Structure of PDB 3l8v Chain A Binding Site BS01

Receptor Information
>3l8v Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGK
KIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSP
LVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHR
DLAARNCMLDEKFTVKVADFGNKTGAKLPVKWMALESLQTQKFTTKSDVW
SFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVML
KCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand IDL8V
InChIInChI=1S/C23H16F3N5O2/c24-13-3-5-19(17(25)10-13)31-23(32)16-2-1-8-29-22(16)30-14-4-6-20(18(26)11-14)33-15-7-9-28-21(27)12-15/h1-12H,(H2,27,28)(H,29,30)(H,31,32)
InChIKeyVPOULRXFJKYXDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc4ccc(F)cc4F)cc2F)ccn1
OpenEye OEToolkits 1.7.0c1cc(c(nc1)Nc2ccc(c(c2)F)Oc3ccnc(c3)N)C(=O)Nc4ccc(cc4F)F
FormulaC23 H16 F3 N5 O2
Name2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
ChEMBLCHEMBL1097142
DrugBank
ZINCZINC000044460256
PDB chain3l8v Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l8v Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 L1157 M1160 H1202 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I31 V39 A55 K57 E74 M78 F81 L104 M107 H149 M158 V167 A168 D169 F170
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D151 A153 R155 N156 D169 A176
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:3l8v, PDBe:3l8v, PDBj:3l8v
PDBsum3l8v
PubMed20382527
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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