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The crystal structure of a putative aminohydrolase from methicillin resistant staphylococcus aureus
Analyse The crystal structure of a putative aminohydrolase from methicillin resistant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EWT
- Type
- protein
- Length
- 1,542 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptidase, M20/M25/M40 family
- EC
- 3.5.1.14
- UniProt
- Q5HJR7
- Ligands
- PE7, MN
- Pockets
- 8 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Peptidase, M20/M25/M40 family (EC 3.5.1.14) | protein | 389 | 35% helix, 26% strand | Q5HJR7 |
| B | Peptidase, M20/M25/M40 family (EC 3.5.1.14) | protein | 375 | 37% helix, 27% strand | Q5HJR7 |
Ligands and binding sites
- PE7 · 1-deoxy-1-thio-heptaethylene glycol · ligand · 3 copies · chains A, D, C, B
- MN · Manganese (II) ion · metal · 8 copies · chains A, C, D, B
- PEG · Di(hydroxyethyl)ether · additive · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 649 | 0.69 | 0.77 | 66 | empty |
| 2 | 395 | 0.61 | 0.77 | 40 | empty |
| 3 | 332 | 0.61 | 0.78 | 37 | MN |
| 4 | 247 | 0.59 | 0.79 | 40 | MN |
| 5 | 187 | 0.55 | 0.79 | 28 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1578 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 1363 Ų buried · 18 hydrogen bonds · protein-protein
- C–B · 1229 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1197 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 866 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4EWT · The crystal structure of a putative aminohydrolase 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 Q5HJR7
- Elsewhere: RCSB PDB 4EWT · PDBe 4EWT · UniProt Q5HJR7
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