Structure of PDB 4xiq Chain A Binding Site BS01

Receptor Information
>4xiq Chain A (length=209) 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
YPITLFVEK
Ligand information
Ligand ID40Y
InChIInChI=1S/C20H22N2O3/c1-11-13-6-7-25-17-8-12(19(21)24)4-5-14(17)22(13)15-9-20(2,3)10-16(23)18(11)15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,21,24)
InChIKeyCXFXSTHDYJQJAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(cc4OCC2)C(=O)N
ACDLabs 12.01O=C(N)c3cc4OCCc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3
CACTVS 3.385Cc1c2CCOc3cc(ccc3n2c4CC(C)(C)CC(=O)c14)C(N)=O
FormulaC20 H22 N2 O3
Name8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
ChEMBLCHEMBL3403716
DrugBank
ZINCZINC000221484007
PDB chain4xiq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xiq Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		N51 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N36 M83 L92 F123 Y124 W147
Annotation score1
Binding affinityMOAD: Ki=86nM
PDBbind-CN: -logKd/Ki=7.07,Ki=86nM
BindingDB: Ki=86nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4xiq, PDBe:4xiq, PDBj:4xiq
PDBsum4xiq
PubMed25677667
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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