Structure of PDB 3wf7 Chain A Binding Site BS02

Receptor Information
>3wf7 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVR
NAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFM
QLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHV
KLTDFGLCKESIHDTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYD
MLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASR
LGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQ
Ligand information
Ligand IDFS9
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)
InChIKeyRSRHDIYCQIWTON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F
FormulaC18 H17 F3 N6 O
Name1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000009059591
PDB chain3wf7 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3wf7 Crystal structures of the S6K1 kinase domain in complexes with inhibitors
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K99 G100 Y102 G103 K104 V105 A121 K123 L125 E173 L175 M225 K241
Binding residue
(residue number reindexed from 1)		K17 G18 Y20 G21 K22 V23 A39 K41 L43 E91 L93 M143 K159
Annotation score1
Binding affinityMOAD: ic50=206nM
PDBbind-CN: -logKd/Ki=6.69,IC50=206nM
Enzymatic activity
Catalytic site (original residue number in PDB) D218 K220 E222 N223 D236 T256
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D154 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:3wf7, PDBe:3wf7, PDBj:3wf7
PDBsum3wf7
PubMed25078151
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

[Back to BioLiP]