Structure of PDB 4l46 Chain A Binding Site BS01

Receptor Information
>4l46 Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAM
IVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGE
LFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQ
GHVKLTDFGLCKESIHDHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALM
YDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAA
SRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLEEDVSQFDSKF
TRQTPVQVFLGFTYVAPS
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 chain4l46 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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PDB4l46 Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Resolution3.01 Å
Binding residue
(original residue number in PDB)		Y79 G80 V82 A98 L102 Y151 L152 M202 T212 K218 F359
Binding residue
(residue number reindexed from 1)		Y23 G24 V26 A42 L46 Y95 L96 M146 T156 K162 F296
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) D139 K141 E143 N144 D157 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:4l46, PDBe:4l46, PDBj:4l46
PDBsum4l46
PubMed23731517
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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