Structure of PDB 8a1n Chain A Binding Site BS01

Receptor Information
>8a1n 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 IDKUS
InChIInChI=1S/C10H8ClNO2/c11-8-3-5-9(6-4-8)12-10(14)2-1-7-13/h1-7H,(H,12,14)/b2-1-
InChIKeyYTEPRIVNANIKQZ-UPHRSURJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(NC(=O)\C=C/C=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)/C=C\C=O)Cl
CACTVS 3.385Clc1ccc(NC(=O)C=CC=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C=CC=O)Cl
FormulaC10 H8 Cl N O2
Name(Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide;
N1-(4-chlorophenyl)-2-butenediamide (reacted form of)
ChEMBL
DrugBank
ZINC
PDB chain8a1n Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a1n High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M303 Y318 T320 G332 H352 C354
Binding residue
(residue number reindexed from 1)		M246 Y261 T263 G275 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a1n, PDBe:8a1n, PDBj:8a1n
PDBsum8a1n
PubMed37416715
UniProtI6Y9J2|LDT2_MYCTU L,D-transpeptidase 2 (Gene Name=ldtB)

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