MolNFT v1 · #81010 · protein
Crystal structure of acinetobacter baumannii PBP1A in complex with aztreonam
3UE0 · Penicillin-binding protein 1A: “Crystal structure of acinetobacter baumannii PBP1A in complex with aztreonam”. X-ray diffraction, 1 ligand (AZR), 12 pockets (best druggability 0.74). MolNFT v1 #81010 on GenesisL1: 3D structure…
- PDB
- 3UE0
- Type
- protein
- Length
- 1,193 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin-binding protein 1A
- UniProt
- G1C794
- Ligands
- AZR
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin-binding protein 1A | protein | 598 | 36% helix, 20% strand | G1C794 |
| B | Penicillin-binding protein 1A | protein | 595 | 36% helix, 20% strand | G1C794 |
Ligands and binding sites
- AZR · 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S, 3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 798 | 0.74 | 0.79 | 104 | empty |
| 2 | 527 | 0.73 | 0.81 | 64 | empty |
| 3 | 224 | 0.52 | 0.76 | 35 | AZR |
| 4 | 275 | 0.52 | 0.75 | 37 | AZR |
| 5 | 82 | 0.39 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2521 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 disulfide (covalent ligand, disulfide).
Compared structures
- 3UE0 · Crystal structure of Acinetobacter baumannii PBP1a in complex with Aztreonam · 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 G1C794
- Elsewhere: RCSB PDB 3UE0 · PDBe 3UE0 · UniProt G1C794
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