Structure of PDB 2j7t Chain A Binding Site BS03

Receptor Information
>2j7t Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVRRDLDPNEVWEIVGELGDGAFGKVYKAKNKETGALAAAKVIEEELEDY
IVEIEILATCDHPYIVKLLGAYYHDGKLWIMIEFCPGGAVDAIMLELDRG
LTEPQIQVVCRQMLEALNFLHSKRIIHRDLKAGNVLMTLEGDIRLADFGV
SAKNLKTLQKIGTPYWMAPEVVMCETMKDTPYDYKADIWSLGITLIEMAQ
IEPPHHELNPMRVLLKIAKSDPPTLLTPSKWSVEFRDFLKIALDKNPETR
PSAAQLLEHPFVSSITSNKALRELVAEAKAEVMEE
Ligand information
Ligand ID274
InChIInChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)/b23-16-
InChIKeyFPYJSJDOHRDAMT-KQWNVCNZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)\C=C/3\c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl
CACTVS 3.341CN1CCN(CC1)C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C
CACTVS 3.341CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3C(=O)Nc4ccc(cc\34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)C=C3c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl
ACDLabs 10.04O=C(N1CCN(C)CC1)c5c(c(/C=C3/c2cc(ccc2NC3=O)S(=O)(=O)N(c4cccc(Cl)c4)C)nc5C)C
FormulaC28 H30 Cl N5 O4 S
Name(3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE;
MET KINASE INHIBITOR
ChEMBLCHEMBL261641
DrugBank
ZINCZINC000016052811
PDB chain2j7t Chain A Residue 1324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2j7t Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A63 E81 I108 I110 E111 F112 C113 G116 L164 D175
Binding residue
(residue number reindexed from 1)		A39 E53 I80 I82 E83 F84 C85 G88 L136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 G161 N162 D175 K184 T195
Catalytic site (residue number reindexed from 1) D129 K131 G133 N134 D147 K156 T163
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:2j7t, PDBe:2j7t, PDBj:2j7t
PDBsum2j7t
PubMed18239682
UniProtO94804|STK10_HUMAN Serine/threonine-protein kinase 10 (Gene Name=STK10)

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