Structure of PDB 5dg5 Chain A Binding Site BS01

Receptor Information
>5dg5 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLD
NDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRS
EGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKK
FVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKW
MALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQG
RRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand ID5B4
InChIInChI=1S/C26H20F3N5O3/c1-34-14-15(13-31-34)21-10-18(6-9-30-21)37-23-12-19(28)22(11-20(23)29)33-25(36)26(7-8-26)24(35)32-17-4-2-16(27)3-5-17/h2-6,9-14H,7-8H2,1H3,(H,32,35)(H,33,36)
InChIKeyYLLMKENFMVEIDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(c(Oc2cc(c1cn(C)nc1)ncc2)cc(c(c3)NC(C5(C(Nc4ccc(F)cc4)=O)CC5)=O)F)F
CACTVS 3.385Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2cc(ccn2)Oc3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F)F
FormulaC26 H20 F3 N5 O3
NameN-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide;
ALTIRATINIB ANALOG DP-4157
ChEMBL
DrugBank
ZINCZINC000068206347
PDB chain5dg5 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]
PDB5dg5 Altiratinib Inhibits Tumor Growth, Invasion, Angiogenesis, and Microenvironment-Mediated Drug Resistance via Balanced Inhibition of MET, TIE2, and VEGFR2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V1092 A1108 K1110 M1131 L1140 L1157 Y1159 M1160 G1163 L1195 F1200 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		V43 A59 K61 M82 L91 L108 Y110 M111 G114 L146 F151 M162 A172 D173 F174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D155 A157 R159 N160 D173 A194
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:5dg5, PDBe:5dg5, PDBj:5dg5
PDBsum5dg5
PubMed26285778
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

[Back to BioLiP]