Structure of PDB 3efl Chain A Binding Site BS01

Receptor Information
>3efl Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AERLPYDASKWEFPRDRLKLGKPLGRGGQVIEADAFGIDTCRTVAVKMLK
ETHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGN
LSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRK
CIHRDLAARNILLSEKNVVKICDFGPLKWMAPETIFDRVYTIQSDVWSFG
VLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDC
WHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH
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 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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PDB3efl Discovery of Motesanib
Resolution2.2 Å
Binding residue
(original residue number in PDB)
L840 A866 K868 E885 V916 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)
L24 A45 K47 E62 V93 L162 C172 D173 F174
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) D155 A157 R159 N160 D173
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:3efl, PDBe:3efl, PDBj:3efl
PDBsum3efl
PubMed
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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