Structure of PDB 8ouu Chain B Binding Site BS01

Receptor Information
>8ouu Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIH
CAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVV
LPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLA
ARNCMLDEKFTVKVADFGLARVMYDKEYYSVHNKTGAKLPVKWMALESLQ
TQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPE
YCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDW49
InChIInChI=1S/C21H15FN4O2/c1-3-18-16-10-14(22)9-15(19(16)25-24-18)17-11-26(21(28)23-20(17)27)12(2)13-7-5-4-6-8-13/h1,4-12H,2H3,(H,24,25)(H,23,27,28)/t12-/m0/s1
InChIKeyXZWWEKACMFDCHL-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F
OpenEye OEToolkits 2.0.7CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F
CACTVS 3.385C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
CACTVS 3.385C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
FormulaC21 H15 F N4 O2
Name5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8ouu Chain B Residue 1405 [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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PDB8ouu Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		K1110 F1124 M1131 L1140 L1142 V1155 F1200 V1220 A1221 D1222 A1226 R1227
Binding residue
(residue number reindexed from 1)		K54 F68 M75 L84 L86 V99 F144 V164 A165 D166 A170 R171
Annotation score1
Enzymatic activity
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:8ouu, PDBe:8ouu, PDBj:8ouu
PDBsum8ouu
PubMed37343272
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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