Structure of PDB 2z7r Chain A Binding Site BS01

Receptor Information
>2z7r Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEKADPSHFELLKVLGQGSFGKVFLVRKVTRPDSGHLYAMKVLKKATLK
VILADVNHPFVVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEED
VKFYLAELALGLDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKEGT
VEYMAPEVVNRQGHSHSADWWSYGVLMFEMLTGSLPFQGKDRKETMTLIL
KAKLGMPQFLSTEAQSLLRALFKRNPANRLGSGPDGAEEIKRHVFYSTID
WNKLYRREIKPPFKP
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain2z7r Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2z7r Crystal structures of the N-terminal kinase domain of human RSK1 bound to three different ligands: Implications for the design of RSK1 specific inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L68 G69 A92 K94 D142 F143 L144 D148 E191 N192 L194 T204
Binding residue
(residue number reindexed from 1)		L16 G17 A40 K42 D79 F80 L81 D85 E128 N129 L131 T141
Annotation score1
Binding affinityMOAD: ic50~0.4nM
PDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D187 K189 E191 N192 D205 T225
Catalytic site (residue number reindexed from 1) D124 K126 E128 N129 D142 T150
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:2z7r, PDBe:2z7r, PDBj:2z7r
PDBsum2z7r
PubMed17965187
UniProtQ15418|KS6A1_HUMAN Ribosomal protein S6 kinase alpha-1 (Gene Name=RPS6KA1)

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