Structure of PDB 1y6b Chain A Binding Site BS01

Receptor Information
>1y6b Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPYDASKWEFPRDRLKLGKPLGRGGQVIEADAFGIDKTATCRTVAVKML
KATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFG
NLSTYLRSKRNEFVPYFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAAR
NILLSEKNVVKICDFPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLG
ASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPT
FSELVEHLGNLLQANA
Ligand information
Ligand IDAAX
InChIInChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
InChIKeyKRGKAARWVPUWSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)S(=O)(=O)NCC5CC5
ACDLabs 10.04O=S(=O)(NCC1CC1)c2cc(c(OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5
CACTVS 3.341COc1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S](=O)(=O)NCC5CC5
FormulaC25 H24 N4 O4 S
NameN-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
ChEMBL
DrugBankDB07333
ZINCZINC000012080863
PDB chain1y6b Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y6b Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L838 V846 A864 K866 E883 V912 V914 F916 C917 G920 N921 L1033 F1045
Binding residue
(residue number reindexed from 1)		L22 V28 A46 K48 E63 V92 V94 F96 C97 G100 N101 L153 F165
Annotation score1
Binding affinityMOAD: ic50=38nM
PDBbind-CN: -logKd/Ki=7.42,IC50=38nM
BindingDB: IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1026 R1030 N1031 D1044
Catalytic site (residue number reindexed from 1) D146 R150 N151 D164
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1y6b, PDBe:1y6b, PDBj:1y6b
PDBsum1y6b
PubMed15743202
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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