Structure of PDB 3efl Chain B Binding Site BS01

Receptor Information
>3efl Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDASKWEFPRDRLKLGKPLGRGGQVIEADAFGIDKTATCRTVAVKMLAT
HSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLS
TYLRSKRNEFVPYKFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNI
LLSEKNVVKICDFGLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLG
ASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPT
FSELVEHLGNLLQ
Ligand information
Ligand ID706
InChIInChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyRAHBGWKEPAQNFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C
CACTVS 3.341CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
ACDLabs 10.04O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C
FormulaC22 H23 N5 O
NameN-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
ChEMBLCHEMBL572881
DrugBankDB05575
ZINCZINC000018710082
PDB chain3efl Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3efl Discovery of Motesanib
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A866 K868 E885 L889 V916 H1026 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		A44 K46 E60 L64 V91 H142 L151 C161 D162 F163
Annotation score1
Binding affinityBindingDB: IC50=3nM,Kd=26nM,Ki=3.00nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162
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:3efl, PDBe:3efl, PDBj:3efl
PDBsum3efl
PubMed
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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