611.4714-1.07064.96640.29880.02190.7306-0.1954-0.3296-0.3577-1.0129-0.2262-0.16391.3406-0.0820.21620.7949-0.15571.5573-8.766220.884221.3656
101.4013-0.00610.24931.5370.06262.60360.24540.0650.1510.314-0.2501-0.0676-0.4264-0.1203-0.08960.5864-0.0419-0.02680.41760.00630.5346-7.23518.475910.7519
116.12283.1345-2.89685.03010.35265.34140.2877-0.20991.081-0.5721-0.06280.7879-1.9138-0.914-0.02240.62870.177-0.00980.5688-0.04760.7726-19.236717.16546.4967
123.4056-1.1125-0.07064.34311.67775.19020.05792.09541.068-1.17-0.02670.7746-0.6179-1.3029-0.0881.14890.1577-0.12550.96950.09380.8157-19.831316.9869-4.863
137.7862-0.31560.3792.52812.36657.77540.04190.7086-0.3503-0.6841-0.0024-0.0835-0.5788-0.1378-0.09960.52840.0508-0.06720.49390.00530.5591-9.07416.7662-5.9461
142.6030.2167-0.62462.92521.11553.33490.19140.0928-0.8234-0.1751-0.08090.02610.38330.1004-0.06930.611-0.0393-0.10050.46990.01140.7673-6.8186-10.97938.298
153.28920.42310.13043.3243-0.31565.42330.144-0.6169-0.14840.71290.26460.98820.0408-0.09940.01390.798-0.02420.09080.58270.00250.6453-17.1174.422416.7661
164.4778-0.7107-0.40076.11362.38065.3092-0.2208-0.6796-1.94741.5422-0.49491.31861.2786-0.63560.08260.9104-0.14830.12220.73050.14030.815-13.9607-8.502323.4974
174.97860.33681.00862.9337-0.6873.2229-0.0772-0.0885-1.0035-0.10320.17170.98810.2197-0.7327-0.3360.67190.08530.01511.06740.08330.8808-65.0712-20.4668-7.7221
185.0004-0.06270.67115.68951.39776.91180.12910.4899-1.1303-1.06110.05860.1437-0.5574-0.92-0.34680.77640.2663-0.12190.9724-0.23640.7264-54.5109-23.4229-11.9967
194.24890.6960.85392.7895-0.67311.458-0.0527-0.28960.15610.15980.10830.0365-0.2622-0.1534-0.12150.58090.11660.01040.8516-0.15680.5241-54.3155-7.5071-8.4706
206.18562.740.49366.3373-1.0125.97140.18822.2228-0.5334-0.244-0.5578-0.65280.9061.07-0.00080.86030.08890.07471.4824-0.1010.862-36.1144-10.755-17.1557
213.8469-0.36461.56681.7912-1.19822.55170.29691.0162-0.6313-0.1149-0.08880.3170.37760.0066-0.22740.57650.0905-0.01920.9521-0.23930.6521-51.1478-17.2198-10.2656
226.87290.49540.48473.32490.34842.983-0.13-0.0958-1.066-0.2805-0.1363-0.26610.9939-0.1165-0.17430.48820.02820.04150.6166-0.12260.7622-32.8741-22.72373.5941
234.2435-1.43092.04823.0394-0.08781.12520.22280.98490.557-0.8444-0.3532-0.12840.02670.00030.11880.55180.01950.05630.77910.03920.6512-35.7469-3.4819-9.3102
244.24671.05420.7613.3598-1.82812.8547-0.14910.4557-0.51050.3086-0.18670.12490.15410.1474-0.16740.46510.02660.00110.7752-0.14440.6474-41.2629-16.1389-3.4516
256.07431.1356-4.90021.8646-0.36768.6065-0.5917-0.04521.15250.8432-0.59640.9907-0.6142-0.97550.10040.62890.2323-0.24311.4076-0.2281.7293-45.67935.5717-0.1748
261.69150.66040.74123.54630.02740.7650.153-0.02770.17050.352-0.2790.2878-0.2428-0.57750.05310.58330.01680.08820.6925-0.09190.5858-39.9442-3.93417.6099
273.10240.6286-0.18422.24810.18772.21720.2928-0.39420.18761.0957-0.2950.3386-0.1775-0.23740.05970.7034-0.14890.06810.6639-0.06680.504-36.236-4.819116.165
285.84361.8262.31794.091.32533.17610.5959-1.90941.86991.2895-0.72080.2799-0.468-1.19960.23541.0476-0.07790.15250.9781-0.32380.7935-36.17767.574624.7717
