Structure of PDB 4csw Chain A Binding Site BS01

Receptor Information
>4csw Chain A (length=388) Species: 518766 (Rhodothermus marinus DSM 4252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLPETILGGLAPEEFLANYWQKRPLLIRQALPGFRSPITPEELAGLACEE
GVTARLILEKGGAYPWEVRYGPFEPEDFVALPPTHWTLLVQEVDRLVPEV
AALLETVRFVPNWRLDDIMVSYAPEGGTVGAHIDNYDVFLVQAWGRRRWQ
INHRPVEREELVPGLEVRLLAHFEPDAEWILEPGDVLYLPPRIPHYGVAL
EDCMTFSIGFRAPDQAELAEAMPRMAAWLDGGRRYADPDLTPADEPGEIT
PEALDQIQALLRALIDDRERLARWFGCIITEPRRGLPPEPPGRPLSAKQL
HRRLQQGATLRRNAIPELAYVRHADGSATLFASGEAYELSPELADVAPLL
TGRRPLTAETLRPWLERDDFLELLQTLIHSGILSLIPA
Ligand information
Ligand IDUN9
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
ACDLabs 10.04O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
FormulaC12 H9 Cl N2 O4
NameN-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
ChEMBLCHEMBL426560
DrugBankDB08687
ZINCZINC000000007670
PDB chain4csw Chain A Residue 1392 [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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PDB4csw Ribosomal oxygenases are structurally conserved from prokaryotes to humans.
Resolution2.821 Å
Binding residue
(original residue number in PDB)		P41 W145 M205
Binding residue
(residue number reindexed from 1)		P40 W144 M204
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4csw, PDBe:4csw, PDBj:4csw
PDBsum4csw
PubMed24814345
UniProtD0MK34

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