MolNFT v1 · #18578 · protein
Crystal structure analysis of the di and diii complex of transhydrogenase with a thio-nicotinamide nucleotide analogue
1PTJ · NAD(P) transhydrogenase subunit alpha part 1: “Crystal structure analysis of the di and diii complex of transhydrogenase with a thio-nicotinamide nucleotide…”. X-ray diffraction, 2 ligands (SND, NAP), 8 pockets (best druggability…
- PDB
- 1PTJ
- Type
- protein
- Length
- 902 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD(P) transhydrogenase subunit alpha part 1; NAD(P) transhydrogenase subunit beta
- EC
- 1.6.1.2
- UniProt
- Q60164, Q59765
- Ligands
- SND, NAP
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD(P) transhydrogenase subunit alpha part 1 (EC 1.6.1.2) | protein | 362 | 36% helix, 19% strand | Q60164 |
| B | NAD(P) transhydrogenase subunit alpha part 1 (EC 1.6.1.2) | protein | 366 | 35% helix, 19% strand | Q60164 |
| C | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 174 | 28% helix, 12% strand | Q59765 |
Ligands and binding sites
- SND · Thionicotinamide-adenine-dinucleotide · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains B, C
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1127 | 0.78 | 0.80 | 98 | GOL, NAP |
| 2 | 1020 | 0.76 | 0.78 | 87 | SND |
| 3 | 294 | 0.57 | 0.77 | 49 | empty |
| 4 | 178 | 0.45 | 0.74 | 23 | empty |
| 5 | 135 | 0.45 | 0.77 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1782 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 727 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 410 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1PTJ · Crystal structure analysis of the DI and DIII complex of transhydrogenase with a… · 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 Q60164
- Every structure of UniProt Q59765
- Elsewhere: RCSB PDB 1PTJ · PDBe 1PTJ · UniProt Q60164 · UniProt Q59765
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