Structure of PDB 3vw8 Chain A Binding Site BS01

Receptor Information
>3vw8 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]
VQYPLTDMSPILTSGDDLSLNPELVQAVQHVVIGPSSLIVHFNEVIGRGH
FGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPN
VLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQV
AKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSAK
LPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDITVYLLQG
RRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHY
VHV
Ligand information
Ligand IDDF6
InChIInChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34)
InChIKeyBRXZUOJFGVQTAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=S)NC(=O)Cc4ccccc4
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
ACDLabs 12.01O=C(NC(=S)Nc3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4ccccc4
FormulaC26 H23 N3 O4 S
NameN-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
ChEMBLCHEMBL205372
DrugBank
ZINCZINC000013684365
PDB chain3vw8 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3vw8 Structure-based design, synthesis, and evaluation of imidazo[1,2-b]pyridazine and imidazo[1,2-a]pyridine derivatives as novel dual c-Met and VEGFR2 kinase inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I1084 A1108 K1110 E1127 I1130 M1131 L1140 L1157 Y1159 M1160 G1163 F1200 H1202 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I46 A70 K72 E89 I92 M93 L102 L119 Y121 M122 G125 F162 H164 M173 A183 D184 F185
Annotation score1
Binding affinityBindingDB: Ki=2nM,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D166 A168 R170 N171 D184 A199
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vw8, PDBe:3vw8, PDBj:3vw8
PDBsum3vw8
PubMed24216091
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

[Back to BioLiP]