MolNFT v1 · #69533 · protein
Crystal structure of arsenical resistance operon trans-acting repressor from bacteroides vulgatus atcc 8482
3KTB: “Crystal structure of arsenical resistance operon trans-acting repressor from bacteroides vulgatus atcc 8482”. X-ray diffraction, 1 ligand (CA), 6 pockets (best druggability 0.70). MolNFT v1 #69533 on GenesisL1: 3D structure, binding…
- PDB
- 3KTB
- Type
- protein
- Length
- 416 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arsenical resistance operon trans-acting repressor
- UniProt
- A6L7X2
- Ligands
- CA
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arsenical resistance operon trans-acting repressor | protein | 106 | 36% helix, 16% strand | A6L7X2 |
| B | Arsenical resistance operon trans-acting repressor | protein | 102 | 41% helix, 18% strand | A6L7X2 |
| C, D | Arsenical resistance operon trans-acting repressor | protein | 104 | 38% helix, 17% strand | A6L7X2 |
Ligands and binding sites
- CA · Calcium ion · metal · chains D
- GOL · Glycerol · additive · 3 copies · chains A, C, B, D
- ACY · Acetic acid · additive · 2 copies · chains B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 596 | 0.70 | 0.79 | 70 | empty |
| 2 | 106 | 0.49 | 0.81 | 19 | empty |
| 3 | 189 | 0.49 | 0.76 | 27 | empty |
| 4 | 101 | 0.38 | 0.75 | 15 | empty |
| 5 | 110 | 0.37 | 0.74 | 18 | ACY, GOL |
Interfaces
5 interfaces between chains.
- C–D · 544 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 434 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 216 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 185 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 17 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified, 6 disulfide (engineered, disulfide).
Compared structures
- 3KTB · Crystal Structure of Arsenical Resistance Operon Trans-acting Repressor from Bacteroides… · 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 A6L7X2
- Elsewhere: RCSB PDB 3KTB · PDBe 3KTB · UniProt A6L7X2
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