Structure of PDB 3a60 Chain B Binding Site BS01

Receptor Information
>3a60 Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKKHPFIVD
LIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALG
HLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESCGTIEYMAPEILMR
SGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLT
QEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEP
PFKPL
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 chain3a60 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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PDB3a60 Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L97 G100 V105 A121 K123 L172 E173 Y174 L175 G178 E179 E222 M225 T235 F237
Binding residue
(residue number reindexed from 1)		L13 G16 V21 A37 K39 L65 E66 Y67 L68 G71 E72 E115 M118 T128 F130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D218 K220 E222 N223 D236 T256
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T139
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:3a60, PDBe:3a60, PDBj:3a60
PDBsum3a60
PubMed19864428
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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