Research workbench
Critical role of water molecules for proton translocation of the membrane-bound transhydrogenase
Analyse Critical role of water molecules for proton translocation of the membrane-bound… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5UNI
- Type
- protein
- Length
- 355 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD(P) transhydrogenase subunit alpha 2; NAD(P) transhydrogenase subunit beta
- EC
- 1.6.1.2
- UniProt
- Q72GR9, Q72GS0
- Ligands
- BEN
- Pockets
- 5 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD(P) transhydrogenase subunit alpha 2 (EC 1.6.1.2) | protein | 94 | 80% helix, 0% strand | Q72GR9 |
| B | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 261 | 80% helix, 0% strand | Q72GS0 |
Ligands and binding sites
- BEN · Benzamidine · ligand · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains A, B
- 1PE · Pentaethylene glycol · additive · 4 copies · chains A, B
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 150 | 0.47 | 0.76 | 19 | 1PE |
| 2 | 126 | 0.42 | 0.75 | 19 | BEN |
| 3 | 115 | 0.42 | 0.75 | 18 | PEG |
| 4 | 72 | 0.41 | 0.79 | 14 | 1PE |
| 5 | 82 | 0.39 | 0.77 | 21 | BEN |
Interfaces
1 interface between chains.
- A–B · 3692 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 5UNI · Critical role of water molecules for proton translocation of the membrane-bound… · 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 Q72GR9
- Every structure of UniProt Q72GS0
- Elsewhere: RCSB PDB 5UNI · PDBe 5UNI · UniProt Q72GR9 · UniProt Q72GS0
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