Structure of PDB 7awv Chain B Binding Site BS01

Receptor Information
>7awv Chain B (length=205) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLLHIDSSISGPASVSRPLTARAAANWKAAHPDGTVTYRDLGASPLPHIN
TASALAGVTPAAERRPEQSAAWAVSELVVEEVREATTIILGLPLYNYGPP
SSVKAWVDYLIAPGLSLDAHTRAPLLGRRELLVLATRGGGFGPGTPREGW
DHAQPWLPHGLAMTGLEPEFITTELTLAPVTPGMEHLVPLAKESRAAAER
AIDQR
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 chain7awv 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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PDB7awv Identification of molecular basis that underlie enzymatic specificity of AzoRo from Rhodococcus opacus 1CP: A potential NADH:quinone oxidoreductase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S10 S12 S16 V17 S18 P95 L96 Y97 N98 Y99 T138 G140 F143 T178
Binding residue
(residue number reindexed from 1)		S8 S10 S14 V15 S16 P93 L94 Y95 N96 Y97 T136 G138 F141 T176
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:7awv, PDBe:7awv, PDBj:7awv
PDBsum7awv
PubMed35051387
UniProtA0A1B1KJ01

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