Structure of PDB 4l44 Chain A Binding Site BS01

Receptor Information
>4l44 Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMI
VRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGEL
FMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQG
HVKLTDFGLCKESIHHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYD
MLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASR
LGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQDSKF
TRQTSESANQVFLGFAYVAPS
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 chain4l44 Chain A Residue 404 [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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PDB4l44 Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K76 G77 G80 V82 A98 K100 L102 Y151 L152 M202 D213 K218
Binding residue
(residue number reindexed from 1)		K19 G20 G23 V25 A41 K43 L45 Y94 L95 M145 D156 K161
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) D138 K140 E142 N143 D156 T171
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4l44, PDBe:4l44, PDBj:4l44
PDBsum4l44
PubMed23731517
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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