Structure of PDB 3qti Chain A Binding Site BS01

Receptor Information
>3qti Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKI
HCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLV
VLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDL
AARNCMLDEKFTVKVADFGLARDMYDKEFLPVKWMALESLQTQKFTTKSD
VWSFGVLLWELMTRGAPPYPDFDITVYLLQGRRLLQPEYCPDPLYEVMLK
CWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
Ligand information
Ligand ID3QT
InChIInChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
InChIKeyRNCNPRCUHHDYPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(cn1)c2ccc3ncc(n3n2)Cc4ccc5c(c4)cccn5
CACTVS 3.370Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2
ACDLabs 12.01n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4cccnc4cc5
FormulaC20 H16 N6
Name6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
ChEMBLCHEMBL1738731
DrugBank
ZINCZINC000066166253
PDB chain3qti 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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PDB3qti A Drug Resistance Screen Using a Selective MET Inhibitor Reveals a Spectrum of Mutations That Partially Overlap with Activating Mutations Found in Cancer Patients.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1084 A1108 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I33 A53 Y104 M105 D109 R153 M156 A166 D167 Y175
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167
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:3qti, PDBe:3qti, PDBj:3qti
PDBsum3qti
PubMed21697284
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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