Structure of PDB 4u93 Chain A Binding Site BS01

Receptor Information
>4u93 Chain A (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 ID990
InChIInChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
InChIKeyWSMQUUGTQYPVPD-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc(C)c4C(=O)N3
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)C[C@@H](NC2=O)c3ccc(cc3c4cccc(n4)OC)F
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)CC(NC2=O)c3ccc(cc3c4cccc(n4)OC)F
CACTVS 3.385COc1cccc(n1)c2cc(F)ccc2[CH]3Cc4nc(N)nc(C)c4C(=O)N3
ACDLabs 12.01Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O)c3c(nc(nc3C4)N)C
FormulaC20 H18 F N5 O2
Name(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
ChEMBLCHEMBL3360305
DrugBank
ZINCZINC000060329723
PDB chain4u93 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u93 Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		A55 M98 L107 F138 V150
Binding residue
(residue number reindexed from 1)		A39 M82 L91 F122 V134
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=13nM
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:4u93, PDBe:4u93, PDBj:4u93
PDBsum4u93
PubMed25368984
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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