Structure of PDB 6jxs Chain B Binding Site BS01

Receptor Information
>6jxs Chain B (length=210) Species: 1479 (Bacillus smithii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKVLYITAHPLDETQSYSMAVGKAFIDTYKEVNPNDEVIHIDLYKENIP
QIDADVFSGWGKLQSGKGFEELTAEEKAKVGRLAELSDQFVAADKYVFVT
PMWNFSFPPVMKAYIDSVAVAGKTFKYTEGSVGLLTDKKALHIQASGGIF
SEGPAAEMEMGHRYLQAIMNFFGVPSFEGLFVEGQNAMPDKAQEIKEKAI
ARAKDLAHTF
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 chain6jxs Chain B Residue 301 [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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PDB6jxs Structural and biochemical characterization of an extremely thermostable FMN-dependent NADH-indigo reductase from Bacillus smithii.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H10 S17 Y18 S19 P101 M102 W103 N104 A146 G148 N187
Binding residue
(residue number reindexed from 1)		H10 S17 Y18 S19 P101 M102 W103 N104 A145 G147 N186
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016652 oxidoreductase activity, acting on NAD(P)H as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6jxs, PDBe:6jxs, PDBj:6jxs
PDBsum6jxs
PubMed32861785
UniProtG9QLG5

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