Structure of PDB 3vhc Chain A Binding Site BS01

Receptor Information
>3vhc Chain A (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKI
RYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGT
IAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQ
YAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKK
HSQFIGYPITLFVEKE
Ligand information
Ligand IDVHC
InChIInChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHDKDXSZAJVZYLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
ACDLabs 12.01O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(c2c1)C)C)c3)N)c4
OpenEye OEToolkits 1.7.2Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C
FormulaC22 H22 N4 O2 S
Name4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
ChEMBLCHEMBL1939374
DrugBank
ZINCZINC000082158382
PDB chain3vhc Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vhc Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Resolution1.41 Å
Binding residue
(original residue number in PDB)		A55 K58 G97 M98 N106 L107 K112 F138 T184
Binding residue
(residue number reindexed from 1)		A46 K49 G88 M89 N97 L98 K103 F129 T175
Annotation score1
Binding affinityMOAD: Kd=1.3nM
PDBbind-CN: -logKd/Ki=8.89,Kd=1.3nM
BindingDB: Kd=1.3nM
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:3vhc, PDBe:3vhc, PDBj:3vhc
PDBsum3vhc
PubMed22192591
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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