Structure of PDB 4ase Chain A Binding Site BS01

Receptor Information
>4ase Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGI
DKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACT
KPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYYKDFLTLEHLICYSFQVA
KGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKG
DARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDE
EFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNL
LQANA
Ligand information
Ligand IDAV9
InChIInChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
InChIKeySPMVMDHWKHCIDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c(Cl)c3)c2cc1OC
ACDLabs 12.01O=C(\N=C1/C=C(ON1)C)Nc4ccc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl
OpenEye OEToolkits 1.7.6CC1=CC(=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)NO1
OpenEye OEToolkits 1.7.6CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)/NO1
FormulaC22 H19 Cl N4 O5
NameTIVOZANIB;
1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
ChEMBLCHEMBL1289494
DrugBankDB11800
ZINCZINC000001489430
PDB chain4ase Chain A Residue 3169 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ase Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 K868 E885 L889 V916 C919 L1035 C1045 D1046 F1047 N1167 A1168
Binding residue
(residue number reindexed from 1)		L34 V42 A60 K62 E79 L83 V110 C113 L172 C182 D183 F184 N304 A305
Annotation score1
Binding affinityMOAD: Ki=0.01nM
PDBbind-CN: -logKd/Ki=11.00,Ki=0.01nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046 D1064
Catalytic site (residue number reindexed from 1) D165 A167 R169 N170 D183 D201
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
View graph for
Biological Process
External links
PDB RCSB:4ase, PDBe:4ase, PDBj:4ase
PDBsum4ase
PubMed22988103
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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