MolNFT v1 · #15185 · protein
Structure of penicillin G acyl-penicillin binding protein 2A from methicillin resistant staphylococcus aureus strain 27R at 2.45 a resolution.
1MWT · PBP2A: “Structure of penicillin G acyl-penicillin binding protein 2A from methicillin resistant staphylococcus aureus…”. X-ray diffraction, 3 ligands (PNM, CD, CL), 15 pockets (best druggability 0.77). MolNFT v1 #15185 on GenesisL1…
- PDB
- 1MWT
- Type
- protein
- Length
- 1,261 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PBP2A
- EC
- 3.4.16.4
- UniProt
- O54286
- Ligands
- PNM, CD, CL
- Pockets
- 15 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | PBP2A (EC 3.4.16.4) | protein | 635 | 34% helix, 27% strand | O54286 |
| B | PBP2A (EC 3.4.16.4) | protein | 626 | 34% helix, 26% strand | O54286 |
Ligands and binding sites
- PNM · Open form - penicillin G · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 9 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 924 | 0.77 | 0.80 | 96 | CD, CL |
| 2 | 391 | 0.59 | 0.77 | 48 | empty |
| 3 | 257 | 0.59 | 0.79 | 31 | empty |
| 4 | 325 | 0.59 | 0.77 | 37 | empty |
| 5 | 201 | 0.57 | 0.80 | 30 | PNM |
Interfaces
1 interface between chains.
- A–B · 1622 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1MWT · Structure of penicillin G acyl-Penicillin binding protein 2a from methicillin resistant… · 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 O54286
- Elsewhere: RCSB PDB 1MWT · PDBe 1MWT · UniProt O54286
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