Structure of PDB 2j51 Chain A Binding Site BS01

Receptor Information
>2j51 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEHVTRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVIDTKSE
EELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVM
LELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIK
LADFGVSAKNTRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWS
LGITLIEMAEIEPPHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLK
KCLEKNVDARWTTSQLLQHPFVTVDSNKPIRELIAEAK
Ligand information
Ligand IDDKI
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 10.04S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
FormulaC15 H13 F2 N7 O2 S2
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
CDK 1/2 INHIBITOR
ChEMBLCHEMBL261720
DrugBankDB07664
ZINCZINC000012355112
PDB chain2j51 Chain A Residue 1314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j51 Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L40 V48 A61 I108 F110 C111 G114 L162 D173
Binding residue
(residue number reindexed from 1)		L20 V28 A41 I88 F90 C91 G94 L142 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D155 K157 G159 N160 D173 R182 T193
Catalytic site (residue number reindexed from 1) D135 K137 G139 N140 D153 R162 T173
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:2j51, PDBe:2j51, PDBj:2j51
PDBsum2j51
PubMed18239682
UniProtQ9H2G2|SLK_HUMAN STE20-like serine/threonine-protein kinase (Gene Name=SLK)

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