Structure of PDB 4l42 Chain A Binding Site BS01

Receptor Information
>4l42 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRN
AKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQ
LEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVK
LTDFGLCKESIHDGTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALM
YDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAA
SRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKEMFRDFEYIADW
Ligand information
Ligand ID5FI
InChIInChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
InChIKeyFBLPQCAQRNSVHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC)CC4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
FormulaC19 H21 F3 N6
Name2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
ChEMBLCHEMBL2134202
DrugBank
ZINCZINC000071773472
PDB chain4l42 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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PDB4l42 Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G77 Y79 G80 L102 Y151 L152 K218
Binding residue
(residue number reindexed from 1)		G17 Y19 G20 L42 Y91 L92 K158
Annotation score1
Binding affinityBindingDB: Ki=20nM,IC50=160nM
Enzymatic activity
Catalytic site (original residue number in PDB) D195 K197 E199 N200 D213 T233
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D153 T173
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:4l42, PDBe:4l42, PDBj:4l42
PDBsum4l42
PubMed23731517
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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