MolNFT v1 · #88267 · protein
Crystal structure of PBP2A double clinical mutant N146K-E150K from mrsa
4CPK · Penicillin binding protein 2 prime: “Crystal structure of PBP2A double clinical mutant N146K-E150K from mrsa”. X-ray diffraction, 3 ligands (MUR, CD, CL), 14 pockets (best druggability 0.79). MolNFT v1 #88267 on GenesisL1: 3D…
- PDB
- 4CPK
- Type
- protein
- Length
- 1,273 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin binding protein 2 prime
- UniProt
- A0A0H3JPA5
- Ligands
- MUR, CD, CL
- Pockets
- 14 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin binding protein 2 prime | protein | 637 | 34% helix, 27% strand | A0A0H3JPA5 |
| B | Penicillin binding protein 2 prime | protein | 636 | 34% helix, 27% strand | A0A0H3JPA5 |
Ligands and binding sites
- MUR · beta-muramic acid · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 11 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
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 990 | 0.79 | 0.81 | 104 | CD, CL, MUR |
| 2 | 335 | 0.65 | 0.80 | 47 | empty |
| 3 | 352 | 0.63 | 0.79 | 39 | empty |
| 4 | 257 | 0.56 | 0.77 | 29 | CD |
| 5 | 198 | 0.49 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1450 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4CPK · Crystal structure of PBP2a double clinical mutant N146K-E150K from MRSA · 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 A0A0H3JPA5
- Elsewhere: RCSB PDB 4CPK · PDBe 4CPK · UniProt A0A0H3JPA5
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