Structure of PDB 3vhk Chain A Binding Site BS01

Receptor Information
>3vhk Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCR
TVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLM
VIVEFCKFGNLSTYLRSKRNEFVPYKYKDFLTLEHLICYSFQVAKGMEFL
ASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKARLPLKW
MAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKE
GTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANA
Ligand information
Ligand IDBPK
InChIInChI=1S/C18H17NO3/c1-13-17(12-21-16-9-5-6-14(10-16)11-20)19-18(22-13)15-7-3-2-4-8-15/h2-10,20H,11-12H2,1H3
InChIKeyUPVJJOGZAKVERR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(nc(o1)c2ccccc2)COc3cccc(c3)CO
ACDLabs 12.01n1c(c(oc1c2ccccc2)C)COc3cc(ccc3)CO
CACTVS 3.370Cc1oc(nc1COc2cccc(CO)c2)c3ccccc3
FormulaC18 H17 N O3
Name{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol
ChEMBLCHEMBL2069625
DrugBank
ZINC
PDB chain3vhk Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vhk A Back-to-Front Fragment-Based Drug Design Search Strategy Targeting the DFG-Out Pocket of Protein Tyrosine Kinases.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		V848 K868 E885 L1019 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		V35 K55 E72 L150 C176 D177 F178
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.60,Ki=25uM
BindingDB: Ki=25000nM,IC50=100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 R1032 N1033 D1046 K1055
Catalytic site (residue number reindexed from 1) D159 R163 N164 D177 K186
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3vhk, PDBe:3vhk, PDBj:3vhk
PDBsum3vhk
PubMed24900475
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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