Structure of PDB 6ubw Chain A Binding Site BS01

Receptor Information
>6ubw Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDMSPINPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLGKKI
HCAVKSLNIGEVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGD
LRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDE
KFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKS
DVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYE
VMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand ID84S
InChIInChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)
InChIKeyRLLSEIXUTRQGNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F
ACDLabs 12.01c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
CACTVS 3.385Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4
FormulaC21 H17 F2 N9 O
NameN-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain6ubw 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

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PDB6ubw MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 K1161 G1163 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I32 A53 Y95 M96 K97 G99 D100 R144 M147 A157 D158 Y166
Annotation score1
Binding affinityMOAD: ic50<1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
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:6ubw, PDBe:6ubw, PDBj:6ubw
PDBsum6ubw
PubMed28341789
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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