Research workbench
Crystal structure of pseudomonas aeruginosa PBP3 in complex with temocillin
Analyse Crystal structure of pseudomonas aeruginosa PBP3 in complex with temocillin in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UN1
- Type
- protein
- Length
- 502 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptidoglycan D,D-transpeptidase ftsi
- EC
- 3.4.16.4
- UniProt
- Q51504
- Ligands
- TJ7
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptidoglycan D,D-transpeptidase ftsi (EC 3.4.16.4) | protein | 502 | 35% helix, 26% strand | Q51504 |
Ligands and binding sites
- TJ7 · (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl) acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 358 | 0.63 | 0.79 | 36 | TJ7 |
| 2 | 77 | 0.48 | 0.83 | 19 | empty |
| 3 | 107 | 0.43 | 0.77 | 20 | empty |
| 4 | 73 | 0.35 | 0.76 | 15 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6UN1 · Crystal structure of Pseudomonas aeruginosa PBP3 in complex with temocillin · the same entry in another collection · 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 Q51504
- Elsewhere: RCSB PDB 6UN1 · PDBe 6UN1 · UniProt Q51504
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