Structure of PDB 4l91 Chain A Binding Site BS01

Receptor Information
>4l91 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDX29
InChIInChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H
InChIKeyNLZHDDXNSHMPRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O
OpenEye OEToolkits 1.7.6c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl
CACTVS 3.385Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23
FormulaC12 H7 Br Cl N3 O2
Name4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
ChEMBL
DrugBank
ZINCZINC000098209600
PDB chain4l91 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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PDB4l91 Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 F138 V150 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 M82 F122 V134 W146 T168
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4l91, PDBe:4l91, PDBj:4l91
PDBsum4l91
PubMed24751441
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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