Structure of PDB 3vha Chain A Binding Site BS01

Receptor Information
>3vha Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVEKE
Ligand information
Ligand IDVHA
InChIInChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
InChIKeyZRQBUFWZLIUDMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCCO2
ACDLabs 12.01n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C
CACTVS 3.370Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3
FormulaC21 H21 N3 O2 S
Name22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
ChEMBLCHEMBL1939371
DrugBank
ZINCZINC000073224290
PDB chain3vha Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vha Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Resolution1.39 Å
Binding residue
(original residue number in PDB)		A55 G97 M98 N106 L107 F138 T184
Binding residue
(residue number reindexed from 1)		A45 G87 M88 N96 L97 F128 T174
Annotation score1
Binding affinityMOAD: Kd=40nM
PDBbind-CN: -logKd/Ki=7.40,Kd=40nM
BindingDB: Kd=40nM
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:3vha, PDBe:3vha, PDBj:3vha
PDBsum3vha
PubMed22192591
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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