Structure of PDB 3vo3 Chain A Binding Site BS01

Receptor Information
>3vo3 Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTAT
CRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGP
LMVIVEFCKFGNLSTYLRSKRNEFVPYKDLYKDFLTLEHLICYSFQVAKG
MEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDA
RLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEF
CRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQ
ANA
Ligand information
Ligand ID0KF
InChIInChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
InChIKeyIFFBOVLYGJAFKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
ACDLabs 12.01O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5
FormulaC22 H21 N7 O3
NameN-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL2348996
DrugBank
ZINCZINC000095479479
PDB chain3vo3 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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PDB3vo3 Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor
Resolution1.52 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 K868 E885 L889 V916 F918 C919 G922 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		L29 V37 A55 K57 E74 L78 V105 F107 C108 G111 L170 C180 D181 F182
Annotation score1
Binding affinityMOAD: ic50=1.4nM
PDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
BindingDB: IC50=1.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046 K1055
Catalytic site (residue number reindexed from 1) D163 A165 R167 N168 D181 K190
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:3vo3, PDBe:3vo3, PDBj:3vo3
PDBsum3vo3
PubMed23498918
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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