Structure of PDB 3wq9 Chain A Binding Site BS01

Receptor Information
>3wq9 Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEKER
Ligand information
Ligand IDYUK
InChIInChI=1S/C31H29N5O2/c32-31(38)26-14-9-21(17-27(26)35-22-10-12-23(37)13-11-22)30-25-7-4-8-29(24(25)15-16-33-30)36-18-28(34-19-36)20-5-2-1-3-6-20/h1-9,14-19,22-23,35,37H,10-13H2,(H2,32,38)/t22-,23-
InChIKeyNQRACEXQFXRLDY-YHBQERECSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c(c5)NC6CCC(CC6)O)C(=O)N
CACTVS 3.385NC(=O)c1ccc(cc1N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6
ACDLabs 12.01O=C(N)c2ccc(cc2NC1CCC(O)CC1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6
CACTVS 3.385NC(=O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6
FormulaC31 H29 N5 O2
Name2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain3wq9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3wq9 Evolution of highly selective Hsp90 / inhibitors by structure and thermodynamics guided design
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F22 A55 K58 D93 M98 L103 L107 G108 F138 Y139 W162 F170 T184
Binding residue
(residue number reindexed from 1)		F7 A40 K43 D78 M83 L88 L92 G93 F123 Y124 W147 F155 T169
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wq9, PDBe:3wq9, PDBj:3wq9
PDBsum3wq9
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]