Structure of PDB 2qg0 Chain B Binding Site BS01

Receptor Information
>2qg0 Chain B (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 IDA94
InChIInChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
InChIKeyVCOKUBHAJVTVNG-FMIVXFBMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C\3/CCOC3=O
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)NC=C3CCOC3=O
CACTVS 3.341Cc1cc(CN[S](=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1
ACDLabs 10.04O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)ccc3
CACTVS 3.341Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1
FormulaC17 H19 N5 O4 S
NameN-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
ChEMBL
DrugBankDB07325
ZINCZINC000036966118
PDB chain2qg0 Chain B Residue 2002 [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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PDB2qg0 Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 K58 I96 M98 N106 G135 V136 F138 Y139
Binding residue
(residue number reindexed from 1)		N35 D38 A39 K42 I80 M82 N90 G119 V120 F122 Y123
Annotation score1
Binding affinityMOAD: Ki=1.9uM
PDBbind-CN: -logKd/Ki=5.72,Ki=1.9uM
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:2qg0, PDBe:2qg0, PDBj:2qg0
PDBsum2qg0
PubMed17630989
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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