Structure of PDB 4equ Chain A Binding Site BS01

Receptor Information
>4equ Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHVRRDLDPNEVWEIVGELGKVYKAKNKETGALAAAKVIELEDYIVEIEI
LATCDHPYIVKLLGAYYHDGKLWIMIEFCPGGAVDAIMLELDRGLTEPQI
QVVCRQMLEALNFLHSKRIIHRDLKAGNVLMTLEGDIRLADFGVSAKNLI
GTPYWMAPEVVMCETMKDTPYDYKADIWSLGITLIEMAQIEPPHHELNPM
RVLLKIAKSDPPTLLTPSKWSVEFRDFLKIALDKNPETRPSAAQLLEHPF
VSSITSNKALRELVAEAKAEVMEE
Ligand information
Ligand IDG6I
InChIInChI=1S/C30H24F3N7O2/c1-18-8-9-22(37-28(41)19-5-3-6-20(15-19)30(31,32)33)16-25(18)39-26-24(7-4-14-34-26)27-35-17-36-29(40-27)38-21-10-12-23(42-2)13-11-21/h3-17H,1-2H3,(H,34,39)(H,37,41)(H,35,36,38,40)
InChIKeyFLZNVZVIUIDCOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5cccc(c5)C(F)(F)F
CACTVS 3.370COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc1
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4ccc(OC)cc4
FormulaC30 H24 F3 N7 O2
NameN-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000044459879
PDB chain4equ Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4equ Affinity-Based Probes Based on Type II Kinase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V50 A63 E81 L85 V94 I110 F112 C113 L164 A174 D175 F176
Binding residue
(residue number reindexed from 1)		V22 A35 E47 L51 V60 I76 F78 C79 L130 A140 D141 F142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 G161 N162 D175 T195
Catalytic site (residue number reindexed from 1) D123 K125 G127 N128 D141 T152
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:4equ, PDBe:4equ, PDBj:4equ
PDBsum4equ
PubMed23088519
UniProtO94804|STK10_HUMAN Serine/threonine-protein kinase 10 (Gene Name=STK10)

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