MolNFT v1 · #102529 · protein
Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1, 3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl) METHOXY]IMINO}-N-{(2S)-1-hydroxy-3-methyl-3-[(SULFOOXY)AMINO]BUTAN-2- YL}ETHANAMIDE)
4OOM · Cell division protein ftsi [peptidoglycan synthetase]: “Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1…”. X-ray diffraction, 1 ligand (2U3), 3 pockets (best druggability 0.62). MolNFT v1 #102529 on GenesisL1…
- PDB
- 4OOM
- Type
- protein
- Length
- 496 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell division protein ftsi [peptidoglycan synthetase]
- EC
- 2.4.1.129
- UniProt
- U6AVY0
- Ligands
- 2U3
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein ftsi [peptidoglycan synthetase] (EC 2.4.1.129) | protein | 496 | 36% helix, 25% strand | U6AVY0 |
Ligands and binding sites
- 2U3 · (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide · 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 | 396 | 0.62 | 0.77 | 37 | 2U3 |
| 2 | 127 | 0.44 | 0.77 | 22 | empty |
| 3 | 55 | 0.43 | 0.83 | 18 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4OOM · Crystal structure of PBP3 in complex with BAL30072… · 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 U6AVY0
- Elsewhere: RCSB PDB 4OOM · PDBe 4OOM · UniProt U6AVY0
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