292.9908-2.9241-2.66269.89741.64896.66660.4274-2.74730.45941.40060.01790.5969-0.4246-0.82580.17842.67010.12810.18742.2486-0.04351.174-42.3757-3.879733.5899
304.2085-0.09180.02143.3311.1213.2789-0.1209-0.7514-0.42031.01150.1452-0.2350.06470.2277-0.06050.9112-0.1526-0.1140.86660.05440.6518-26.5165-13.7120.6714
311.69541.26882.34564.2139-0.88485.23630.97290.4847-2.0721.13060.6960.04861.40550.6943-0.13580.8648-0.0343-0.21150.79350.0331.5181-24.1875-28.16912.7721
323.98360.51460.86784.0599-0.80252.56230.15340.4807-0.1710.0246-0.2738-0.6262-0.01010.20040.07120.3928-0.05070.02010.5294-0.00010.5876-23.3939-9.4474.5136
331.3663-1.00310.19521.35091.20244.48860.7214-0.18680.8076-0.59910.216-0.6399-1.12442.1159-0.89852.0779-0.79660.19491.4557-0.3711.166518.6726-29.006241.0286
340.4487-0.18380.25650.18510.3021.61690.84570.09561.0559-1.1336-0.6413-0.6721-2.31991.6363-0.72732.71-0.66070.40831.046-0.27411.15111.4617-19.700339.2726
351.6244-0.0686-0.26861.2913-0.55975.08840.1255-0.04160.48040.54950.2202-0.1123-1.8798-0.1212-0.40392.1933-0.46750.21280.9512-0.21610.84637.779-25.05839.9248
368.8156-2.18441.13697.7711.66072.17420.80520.00510.8023-0.2315-0.433-0.5492-0.8081-0.7777-0.02511.7797-00.10581.00990.0940.6206-4.653-33.391341.2645
370.4985-0.87580.29252.42-0.93780.41721.10280.00210.2764-0.4445-0.22370.0984-0.8415-1.79290.35942.25290.6183-0.38762.2632-0.22231.4876-15.5416-21.584740.2101
381.0403-1.0377-0.32532.46123.21067.76130.68590.11870.7309-1.8064-0.0547-0.629-2.272-0.2624-0.46092.3277-0.26130.17740.8268-0.07370.88473.5577-23.702641.241
394.8640.81671.77990.18980.27780.7851-0.54550.64371.6012-1.7453-0.0598-0.7579-2.97280.2809-0.28973.12080.01610.17651.0522-0.10021.20512.1533-8.204661.7147
401.4217-0.9721-0.53122.844-0.1260.26740.0069-0.20540.8081-1.5167-0.60770.4716-2.4762-2.27630.23582.6290.7005-0.25071.42-0.12231.1068-13.2226-13.169955.1384
412.8924-0.08150.1824.413.16079.85930.20660.87280.3185-0.2899-0.23450.5379-2.204-1.54760.27652.05190.3618-0.09161.0218-0.06860.6546-9.7829-27.108850.3298
422.4315-1.07440.29930.4616-0.16150.2175-0.08830.83630.4746-0.6636-0.2771-0.12580.1399-0.4793-0.03763.27780.11460.2621.31860.10381.1961-4.6911-7.731346.6479
433.34920.42650.70296.12341.49295.3289-0.0976-0.53060.3879-2.52480.7052-0.5797-1.897-0.8311-0.00611.7861-0.04930.05690.9149-0.15980.644-6.5394-27.592148.5618
449.9180.48852.07423.14141.9022.0645-0.1116-0.0864-0.5766-0.2027-0.43060.8130.2079-0.2656-0.13041.5653-0.05870.07111.0922-0.01011.9363-6.2283-41.447654.158
453.8603-1.1728-0.2072.72993.30599.25560.1701-0.1854-0.2166-0.4353-0.18660.12-1.0542-1.42550.08161.13620.03180.01030.937-0.06080.6097-7.9557-29.814567.6953
463.0053-0.09420.49235.40182.97199.5861-0.7123-1.6866-0.98441.08350.35260.37921.3834-1.69660.01971.3825-0.15680.06861.52420.08080.8488-8.8683-37.769484.878
470.887-0.90361.83862.5937-3.11853.6532-0.3112-0.3460.6775-0.6640.0036-0.2155-1.7816-1.65650.07032.00680.53550.01981.2804-0.21950.9906-10.2462-12.596574.852
481.8154-1.25740.68791.7778-1.42191.0958-0.30330.45970.23140.32720.47480.4619-1.7931-2.32710.311.7560.6158-0.15592.0256-0.27851.1132-20.6371-18.762562.5475
