Structure of PDB 5d9k Chain B Binding Site BS01

Receptor Information
>5d9k Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVLKKATLKVRD
RVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSK
EVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKLTD
FGLSKECGTVEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGTLPFQGKD
RKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANRLGAGPDGVEEIK
RHSFFSTIDWNKLYRREIHPPFKPTFYFDP
Ligand information
Ligand ID584
InChIInChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKeyDTEKTGDVSARYDS-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 1.9.2C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
CACTVS 3.385CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
ACDLabs 12.01c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C
OpenEye OEToolkits 1.9.2CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
FormulaC19 H23 F2 N5 O2
Name(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
ChEMBLCHEMBL3604889
DrugBank
ZINCZINC000033359423
PDB chain5d9k Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d9k Discovery of Potent and Selective RSK Inhibitors as Biological Probes.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G75 F79 V82 A98 D148 F149 L150 L200 D211 F212
Binding residue
(residue number reindexed from 1)		G14 F18 V21 A37 D87 F88 L89 L139 D150 F151
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T159
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:5d9k, PDBe:5d9k, PDBj:5d9k
PDBsum5d9k
PubMed26270416
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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