MolNFT v1 · #15186 · protein
Structure of methicillin acyl-penicillin binding protein 2A from methicillin resistant staphylococcus aureus strain 27R at 2.60 a resolution.
1MWU · Penicillin-binding protein 2A: “Structure of methicillin acyl-penicillin binding protein 2A from methicillin resistant staphylococcus aureus…”. X-ray diffraction, 3 ligands (7EP, CD, CL), 15 pockets (best druggability 0.78). MolNFT…
- PDB
- 1MWU
- Type
- protein
- Length
- 1,241 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin-binding protein 2A
- UniProt
- Q93IC2
- Ligands
- 7EP, CD, CL
- Pockets
- 15 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin-binding protein 2A | protein | 632 | 33% helix, 25% strand | Q93IC2 |
| B | Penicillin-binding protein 2A | protein | 609 | 34% helix, 25% strand | Q93IC2 |
Ligands and binding sites
- 7EP · (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 5 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 | 961 | 0.78 | 0.80 | 119 | CD, CL |
| 2 | 298 | 0.60 | 0.78 | 38 | empty |
| 3 | 321 | 0.58 | 0.77 | 36 | empty |
| 4 | 309 | 0.57 | 0.76 | 35 | empty |
| 5 | 199 | 0.56 | 0.80 | 29 | 7EP |
Interfaces
1 interface between chains.
- A–B · 1540 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1MWU · Structure of methicillin 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 Q93IC2
- Elsewhere: RCSB PDB 1MWU · PDBe 1MWU · UniProt Q93IC2
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