492.42130.0065-0.46013.9987-0.17825.46240.1703-0.1837-0.5677-0.3420.1481-0.55960.72130.3702-0.44940.6013-0.0906-0.19270.91340.08690.8458-54.313-38.59817.2974
504.13980.8291-1.6754.1097-0.92389.10520.43280.68930.2560.32930.1261-0.1786-0.0915-0.6804-0.43790.5456-0.1032-0.02730.86830.10140.5664-55.0272-27.52815.1855
511.8795-0.93030.8375.71610.01783.8415-0.02120.1045-0.02790.54110.29180.8162-0.3614-0.6932-0.47090.6021-0.0360.05620.97590.24910.6536-70.3903-31.275620.231
527.2567-3.21810.23284.58740.53049.1137-0.2057-0.03421.4536-1.3702-0.31210.3557-3.0636-1.0695-0.23011.43260.15650.12641.29160.30181.228-71.89-11.118715.0124
531.45390.240.57043.56730.73314.210.13850.22170.0509-0.32250.1137-0.3318-0.6614-0.1842-0.4110.6074-0.00810.04770.89260.1790.6946-61.5294-26.90415.9263
546.47560.22722.63035.5070.35852.13380.619-0.1096-0.86780.3563-0.4862-1.155-1.02481.4941-0.43110.9253-0.21370.09911.08860.08090.8451-50.9101-15.731536.4365
553.00830.62941.2373.53930.2874.9039-0.39230.22861.34480.1470.27161.0358-1.3776-0.4067-0.24251.08840.20310.20930.8180.29540.8405-67.4502-8.407928.3715
562.7247-0.04560.69862.9445-0.16024.21130.22880.3959-0.1510.33420.20950.2473-0.6698-0.4102-0.40310.70770.1030.15260.9010.17810.7073-64.367-18.130626.6345
572.813-3.82413.78468.9238-7.62896.73740.5352-0.3728-0.65940.42640.90681.40530.6599-1.6661-0.61971.0551-0.03090.22991.44190.11311.8264-80.7494-27.815630.7646
581.68720.51910.15543.4717-0.53024.43940.0032-0.5415-0.28810.46250.34970.7112-0.6209-0.9926-0.39770.80540.17940.25970.85440.23930.774-70.7608-19.699739.4042
591.4262-0.4709-0.57033.6606-0.28394.8305-0.4102-0.62050.20520.75840.64360.5735-0.2032-0.5389-0.41461.1610.21680.34460.85020.21440.6948-67.0439-19.752649.3337
601.655-0.00540.46824.15320.52172.67310.4277-0.68830.33281.28490.01260.8164-0.0329-2.157-0.30351.29880.28410.58951.70720.35721.2635-83.2868-21.614853.9961
615.22461.6372.11524.03910.82794.20131.2868-0.9788-0.8821.97540.0613-0.3116-1.316-1.5257-0.38361.54450.21140.29491.20920.23080.8198-69.3282-22.691761.8423
622.55290.31030.28734.6578-0.61385.003-0.0892-0.38690.52932.4150.52130.1807-1.33250.9621-0.37761.81930.16550.23680.87060.02590.9125-58.3709-1.995847.2934
632.79520.24560.68984.0702-0.49985.07050.0163-0.2910.45470.92650.33171.0848-1.8987-1.3444-0.32441.32620.42470.39491.0150.25570.9827-73.832-6.016539.5867
644.17841.75092.28996.82492.74498.7098-0.50330.00221.60490.4586-0.17420.9327-3.0167-0.6405-0.28271.83090.39980.29640.9660.26141.1026-69.68711.771133.049
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 134:139)A134 - 139
2X-RAY DIFFRACTION2(chain A and resid 140:164)A140 - 164
3X-RAY DIFFRACTION3(chain A and resid 165:184)A165 - 184
4X-RAY DIFFRACTION4(chain A and resid 185:213)A185 - 213
5X-RAY DIFFRACTION5(chain A and resid 214:219)A214 - 219
6X-RAY DIFFRACTION6(chain A and resid 220:252)A220 - 252
7X-RAY DIFFRACTION7(chain A and resid 253:284)A253 - 284
8X-RAY DIFFRACTION8(chain A and resid 285:313)A285 - 313
9X-RAY DIFFRACTION9(chain A and resid 314:321)A314 - 321
10X-RAY DIFFRACTION10(chain A and resid 322:379)A322 - 379
11X-RAY DIFFRACTION11(chain A and resid 380:395)A380 - 395
12X-RAY DIFFRACTION12(chain A and resid 396:410)A396 - 410
