Research workbench
Structural basis for multidrug recognition and antimicrobial resistance by mtrr, an efflux pump regulator from neisseria gonorrhoeae
Analyse Structural basis for multidrug recognition and antimicrobial resistance by… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VIB
- Type
- protein
- Length
- 782 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mtrr
- UniProt
- C0ITL7
- Ligands
- PO4
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 77% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mtrr | protein | 193 | 79% helix, 1% strand | C0ITL7 |
| B | Mtrr | protein | 194 | 79% helix, 1% strand | C0ITL7 |
| C | Mtrr | protein | 201 | 76% helix, 0% strand | C0ITL7 |
| D | Mtrr | protein | 194 | 76% helix, 0% strand | C0ITL7 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 7 copies · chains A, B, C, D
- CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.84 | 0.92 | 37 | CXS |
| 2 | 304 | 0.79 | 0.90 | 38 | CXS |
| 3 | 314 | 0.79 | 0.89 | 36 | CXS |
| 4 | 262 | 0.77 | 0.89 | 32 | CXS |
| 5 | 99 | 0.38 | 0.76 | 22 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1874 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1815 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 334 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 197 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3VIB · Structural basis for multidrug recognition and antimicrobial resistance by MTRR, an… · 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 C0ITL7
- Elsewhere: RCSB PDB 3VIB · PDBe 3VIB · UniProt C0ITL7
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