MolNFT v1 · #101584 · protein
2.22 ångström resolution crystal structure of a putative acyltransferase from salmonella enterica
4NVR: “2.22 ångström resolution crystal structure of a putative acyltransferase from salmonella enterica”. X-ray diffraction, 2 ligands (CA, CL), 6 pockets (best druggability 0.74). MolNFT v1 #101584 on GenesisL1: 3D structure, binding…
- PDB
- 4NVR
- Type
- protein
- Length
- 1,206 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative acyltransferase
- UniProt
- Q8ZRI7
- Ligands
- CA, CL
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative acyltransferase | protein | 302 | 44% helix, 19% strand | Q8ZRI7 |
| C, D | Putative acyltransferase | protein | 301 | 46% helix, 19% strand | Q8ZRI7 |
Ligands and binding sites
- CA · Calcium ion · metal · 5 copies · chains A, B, C, D
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.74 | 0.77 | 103 | CA |
| 2 | 292 | 0.70 | 0.84 | 34 | CL |
| 3 | 284 | 0.68 | 0.83 | 30 | CL |
| 4 | 465 | 0.67 | 0.79 | 40 | empty |
| 5 | 149 | 0.54 | 0.81 | 28 | empty |
Interfaces
4 interfaces between chains.
- B–D · 1041 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 1017 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 303 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 237 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 24 modified (engineered).
Compared structures
- 4NVR · 2.22 Angstrom Resolution Crystal Structure of a Putative Acyltransferase from Salmonella… · 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 Q8ZRI7
- Elsewhere: RCSB PDB 4NVR · PDBe 4NVR · UniProt Q8ZRI7
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