Structure of PDB 3a4p Chain A Binding Site BS01

Receptor Information
>3a4p Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKKIHCAVKSLNRI
TDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDL
RNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEK
FTVKVADFGLARDMYDKAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWE
LMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAE
MRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand IDDFQ
InChIInChI=1S/C21H17Cl2FN2O2/c1-12(20-16(22)5-6-17(24)21(20)23)28-15-4-7-18-14(10-15)9-13(11-26-18)3-8-19(27)25-2/h3-12H,1-2H3,(H,25,27)/b8-3+/t12-/m1/s1
InChIKeyWADWCVLVMLDBOV-STWLFGJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F)c3Cl)cc2c1
CACTVS 3.352CNC(=O)\C=C\c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1
ACDLabs 11.02Clc1ccc(F)c(Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C
OpenEye OEToolkits 1.7.0CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)C=CC(=O)NC
OpenEye OEToolkits 1.7.0C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)/C=C/C(=O)NC
FormulaC21 H17 Cl2 F N2 O2
Name(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide;
(E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide
ChEMBL
DrugBank
ZINCZINC000045364177
PDB chain3a4p Chain A Residue 1362 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a4p Discovery of 6-benzyloxyquinolines as c-Met selective kinase inhibitors
Resolution2.54 Å
Binding residue
(original residue number in PDB)		V1092 A1108 L1157 Y1159 M1160 K1161 G1163 M1211 A1221 Y1230
Binding residue
(residue number reindexed from 1)		V30 A43 L92 Y94 M95 K96 G98 M146 A156 Y165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
BindingDB: IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 A168
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
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Biological Process
External links
PDB RCSB:3a4p, PDBe:3a4p, PDBj:3a4p
PDBsum3a4p
PubMed20093027
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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