Structure of PDB 4r1v Chain A Binding Site BS01

Receptor Information
>4r1v Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKK
IHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSSPLVV
LPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLA
ARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQ
TQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPE
YCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
Ligand information
Ligand ID3E8
InChIInChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
InChIKeyAHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
CACTVS 3.385CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
ACDLabs 12.01N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
FormulaC29 H28 N6 O2
Name3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
ChEMBLCHEMBL3402762
DrugBankDB15133
ZINCZINC000043202335
PDB chain4r1v 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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PDB4r1v Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		I1084 A1108 L1140 P1158 Y1159 M1160 K1161 G1163 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I30 A54 L86 P102 Y103 M104 K105 G107 D108 R152 M155 A165 D166 Y174
Annotation score1
Binding affinityMOAD: ic50<1nM
PDBbind-CN: -logKd/Ki=9.00,IC50<1nM
BindingDB: IC50=<100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D166 A187
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:4r1v, PDBe:4r1v, PDBj:4r1v
PDBsum4r1v
PubMed25736998
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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