Structure of PDB 8oqo Chain C Binding Site BS01

Receptor Information
>8oqo Chain C (length=398) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENLI
SDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVNT
AAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQSI
GADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGLL
ILDHDEHMRPDTTKEGLAKLKPAFELGGFDDVALQKYHWVEKINHVHTGG
NSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPTP
ATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGAI
AMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV
Ligand information
Ligand IDVXH
InChIInChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChIKeyDVECLMOWYVDJRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1cccnc1
FormulaC5 H5 N O3 S
Namepyridine-3-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqo Chain C Residue 505 [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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PDB8oqo Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T158 V245 E246 K247
Binding residue
(residue number reindexed from 1)		T157 V240 E241 K242
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8oqo, PDBe:8oqo, PDBj:8oqo
PDBsum8oqo
PubMed39012716
UniProtO53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)

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