Structure of PDB 3x0y Chain F Binding Site BS02

Receptor Information
>3x0y Chain F (length=400) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDPVAVARGLAEKWRATAVERDRAGGSATAEREDLRASGLLSLLVPREYG
GWGADWPTAIEVVREIAAADGSLGHLFGYHLTNAPMIELIGSQEQEEHLY
TQIAQNNWWTGNASSENNSHVLDWKVRATPTEDGGYVLNGTKHFCSGAKG
SDLLFVFGVVQDDSPQQGAIIAAAIPTSRAGVTPNDDWAAIGMRQTDSGS
TDFHNVKVEPDEVLGAPNAFVLAFIQSERGSLFAPIAQLIFANVYLGIAH
GALDAAREYTRTQARPWTPAGIQQATEDPYTIRSYGEFTIALQGADAAAR
EAAHLLQTVWDKGDALTPEDRGELMVKVSGVKALATNAALNISSGVFEVI
GARGTHPRYGFDRFWRNVRTHSLHDPVSYKIADVGKHTLNGQYPIPGFTS
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3x0y Chain F Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3x0y Crystal structures of apo-DszC and FMN-bound DszC from Rhodococcus erythropolis D-1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y96 N129 N134 K159 F161 S163 H388 H391
Binding residue
(residue number reindexed from 1)		Y79 N112 N117 K142 F144 S146 H371 H374
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S131 S132 E245 H404
Catalytic site (residue number reindexed from 1) S114 S115 E228 H387
Enzyme Commision number 1.14.14.21: dibenzothiophene monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0008470 3-methylbutanoyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006552 L-leucine catabolic process
GO:0018896 dibenzothiophene catabolic process
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:3x0y, PDBe:3x0y, PDBj:3x0y
PDBsum3x0y
PubMed25627402
UniProtA0A0C6DRW4|DSZC1_RHOER Dibenzothiophene monooxygenase (Gene Name=dszC)

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