Structure of PDB 2p2h Chain A Binding Site BS01

Receptor Information
>2p2h Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHAERLPYDASKWEFPRDRLKLGKPLGRQVIEADAFGIDKTATCRTVAVK
MLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEF
CKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEF
LASRKCIHRDLAARNILLSEKNVVKICDFGLARLPLKWMAPETIFDRVYT
IQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTP
EMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHH
Ligand information
Ligand ID994
InChIInChI=1S/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29)
InChIKeyYRSYWYSGZPRSOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4
CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
ACDLabs 10.04n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4
FormulaC23 H22 N6 O3
Name4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
ChEMBLCHEMBL218057
DrugBank
ZINCZINC000014957370
PDB chain2p2h Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p2h Evolution of a Highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V848 A866 K868 E885 T916 F918 C919 G922 L1035 C1045
Binding residue
(residue number reindexed from 1)		V30 A48 K50 E67 T98 F100 C101 G104 L167 C177
Annotation score1
Binding affinityMOAD: ic50=68nM
PDBbind-CN: -logKd/Ki=7.17,IC50=68nM
BindingDB: IC50=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D160 A162 R164 N165 D178
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
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Biological Process
External links
PDB RCSB:2p2h, PDBe:2p2h, PDBj:2p2h
PDBsum2p2h
PubMed17253678
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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