Structure of PDB 8opu Chain C Binding Site BS01

Receptor Information
>8opu Chain C (length=399) 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
ILDHDEHMRPDTTKEGLAKLKPALAALGGFDDVALQKYHWVEKINHVHTG
GNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTGPT
PATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNGGA
IAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIERV
Ligand information
Ligand ID08D
InChIInChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
InChIKeyJLKIGFTWXXRPMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N
ACDLabs 12.01O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
FormulaC10 H11 N3 O3 S
NameSulfamethoxazole;
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;
SMX;
SMZ
ChEMBLCHEMBL443
DrugBankDB01015
ZINCZINC000000089763
PDB chain8opu Chain C Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8opu Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		F91 M127 F146 M299 G392
Binding residue
(residue number reindexed from 1)		F90 M126 F145 M295 G388
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:8opu, PDBe:8opu, PDBj:8opu
PDBsum8opu
PubMed39012716
UniProtO53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)

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