Structure of PDB 3lq8 Chain A Binding Site BS01

Receptor Information
>3lq8 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDG
KKIHCAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLSPLVVLPY
MKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARN
CMLDEKFTVKVADFGLARDDKEYYSAKLPVKWMALESLQTQKFTTKSDVW
SFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVML
KCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand ID88Z
InChIInChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
InChIKeyCXQHYVUVSFXTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
CACTVS 3.352COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
FormulaC34 H34 F2 N4 O6
NameN-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
ChEMBLCHEMBL1230609
DrugBankDB12307
ZINCZINC000043204048
PDB chain3lq8 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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PDB3lq8 Inhibition of tumor cell growth, invasion, and metastasis by EXEL-2880 (XL880, GSK1363089), a novel inhibitor of HGF and VEGF receptor tyrosine kinases.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 L1157 Y1159 M1160 G1163 H1202 M1211 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I32 V40 A56 K58 E72 M76 F79 L98 Y100 M101 G104 H143 M152 A162 D163 F164
Annotation score1
Binding affinityMOAD: ic50=0.4nM
PDBbind-CN: -logKd/Ki=9.40,IC50=0.4nM
BindingDB: IC50=0.400000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D163 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lq8, PDBe:3lq8, PDBj:3lq8
PDBsum3lq8
PubMed19808973
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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