Structure of PDB 4rlo Chain A Binding Site BS01

Receptor Information
>4rlo Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAERNILE
EVKHPFIVDLIYAFQTKLYLILEYLSGGELFMQLEREGIFMEDTACFYLA
EISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKEGTIEYMAP
EILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNL
PPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLA
RKVEPPFKP
Ligand information
Ligand ID3T3
InChIInChI=1S/C17H8FN3O3.C6H12S3.CH4NS.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-5H,(H3,19,20,21,22,23,24);1-6H2;2-3H,1H2;/q;;-1;+2/p-1
InChIKeyKMFJAEIVUNKAGT-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS
CACTVS 3.385N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
ACDLabs 12.01O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6
FormulaC24 H22 F N4 O3 Ru S4
Name[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium;
(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate;
EM5
ChEMBL
DrugBank
ZINC
PDB chain4rlo Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rlo Development of Organometallic S6K1 Inhibitors.
Resolution2.527 Å
Binding residue
(original residue number in PDB)		L97 G98 K99 G100 V105 A121 L172 Y174 L175 E179 E222 M225
Binding residue
(residue number reindexed from 1)		L13 G14 K15 G16 V21 A37 L72 Y74 L75 E79 E122 M125
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D218 K220 E222 N223 D236 T256
Catalytic site (residue number reindexed from 1) D118 K120 E122 N123 D136 T144
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:4rlo, PDBe:4rlo, PDBj:4rlo
PDBsum4rlo
PubMed25356520
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

[Back to BioLiP]