Structure of PDB 8oqp Chain D Binding Site BS02

Receptor Information
>8oqp Chain D (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 D Residue 507 [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)		D47 E48 N49 G78 M79 P80
Binding residue
(residue number reindexed from 1)		D46 E47 N48 G77 M78 P79
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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