MolNFT v1 · #100026 · protein
Reverse polarity of binding pocket suggests different function of a mop superfamily transporter from pyrococcus furiosus VC1 (DSM3638)
4MLB · PF0708: “Reverse polarity of binding pocket suggests different function of a mop superfamily transporter from…”. X-ray diffraction, 2 ligands (CXE, CL), 20 pockets (best druggability 0.87). MolNFT v1 #100026 on GenesisL1: 3D…
- PDB
- 4MLB
- Type
- protein
- Length
- 1,811 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PF0708
- UniProt
- Q8U2X0
- Ligands
- CXE, CL
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 85% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | PF0708 | protein | 453 | 86% helix, 0% strand | Q8U2X0 |
| B | PF0708 | protein | 454 | 85% helix, 0% strand | Q8U2X0 |
| C, D | PF0708 | protein | 452 | 85% helix, 0% strand | Q8U2X0 |
Ligands and binding sites
- CXE · Pentaethylene glycol monodecyl ether · ligand · 53 copies · chains A, B, D, C
- 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
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1139 | 0.87 | 0.88 | 107 | CXE |
| 2 | 1028 | 0.87 | 0.88 | 88 | CXE |
| 3 | 1179 | 0.85 | 0.86 | 87 | empty |
| 4 | 1020 | 0.85 | 0.85 | 71 | empty |
| 5 | 951 | 0.81 | 0.82 | 94 | CXE, CL |
Interfaces
5 interfaces between chains.
- B–C · 1375 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1203 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 849 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 308 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 65 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4MLB · Reverse polarity of binding pocket suggests different function of a MOP superfamily… · 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 Q8U2X0
- Elsewhere: RCSB PDB 4MLB · PDBe 4MLB · UniProt Q8U2X0
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