Structure of PDB 5hlw Chain A Binding Site BS01

Receptor Information
>5hlw Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALNPELVQAVQHVVIGSSLIVHFNEVIGRHFGCVYHGTLLDGKKIHCAVK
SLNRIDIGEVSQFLTEGIIMKDFSHPNVLSLLGICSPLVVLPYMKHGDLR
NFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKF
TVKVADFGLARDMHDKEYYSVAKLPVKWMALESLQTQKFTTKSDVWSFGV
LLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWH
PKAEMRPSFSELVSRISAIFSTFIGEHYVHVNAT
Ligand information
Ligand ID62E
InChIInChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)
InChIKeyTYRAWDXLPFZNOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56
CACTVS 3.385CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
OpenEye OEToolkits 2.0.4CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6
FormulaC26 H28 N8 O S3
Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
ChEMBLCHEMBL4527749
DrugBank
ZINCZINC000584905313
PDB chain5hlw Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hlw Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 K1161 G1163 M1211 D1222 H1230
Binding residue
(residue number reindexed from 1)		I27 A48 Y93 M94 K95 G97 M145 D156 H164
Annotation score1
Binding affinityMOAD: ic50=23nM
PDBbind-CN: -logKd/Ki=7.64,IC50=23nM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 A172
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:5hlw, PDBe:5hlw, PDBj:5hlw
PDBsum5hlw
PubMed27355974
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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