Structure of PDB 5xre Chain A Binding Site BS01

Receptor Information
>5xre 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 IDJX1
InChIInChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32)
InChIKeyKKYMWBFTVXNUET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45
FormulaC28 H23 N3 O5
NameN-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5xre Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xre Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1
Resolution1.497 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 L107 F138 E223
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 I80 G81 M82 L91 F122 E207
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:5xre, PDBe:5xre, PDBj:5xre
PDBsum5xre
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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