Structure of PDB 4eev Chain A Binding Site BS01

Receptor Information
>4eev Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYH
GTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLG
ICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKY
LASKKFVHRDLAARNCMLDEKFTVKVADFGKLPVKWMALESLQTQKFTTK
SDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLY
EVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand IDL1X
InChIInChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
InChIKeyQHADVLVFMKEIIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC=C(C(=O)N1c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6c[nH]nc6)C
CACTVS 3.370Cn1ncc2cc(Oc3ccc(NC(=O)C4=CC=C(C)N(C4=O)c5ccc(F)cc5)cc3F)c(cc12)c6c[nH]nc6
ACDLabs 12.01Fc1ccc(cc1)N2C(=CC=C(C2=O)C(=O)Nc6ccc(Oc3cc5c(cc3c4cnnc4)n(nc5)C)c(F)c6)C
FormulaC30 H22 F2 N6 O3
NameN-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBLCHEMBL3545307
DrugBankDB12381
ZINCZINC000095926668
PDB chain4eev Chain A Residue 1401 [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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PDB4eev LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I1084 A1108 E1127 M1131 L1157 Y1159 M1160 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I40 A64 E83 M87 L113 Y115 M116 M167 V176 A177 D178 F179
Annotation score1
Binding affinityMOAD: ic50=4.7nM
PDBbind-CN: -logKd/Ki=8.33,IC50=4.7nM
BindingDB: IC50=4.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D160 A162 R164 N165 D178
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:4eev, PDBe:4eev, PDBj:4eev
PDBsum4eev
PubMed23275061
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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