MolNFT v1 · #82300 · protein
Structural basis for multidrug recognition and antimicrobial resistance by mtrr, an efflux pump regulator from neisseria gonorrhoeae
3VIB: “Structural basis for multidrug recognition and antimicrobial resistance by mtrr, an efflux pump regulator…”. X-ray diffraction, 1 ligand (PO4), 7 pockets (best druggability 0.84). MolNFT v1 #82300 on GenesisL1: 3D structure, binding…
- 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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