Structure of PDB 4l45 Chain A Binding Site BS01

Receptor Information
>4l45 Chain A (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMI
VRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGEL
FMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQG
HVKLTDFGLCKESGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAP
PFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPG
DAGEVQAHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQFDSKFTRQTP
VESANQVFLGFEYVAPS
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 chain4l45 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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PDB4l45 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)		L74 G77 G80 V82 A98 L102 E150 Y151 L152 M202
Binding residue
(residue number reindexed from 1)		L17 G20 G23 V25 A41 L45 E93 Y94 L95 M145
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 T165
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
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Biological Process
External links
PDB RCSB:4l45, PDBe:4l45, PDBj:4l45
PDBsum4l45
PubMed23731517
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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