MolNFT v1 · #102042 · protein
Mechanism of transhydrogenase coupling proton translocation and hydride transfer
4O9U · NAD(P) transhydrogenase subunit alpha 2: “Mechanism of transhydrogenase coupling proton translocation and hydride transfer”. X-ray diffraction, 2 ligands (NAP, NAD), 20 pockets (best druggability 0.81). MolNFT v1 #102042 on…
- PDB
- 4O9U
- Type
- protein
- Length
- 1,802 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD(P) transhydrogenase subunit alpha 2; NAD(P) transhydrogenase subunit beta; NAD/NADP…
- EC
- 1.6.1.2
- UniProt
- Q72GR9, Q72GS0, Q72GR8
- Ligands
- NAP, NAD
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 6 distinct chains · 49% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD(P) transhydrogenase subunit alpha 2 (EC 1.6.1.2) | protein | 94 | 73% helix, 0% strand | Q72GR9 |
| B | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 440 | 58% helix, 6% strand | Q72GS0 |
| C | NAD(P) transhydrogenase subunit alpha 2 (EC 1.6.1.2) | protein | 90 | 81% helix, 0% strand | Q72GR9 |
| D | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 437 | 60% helix, 7% strand | Q72GS0 |
| E | NAD/NADP transhydrogenase alpha subunit 1 | protein | 372 | 31% helix, 18% strand | Q72GR8 |
| F | NAD/NADP transhydrogenase alpha subunit 1 | protein | 369 | 31% helix, 17% strand | Q72GR8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains B, E, D
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains E, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 921 | 0.81 | 0.83 | 81 | empty |
| 2 | 554 | 0.76 | 0.83 | 59 | NAD |
| 3 | 420 | 0.74 | 0.84 | 54 | NAP |
| 4 | 674 | 0.74 | 0.80 | 71 | NAD |
| 5 | 326 | 0.72 | 0.85 | 42 | NAP |
Interfaces
11 interfaces between chains.
- C–D · 3974 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 3688 Ų buried · 23 hydrogen bonds · protein-protein
- E–F · 1924 Ų buried · 17 hydrogen bonds · protein-protein
- B–E · 854 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 584 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4O9U · Mechanism of transhydrogenase coupling proton translocation and hydride transfer · 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
- Every structure of UniProt Q72GR8
- Elsewhere: RCSB PDB 4O9U · PDBe 4O9U · UniProt Q72GR9 · UniProt Q72GS0 · UniProt Q72GR8
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