Structure of PDB 7f74 Chain B Binding Site BS02

Receptor Information
>7f74 Chain B (length=371) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEIEILAEKIARWARARSAEIERDRRLPDELVTRLREAGLLRATMPREVA
APELAPGRALRCAEAVARGDASAGWCVSIAITSALLVAYLPARSREEMFG
GGRGVAAGVWAPRGTARSVDGGVVVSGRWPFCSGINHADIMFAGCFVDDR
QVPSVVALNKDELQVLDTWHTLGLRGTGSHDCVADDVFVPADRVFSVFDG
PIVDRPLYRFPVFGFFALSIGAAALGNARAAIDDLVELAGGKKGLGSTRT
LAERSATQAAAATAESALGAARALFYEVIEAAWQVSHDAEAVPVTMRNRL
RLAATHAVRTSADVVRSMYDLAGGTAIYDNAPLQRRFRDAFTATAHFQVN
EASRELPGRVLLDQPADVSML
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 chain7f74 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f74 Omics analysis of Mycobacterium tuberculosis isolates uncovers Rv3094c, an ethionamide metabolism-associated gene.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W80 G113 V114 W115 R118 F136 S138 W174 H351 F352
Binding residue
(residue number reindexed from 1)		W75 G108 V109 W110 R113 F131 S133 W169 H346 F347
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological 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:7f74, PDBe:7f74, PDBj:7f74
PDBsum7f74
PubMed36750726
UniProtO05773

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