Structure of PDB 8a1k Chain A Binding Site BS01

Receptor Information
>8a1k Chain A (length=350) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSP
DGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVM
PGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNRE
VRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATA
DDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSST
YGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNV
SPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDGLGDWNIPWDQWRAGNAK
Ligand information
Ligand IDKT6
InChIInChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14)
InChIKeyQAWZKMJXXMSMKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO
CACTVS 3.385OCCNC(=O)c1cc(Cl)c(Cl)cc1S
FormulaC9 H9 Cl2 N O2 S
Name4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide;
5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of)
ChEMBL
DrugBank
ZINC
PDB chain8a1k Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8a1k High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M303 Y318 G332 F334 H336 W340 H352 C354
Binding residue
(residue number reindexed from 1)		M246 Y261 G275 F277 H279 W283 H295 C297
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8a1k, PDBe:8a1k, PDBj:8a1k
PDBsum8a1k
PubMed37416715
UniProtI6Y9J2|LDT2_MYCTU L,D-transpeptidase 2 (Gene Name=ldtB)

[Back to BioLiP]