Structure of PDB 4xit Chain A Binding Site BS01

Receptor Information
>4xit 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 ID40Z
InChIInChI=1S/C25H26ClN3O3/c1-14-18-6-7-28(13-15-5-4-8-32-15)19-9-16(24(27)31)17(26)10-20(19)29(18)21-11-25(2,3)12-22(30)23(14)21/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,27,31)
InChIKeyWLYVWBDERITHJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
ACDLabs 12.01O=C(N)c2cc3N(CCc4c(c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5
OpenEye OEToolkits 1.9.2Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl
FormulaC25 H26 Cl N3 O3
Name2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000221484166
PDB chain4xit 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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PDB4xit Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		K58 M98 L107 F138 Y139 W162 T184
Binding residue
(residue number reindexed from 1)		K43 M83 L92 F123 Y124 W147 T169
Annotation score1
Binding affinityMOAD: Ki=41nM
PDBbind-CN: -logKd/Ki=7.27,Ki=54nM
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:4xit, PDBe:4xit, PDBj:4xit
PDBsum4xit
PubMed25677667
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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