Structure of PDB 4xir Chain A Binding Site BS01

Receptor Information
>4xir Chain A (length=208) 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
YPITLFVE
Ligand information
Ligand ID40X
InChIInChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1
InChIKeyTXWPKOAVOIYSHT-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C
ACDLabs 12.01O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC
CACTVS 3.385CCC[CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
CACTVS 3.385CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
OpenEye OEToolkits 1.9.2CCCC1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C
FormulaC23 H27 Cl N2 O3
Name(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000221484087
PDB chain4xir 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

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PDB4xir Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M98 L107 F138 Y139 W162 T184
Binding residue
(residue number reindexed from 1)		M83 L92 F123 Y124 W147 T169
Annotation score1
Binding affinityMOAD: Ki=115nM
PDBbind-CN: -logKd/Ki=6.94,Ki=115nM
BindingDB: Ki=115nM
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:4xir, PDBe:4xir, PDBj:4xir
PDBsum4xir
PubMed25677667
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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