MolNFT v1 · #95818 · protein
Crystal structure of thermus thermophilus transhydrogenase heterotrimeric complex of the ALPHA1 subunit dimer with the NADP binding domain (domain III) of the beta subunit in P2(1)
4J1T · NAD/NADP transhydrogenase alpha subunit 1: “Crystal structure of thermus thermophilus transhydrogenase heterotrimeric complex of the ALPHA1 subunit dimer…”. X-ray diffraction, 2 ligands (NAD, NAP), 19 pockets (best druggability…
- PDB
- 4J1T
- Type
- protein
- Length
- 1,835 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD/NADP transhydrogenase alpha subunit 1; NAD(P) transhydrogenase subunit beta
- EC
- 1.6.1.2
- UniProt
- Q72GR8, Q72GS0
- Ligands
- NAD, NAP
- Pockets
- 19 · best druggability 0.83
Structure
x-ray diffraction · 5 distinct chains · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD/NADP transhydrogenase alpha subunit 1 (EC 1.6.1.2) | protein | 369 | 39% helix, 19% strand | Q72GR8 |
| B | NAD/NADP transhydrogenase alpha subunit 1 (EC 1.6.1.2) | protein | 367 | 41% helix, 20% strand | Q72GR8 |
| C, F | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 177 | 43% helix, 16% strand | Q72GS0 |
| D | NAD/NADP transhydrogenase alpha subunit 1 (EC 1.6.1.2) | protein | 372 | 38% helix, 19% strand | Q72GR8 |
| E | NAD/NADP transhydrogenase alpha subunit 1 (EC 1.6.1.2) | protein | 373 | 38% helix, 18% strand | Q72GR8 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains B, E
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, C, D, F
- GOL · Glycerol · additive · 4 copies · chains A, B, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.83 | 0.84 | 109 | NAP |
| 2 | 869 | 0.75 | 0.79 | 78 | NAD |
| 3 | 494 | 0.75 | 0.83 | 57 | NAP |
| 4 | 644 | 0.75 | 0.81 | 67 | empty |
| 5 | 733 | 0.73 | 0.79 | 69 | NAD |
Interfaces
7 interfaces between chains.
- A–B · 1927 Ų buried · 20 hydrogen bonds · protein-protein
- D–E · 1903 Ų buried · 23 hydrogen bonds · protein-protein
- D–F · 703 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 699 Ų buried · 6 hydrogen bonds · protein-protein
- E–F · 464 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4J1T · Crystal structure of Thermus thermophilus transhydrogenase heterotrimeric complex of the… · 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 Q72GR8
- Every structure of UniProt Q72GS0
- Elsewhere: RCSB PDB 4J1T · PDBe 4J1T · UniProt Q72GR8 · UniProt Q72GS0
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