Structure of PDB 2wgj Chain A Binding Site BS01

Receptor Information
>2wgj 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]
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKI
HCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLV
VLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDL
AARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESL
QTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQP
EYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand IDVGH
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKeyKTEIFNKAUNYNJU-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(F)c(Cl)c1C(Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)C
OpenEye OEToolkits 1.6.1C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.6.1CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
FormulaC21 H22 Cl2 F N5 O
Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;
CRIZOTINIB
ChEMBLCHEMBL601719
DrugBankDB08865
ZINCZINC000035902489
PDB chain2wgj Chain A Residue 2346 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wgj Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V1092 A1108 Y1159 M1160 G1163 M1211 A1221 D1222 Y1230 F1344
Binding residue
(residue number reindexed from 1)		V41 A53 Y104 M105 G108 M156 A166 D167 Y175 F289
Annotation score1
Binding affinityMOAD: Ki=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Ki=0.002uM
BindingDB: IC50=8nM,Kd=2.0nM,Ki=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167 A188
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:2wgj, PDBe:2wgj, PDBj:2wgj
PDBsum2wgj
PubMed21812414
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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