Structure of PDB 3efk Chain A Binding Site BS01

Receptor Information
>3efk Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGK
KIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSP
LVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHR
DLAARNCMLDEKFTVKVADFPVKWMALESLQTQKFTTKSDVWSFGVLLWE
LMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAE
MRPSFSELVSRISAIFSTFIGEHYVH
Ligand information
Ligand IDMT4
InChIInChI=1S/C28H22F2N4O4/c1-34-27(35)20(15-32-28(34)33-18-7-5-17(29)6-8-18)16-4-9-24(21(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-19(22)23/h4-15H,1-3H3,(H,32,33)
InChIKeyDUTNABYDBFVZOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C(Nc3ccc(F)cc3)N(C4=O)C)c5
CACTVS 3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
OpenEye OEToolkits 1.5.0CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
FormulaC28 H22 F2 N4 O4
Name5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
ChEMBLCHEMBL461831
DrugBank
ZINCZINC000033969099
PDB chain3efk 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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PDB3efk Design, synthesis, and biological evaluation of potent c-Met inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I1084 F1089 A1108 F1124 E1127 G1128 M1131 L1140 L1142 L1157 Y1159 M1160 G1163 M1211 D1222 F1223
Binding residue
(residue number reindexed from 1)		I31 F36 A55 F71 E74 G75 M78 L87 L89 L104 Y106 M107 G110 M158 D169 F170
Annotation score1
Binding affinityMOAD: Ki=14nM
PDBbind-CN: -logKd/Ki=7.85,Ki=14nM
BindingDB: Ki=14nM,IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D151 A153 R155 N156 D169
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3efk, PDBe:3efk, PDBj:3efk
PDBsum3efk
PubMed18763753
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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