MolNFT v1 · #81011 · protein
Crystal strucuture of acinetobacter baumanni PBP1A in complex with mc- 1
3UE1 · Penicillin-binding protein 1A: “Crystal strucuture of acinetobacter baumanni PBP1A in complex with mc- 1”. X-ray diffraction, 1 ligand (UE1), 17 pockets (best druggability 0.73). MolNFT v1 #81011 on GenesisL1: 3D structure, binding…
- PDB
- 3UE1
- Type
- protein
- Length
- 1,204 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin-binding protein 1A
- UniProt
- G1C794
- Ligands
- UE1
- Pockets
- 17 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin-binding protein 1A | protein | 604 | 37% helix, 20% strand | G1C794 |
| B | Penicillin-binding protein 1A | protein | 600 | 37% helix, 19% strand | G1C794 |
Ligands and binding sites
- UE1 · (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 341 | 0.73 | 0.85 | 41 | empty |
| 2 | 407 | 0.73 | 0.83 | 42 | empty |
| 3 | 262 | 0.51 | 0.75 | 35 | UE1 |
| 4 | 284 | 0.51 | 0.74 | 43 | empty |
| 5 | 242 | 0.50 | 0.75 | 34 | UE1 |
Interfaces
1 interface between chains.
- A–B · 2486 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3UE1 · Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1 · 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 3UE1 · PDBe 3UE1 · UniProt G1C794
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