Structure of PDB 5xkd Chain C Binding Site BS01

Receptor Information
>5xkd Chain C (length=445) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQLHLAGFFSAGNVTHAHGAWRHVGATNGFLTGEFYKQIARTLERGKFDL
LFLPDGLAIEDSYGDNLETGVGLGGQGAVALEPTSVIATMAAVTQRLGLG
ATVSTTYYPPYHVARVFATLDNLSDGRISWNVVTSLNDSEARNFGVDEHL
EHDIRYDRADEFLEAVKKLWSSWSEDALLLDKVGGRFADPKKVQYVNHRG
RWLSVRGPLQVPRSRQGEPVILQAGLSPRGRRFAGRWAEAVFSVSPNLDI
MRAVYQDIKAHVAAAGRDPEQTKVFTAVMPVLGETEQVARERLEYLNSLV
HPEVGLSTLSSHSGLNLSKYPLDTKFSDIVADLGDRHVPTMLQMFSAVAG
GGADLTLAELGRRYGTNVGFVPQWAGTAEQIADQLISHFEAGAADGFIIS
PAYLPGIYEEFVDQVVPLLQQRGVFRTEYEGTTLREHLGLAHPEV
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 chain5xkd Chain C Residue 500 [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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PDB5xkd Structural and Biochemical Characterization of BdsA fromBacillus subtilisWU-S2B, a Key Enzyme in the "4S" Desulfurization Pathway.
Resolution2.393 Å
Binding residue
(original residue number in PDB)		P58 D59 V137 S139 H156 Y160 A228 G229 L230 S231 F246
Binding residue
(residue number reindexed from 1)		P54 D55 V133 S135 H152 Y156 A224 G225 L226 S227 F242
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.14.22: dibenzothiophene sulfone monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

View graph for
Molecular Function
External links
PDB RCSB:5xkd, PDBe:5xkd, PDBj:5xkd
PDBsum5xkd
PubMed29497411
UniProtQ8GRC7

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