Structure of PDB 2rfq Chain A Binding Site BS01

Receptor Information
>2rfq Chain A (length=388) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HDSHEVMQRLDALLPTLRERAQETEDLRRIPDDSMKALQETGFFRLLQPE
QWGGYQADPVLFYSAVRKIASACGSTGWVSSIIGVHNWHLALFSQQAQED
VWGNDTDVRISSSYAPMGAGQVVDGGYTVNGAWAWSSGCDHASWAVLGGP
VIKDGRPVDFVSFLIPREDYRIDDVWNVVGLRGTGSNTVVVEDVFVPTHR
VLSFKAMSNLTAPGLERNTAPVYKMPWGTIHPTTISAPIVGMAYGAYDAH
VEHQGKRVRAAFAGEKAKDDPFAKVRIAEASSDIDAAWRQLSGNVADEYA
LLVAGEEVPFELRLRARRDQVRATGRAISSIDKLFESSGATALANGTPLQ
RFWRDAHAGRVHAANDPERAYVMYGTGEFGLPITDTMV
Ligand information
Ligand ID1PS
InChIInChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyREEBJQTUIJTGAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S](=O)(=O)CCC[n+]1ccccc1
ACDLabs 10.04[O-]S(=O)(=O)CCC[n+]1ccccc1
OpenEye OEToolkits 1.5.0c1cc[n+](cc1)CCCS(=O)(=O)[O-]
FormulaC8 H11 N O3 S
Name3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
1-(3-SULFOPROPYL) PYRIDINIUM;
PPS
ChEMBL
DrugBank
ZINC
PDB chain2rfq Chain A Residue 392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rfq Crystal structure of 3-HSA hydroxylase, oxygenase from Rhodococcus sp. RHA1.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H256 T344 T350 L352
Binding residue
(residue number reindexed from 1)		H253 T341 T347 L349
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.12: 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione monooxygenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0036383 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0008202 steroid metabolic process
GO:0016042 lipid catabolic process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2rfq, PDBe:2rfq, PDBj:2rfq
PDBsum2rfq
PubMed
UniProtQ0S811|HSAA_RHOJR Flavin-dependent monooxygenase, oxygenase subunit HsaA (Gene Name=hsaA)

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