MolNFT v1 · #117213 · protein
Crystal structure of mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T208
5E1G: “Crystal structure of mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T208”. X-ray diffraction, 1 ligand (T8G), 6 pockets (best druggability 0.54). MolNFT v1 #117213 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5E1G
- Type
- protein
- Length
- 700 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- L,D-transpeptidase 2
- EC
- 2.3.2.-
- UniProt
- I6Y9J2
- Ligands
- T8G
- Pockets
- 6 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | L,D-transpeptidase 2 (EC 2.3.2.-) | protein | 351 | 9% helix, 44% strand | I6Y9J2 |
| B | L,D-transpeptidase 2 (EC 2.3.2.-) | protein | 349 | 9% helix, 43% strand | I6Y9J2 |
Ligands and binding sites
- T8G · (2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 196 | 0.54 | 0.78 | 29 | T8G |
| 2 | 96 | 0.48 | 0.82 | 20 | empty |
| 3 | 81 | 0.43 | 0.80 | 19 | empty |
| 4 | 115 | 0.42 | 0.77 | 21 | empty |
| 5 | 75 | 0.37 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 503 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5E1G · Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug… · the same entry in another collection · chain A against A, TM-score 1.00
- I6Y9J2 · AlphaFold monomer V2.0 prediction for L,D-transpeptidase 2 (I6Y9J2) · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt I6Y9J2
- Elsewhere: RCSB PDB 5E1G · PDBe 5E1G · UniProt I6Y9J2
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