13X-RAY DIFFRACTION13(chain A and resid 411:421)A411 - 421
14X-RAY DIFFRACTION14(chain A and resid 422:458)A422 - 458
15X-RAY DIFFRACTION15(chain A and resid 459:470)A459 - 470
16X-RAY DIFFRACTION16(chain A and resid 471:482)A471 - 482
17X-RAY DIFFRACTION17(chain B and resid 134:166)B134 - 166
18X-RAY DIFFRACTION18(chain B and resid 167:185)B167 - 185
19X-RAY DIFFRACTION19(chain B and resid 186:210)B186 - 210
20X-RAY DIFFRACTION20(chain B and resid 211:219)B211 - 219
21X-RAY DIFFRACTION21(chain B and resid 220:246)B220 - 246
22X-RAY DIFFRACTION22(chain B and resid 247:271)B247 - 271
23X-RAY DIFFRACTION23(chain B and resid 272:284)B272 - 284
24X-RAY DIFFRACTION24(chain B and resid 285:313)B285 - 313
25X-RAY DIFFRACTION25(chain B and resid 314:320)B314 - 320
26X-RAY DIFFRACTION26(chain B and resid 321:351)B321 - 351
27X-RAY DIFFRACTION27(chain B and resid 352:391)B352 - 391
28X-RAY DIFFRACTION28(chain B and resid 392:407)B392 - 407
29X-RAY DIFFRACTION29(chain B and resid 408:414)B408 - 414
30X-RAY DIFFRACTION30(chain B and resid 415:432)B415 - 432
31X-RAY DIFFRACTION31(chain B and resid 433:443)B433 - 443
32X-RAY DIFFRACTION32(chain B and resid 444:481)B444 - 481
33X-RAY DIFFRACTION33(chain C and resid 135:157)C135 - 157
34X-RAY DIFFRACTION34(chain C and resid 158:167)C158 - 167
35X-RAY DIFFRACTION35(chain C and resid 168:197)C168 - 197
36X-RAY DIFFRACTION36(chain C and resid 198:212)C198 - 212
37X-RAY DIFFRACTION37(chain C and resid 213:220)C213 - 220
38X-RAY DIFFRACTION38(chain C and resid 221:247)C221 - 247
39X-RAY DIFFRACTION39(chain C and resid 248:255)C248 - 255
40X-RAY DIFFRACTION40(chain C and resid 256:273)C256 - 273
41X-RAY DIFFRACTION41(chain C and resid 274:294)C274 - 294
42X-RAY DIFFRACTION42(chain C and resid 295:301)C295 - 301
43X-RAY DIFFRACTION43(chain C and resid 302:314)C302 - 314
44X-RAY DIFFRACTION44(chain C and resid 315:320)C315 - 320
45X-RAY DIFFRACTION45(chain C and resid 321:395)C321 - 395
46X-RAY DIFFRACTION46(chain C and resid 396:412)C396 - 412
47X-RAY DIFFRACTION47(chain C and resid 413:443)C413 - 443
48X-RAY DIFFRACTION48(chain C and resid 444:481)C444 - 481
49X-RAY DIFFRACTION49(chain D and resid 135:166)D135 - 166
50X-RAY DIFFRACTION50(chain D and resid 167:188)D167 - 188
51X-RAY DIFFRACTION51(chain D and resid 189:211)D189 - 211
52X-RAY DIFFRACTION52(chain D and resid 212:219)D212 - 219
53X-RAY DIFFRACTION53(chain D and resid 220:243)D220 - 243
54X-RAY DIFFRACTION54(chain D and resid 244:255)D244 - 255
55X-RAY DIFFRACTION55(chain D and resid 256:281)D256 - 281
56X-RAY DIFFRACTION56(chain D and resid 282:313)D282 - 313
57X-RAY DIFFRACTION57(chain D and resid 314:320)D314 - 320
58X-RAY DIFFRACTION58(chain D and resid 321:357)D321 - 357
59X-RAY DIFFRACTION59(chain D and resid 358:378)D358 - 378
60X-RAY DIFFRACTION60(chain D and resid 379:404)D379 - 404
61X-RAY DIFFRACTION61(chain D and resid 405:419)D405 - 419
62X-RAY DIFFRACTION62(chain D and resid 420:447)D420 - 447
63X-RAY DIFFRACTION63(chain D and resid 448:473)D448 - 473
64X-RAY DIFFRACTION64(chain D and resid 474:481)D474 - 481

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