Structure of PDB 7f72 Chain A Binding Site BS01

Receptor Information
>7f72 Chain A (length=370) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIEILAEKIARWARARSAEIERDRRLPDELVTRLREAGLLRATMPREVAA
PELAPGRALRCAEAVARGDASAGWCVSIAITSALLVAYLPARSREEMFGG
GRGVAAGVWAPRGTARSVDGGVVVSGRWPFCSGINHADIMFAGCFVDDRQ
VPSVVALNKDELQVLDTWHTLGLRGTGSHDCVADDVFVPADRVFSVFDGP
IVDRPLYRFPVFGFFALSIGAAALGNARAAIDDLVELAGGKKGLGTTRTL
AERSATQAAAATAESALGAARALFYEVIEAAWQVSHDAEAVPVTMRNRLR
LAATHAVRTSADVVRSMYDLAGGTAIYDNAPLQRRFRDAFTATAHFQVNE
ASRELPGRVLLDQPADVSML
Ligand information
Ligand ID1JA
InChIInChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
InChIKeyAEOCXXJPGCBFJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(ccn1)C(S)=N
OpenEye OEToolkits 2.0.7CCc1cc(ccn1)C(=N)S
FormulaC8 H10 N2 S
Name2-ethylpyridine-4-carboximidothioic acid
ChEMBLCHEMBL1441
DrugBankDB00609
ZINCZINC000003872520
PDB chain7f72 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f72 Omics analysis of Mycobacterium tuberculosis isolates uncovers Rv3094c, an ethionamide metabolism-associated gene.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		W115 P158 F218 F352 M375
Binding residue
(residue number reindexed from 1)		W109 P152 F212 F346 M369
Annotation score1
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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Cellular Component
External links
PDB RCSB:7f72, PDBe:7f72, PDBj:7f72
PDBsum7f72
PubMed36750726
UniProtO05773

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