Structure of PDB 7ry1 Chain A Binding Site BS01

Receptor Information
>7ry1 Chain A (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLF
VPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSE
DLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFS
KNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIY
YITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLV
SVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRL
VTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYAKKHLEINPDHSIIE
TLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKL
GLGID
Ligand information
Ligand IDMDC
InChIInChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKeyOJBZDUMTXGGVSP-KTKRTIGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=O)C(=O)Oc2c1
ACDLabs 10.04O=C1N(C(=O)CC1)\C=C/NC(=O)C2=Cc3c(OC2=O)cc(cc3)N(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3=O
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC3=O)C(=O)Oc2c1
FormulaC20 H21 N3 O5
NameN-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
ChEMBL
DrugBankDB02799
ZINCZINC000033821404
PDB chain7ry1 Chain A Residue 801 [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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PDB7ry1 Crystal structure of the middle and C-terminal domains of Hsp90 alpha labeled with a coumarin derivative reveals a potential allosteric binding site as a drug target.
Resolution3.523 Å
Binding residue
(original residue number in PDB)		M371 C374 E375 E376 Q405 L409
Binding residue
(residue number reindexed from 1)		M79 C82 E83 E84 Q113 L117
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ry1, PDBe:7ry1, PDBj:7ry1
PDBsum7ry1
PubMed35503206
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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