Structure of PDB 2wkm Chain A Binding Site BS01

Receptor Information
>2wkm Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCA
VKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLP
YMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAAR
NCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQ
KFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYC
PDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF
Ligand information
Ligand IDPFY
InChIInChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m0/s1
InChIKeyOYONTEXKYJZFHA-MVUTXWCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6
ACDLabs 10.04Clc1cccc(Cl)c1CS(=O)(=O)c2ccc3c(c2)/C(C(=O)N3)=C/c4c(c(c(n4)C)C(=O)N5CCCC5CN6CCCC6)C
OpenEye OEToolkits 1.6.1Cc1c([nH]c(c1C(=O)N2CCC[C@H]2CN3CCCC3)C)\C=C/4\c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl
OpenEye OEToolkits 1.6.1Cc1c([nH]c(c1C(=O)N2CCCC2CN3CCCC3)C)C=C4c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[CH]5CN6CCCC6
FormulaC32 H34 Cl2 N4 O4 S
Name(3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBL
DrugBank
ZINC
PDB chain2wkm Chain A Residue 2345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wkm 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).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V1092 L1140 P1158 Y1159 M1160 H1162 G1163 M1211 A1221 D1222 A1226 Y1230 S1342 F1344
Binding residue
(residue number reindexed from 1)		V34 L82 P100 Y101 M102 H104 G105 M153 A163 D164 A168 Y172 S284 F286
Annotation score1
Binding affinityMOAD: ic50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1204 A1206 R1208 N1209 D1222 A1243
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164 A185
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
View graph for
Biological Process
External links
PDB RCSB:2wkm, PDBe:2wkm, PDBj:2wkm
PDBsum2wkm
PubMed21812414
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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