Structure of PDB 5e51 Chain A Binding Site BS01

Receptor Information

>5e51 Chain A (length=190) Species: 83331 (Mycobacterium tuberculosis CDC1551)

VSPANGAVVGVAHPVVVTDRRAVERSIRISTPHNTTGHFEWNVVRWVPHR
YWPPHTRVSVGVQELTEGFETGDALIGVASISAHTFTVSRNGEVLRTMPA
SLGKPSRPTPIGSFHAMSKERTVVMDSRTIGIPLNSSDGYLLTAHYAVRV
TWSGVYVHANVSHGCINLSPDNAAWYFDAVTVGDPIEVVG

Ligand information

• Ligand ID: 5KO
• InChI: InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
• InChIKey: HSJKGGMUJITCBW-SCSAIBSYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(CC=O)O
  OpenEye OEToolkits 1.9.2: C[C@H](CC=O)O
  CACTVS 3.385: C[C@@H](O)CC=O
  CACTVS 3.385: C[CH](O)CC=O
  ACDLabs 12.01: O=CCC(C)O
• Formula: C4 H8 O2
• Name: (3R)-3-hydroxybutanal;
  Faropenem adduct
• ZINC: ZINC000001683663
• PDB chain: 5e51 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5e51 Non-classical transpeptidases yield insight into new antibacterials.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): M175 Y190 Y206 H208 H224 C226
• Binding residue (residue number reindexed from 1): M125 Y140 Y156 H158 H163 C165
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.2.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016746 acyltransferase activity
• 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:0005576 extracellular region
• GO:0042597 periplasmic space

External links

• PDB: RCSB:5e51, PDBe:5e51, PDBj:5e51
• PDBsum: 5e51
• PubMed: 27820797
• UniProt: O53638|LDT1_MYCTU L,D-transpeptidase 1 (Gene Name=ldtA)