Structure of PDB 5d9l Chain A Binding Site BS01

Receptor Information
>5d9l Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIAITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYA
MKVLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILD
FLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPEN
ILLDEEGHIKLTDFGLSKEGTVEYMAPEVVNRRGHTQSADWWSFGVLMFE
MLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANR
LGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPATGRPEDTFYFDP
Ligand information
Ligand ID583
InChIInChI=1S/C15H12N2O2/c18-12-5-1-10(2-6-12)14-9-16-17-15(14)11-3-7-13(19)8-4-11/h1-9,18-19H,(H,16,17)
InChIKeyFHGTUVGVZRNUDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)c2c[nH]nc2c3ccc(O)cc3
ACDLabs 12.01c1(c(nnc1)c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c[nH]nc2c3ccc(cc3)O)O
FormulaC15 H12 N2 O2
Name4,4'-(1H-pyrazole-3,4-diyl)diphenol
ChEMBLCHEMBL3604771
DrugBank
ZINCZINC000263620412
PDB chain5d9l 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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PDB5d9l Discovery of Potent and Selective RSK Inhibitors as Biological Probes.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V82 A98 K100 L147 F149 L150 L200 D211 F212
Binding residue
(residue number reindexed from 1)		V34 A50 K52 L99 F101 L102 L152 D163 F164
Annotation score1
Binding affinityMOAD: ic50=0.024uM
PDBbind-CN: -logKd/Ki=7.62,IC50=0.024uM
Enzymatic activity
Catalytic site (original residue number in PDB) D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1) D145 K147 E149 N150 D163 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:5d9l, PDBe:5d9l, PDBj:5d9l
PDBsum5d9l
PubMed26270416
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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