Structure of PDB 8oqs Chain D Binding Site BS01

Receptor Information
>8oqs 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 IDVWZ
InChIInChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
InChIKeyXDTYUYVIGLIFCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)O
FormulaC12 H10 O3 S
Name4-phenylbenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqs Chain D Residue 508 [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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PDB8oqs Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		F91 M134 F146 V147 Q149 P296 M299 G392
Binding residue
(residue number reindexed from 1)		F90 M133 F145 V146 Q148 P295 M298 G391
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:8oqs, PDBe:8oqs, PDBj:8oqs
PDBsum8oqs
PubMed39012716
UniProtO53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)

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