Structure of PDB 8a1m Chain B Binding Site BS01

Receptor Information
>8a1m Chain B (length=351) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLS
PDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYV
MPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNR
EVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIAT
ADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSS
TYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLN
VSPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDGLGDWNIPWDQWRAGNA
K
Ligand information
Ligand IDKUL
InChIInChI=1S/C11H10FNO4S/c1-18(16,17)7-2-3-8(12)9(6-7)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3
InChIKeyRISNMQBAJMCDFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)N2C(=O)CCC2=O)F
CACTVS 3.385C[S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O
FormulaC11 H10 F N O4 S
Name1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione;
1-(2-Fluoro-5-methylsulfonylphenyl)pyrrole-2,5-dione (reacted form of)
ChEMBL
DrugBank
ZINC
PDB chain8a1m Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a1m High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M303 Y318 G332 V333 H352 G353 C354
Binding residue
(residue number reindexed from 1)		M247 Y262 G276 V277 H296 G297 C298
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
GO:0071972 peptidoglycan L,D-transpeptidase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0018104 peptidoglycan-protein cross-linking
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a1m, PDBe:8a1m, PDBj:8a1m
PDBsum8a1m
PubMed37416715
UniProtI6Y9J2|LDT2_MYCTU L,D-transpeptidase 2 (Gene Name=ldtB)

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