Structure of PDB 3vhd Chain B Binding Site BS01

Receptor Information
>3vhd Chain B (length=215) 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
HSQFIGYPITLFVEK
Ligand information
Ligand IDVHE
InChIInChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)
InChIKeyOMFBVBRFVYLRQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3
ACDLabs 12.01O=C3NCCCNC(=O)CCSc1nc(nc(c1)c2cc3c(cc2C)C)N
OpenEye OEToolkits 1.7.2Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(=O)NCCCNC2=O)C
FormulaC19 H23 N5 O2 S
Name4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione
ChEMBLCHEMBL1939379
DrugBank
ZINCZINC000043200420
PDB chain3vhd Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vhd Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Resolution1.52 Å
Binding residue
(original residue number in PDB)		A55 K58 I96 G97 M98 N106 L107 F138 T184
Binding residue
(residue number reindexed from 1)		A46 K49 I87 G88 M89 N97 L98 F129 T175
Annotation score1
Binding affinityMOAD: Kd=0.52nM
BindingDB: Kd=0.52nM
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:3vhd, PDBe:3vhd, PDBj:3vhd
PDBsum3vhd
PubMed22192591
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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