Structure of PDB 8oqp Chain C Binding Site BS01

Receptor Information
>8oqp Chain C (length=402) 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
ILDHDEHMRPDTTKEGLAKLKPAFEGLAALGGFDDVALQKYHWVEKINHV
HTGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLT
GPTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVN
GGAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIE
RV
Ligand information
Ligand IDVXZ
InChIInChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyMJNYPLCGWXFYPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1C(O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)O)C(=O)O)N
FormulaC7 H7 N O5 S
Name2-azanyl-5-sulfo-benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqp Chain C Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oqp Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		E9 K189 T281 R283
Binding residue
(residue number reindexed from 1)		E8 K188 T280 R282
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:8oqp, PDBe:8oqp, PDBj:8oqp
PDBsum8oqp
PubMed39012716
UniProtO53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)

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