Structure of PDB 4nus Chain A Binding Site BS01

Receptor Information
>4nus Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVL
KKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRG
GDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLD
EEGHIKLTDFGLSKESIDHEKKAYSFCGTVEYMAPEVVNRRGHTQSADWW
SFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRML
FKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPATFYFD
P
Ligand information
Ligand ID2NK
InChIInChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
InChIKeyIKUFKDGKRLMXEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
FormulaC22 H21 F2 N3 O
Name2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
ChEMBLCHEMBL3604793
DrugBank
ZINCZINC000098208213
PDB chain4nus Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nus Novel potent and selective inhibitors of p90 ribosomal S6 kinase reveal the heterogeneity of RSK function in MAPK-driven cancers.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F79 V82 A98 K100 L150 L200 T210 D211 F212
Binding residue
(residue number reindexed from 1)		F27 V30 A46 K48 L98 L148 T158 D159 F160
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1) D141 K143 E145 N146 D159 T179
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:4nus, PDBe:4nus, PDBj:4nus
PDBsum4nus
PubMed24554780
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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