MolNFT v1 · #179881 · protein
Crystal structure of pseudomonas aeruginosa PBP3 in complex with wck 4234
7KIT · Peptidoglycan D,D-transpeptidase ftsi: “Crystal structure of pseudomonas aeruginosa PBP3 in complex with wck 4234”. X-ray diffraction, 1 ligand (C8Y), 3 pockets (best druggability 0.55). MolNFT v1 #179881 on GenesisL1: 3D structure…
- PDB
- 7KIT
- Type
- protein
- Length
- 475 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
- G3XD46
- Ligands
- C8Y
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptidoglycan D,D-transpeptidase ftsi (EC 3.4.16.4) | protein | 475 | 38% helix, 26% strand | G3XD46 |
Ligands and binding sites
- C8Y · (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.55 | 0.78 | 38 | empty |
| 2 | 234 | 0.50 | 0.75 | 31 | C8Y |
| 3 | 51 | 0.27 | 0.75 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7KIT · Crystal structure of Pseudomonas aeruginosa PBP3 in complex with WCK 4234 · the same entry in another collection · chain A against A, TM-score 1.00
- G3XD46 · AlphaFold monomer V2.0 prediction for peptidoglycan D,D-transpeptidase ftsi (G3XD46) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 G3XD46
- Elsewhere: RCSB PDB 7KIT · PDBe 7KIT · UniProt G3XD46
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