MolNFT v1 · #32485 · protein
Complex of the domain I and domain III of escherichia COLI transhydrogenase
2BRU · NAD(P) transhydrogenase subunit alpha: “Complex of the domain I and domain III of escherichia COLI transhydrogenase”. Solution nmr, 2 ligands (NAD, NAP), 9 pockets (best druggability 0.80). MolNFT v1 #32485 on GenesisL1: 3D…
- PDB
- 2BRU
- Type
- protein
- Length
- 897 residues
- Chains
- 3
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD(P) transhydrogenase subunit alpha; NAD(P) transhydrogenase subunit beta
- EC
- 1.6.1.2
- UniProt
- P07001, P07002
- Ligands
- NAD, NAP
- Pockets
- 9 · best druggability 0.80
Structure
solution nmr · 3 distinct chains · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD(P) transhydrogenase subunit alpha (EC 1.6.1.2) | protein | 366 | 40% helix, 19% strand | P07001 |
| B | NAD(P) transhydrogenase subunit alpha (EC 1.6.1.2) | protein | 364 | 36% helix, 18% strand | P07001 |
| C | NAD(P) transhydrogenase subunit beta (EC 1.6.1.2) | protein | 167 | 35% helix, 18% strand | P07002 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains B, C
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1016 | 0.80 | 0.81 | 101 | NAD, NAP |
| 2 | 381 | 0.65 | 0.79 | 54 | empty |
| 3 | 147 | 0.55 | 0.81 | 22 | empty |
| 4 | 246 | 0.53 | 0.76 | 40 | empty |
| 5 | 173 | 0.47 | 0.76 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2041 Ų buried · 34 hydrogen bonds · protein-protein
- B–C · 656 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 405 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2BRU · Complex of the domain I and domain III of Escherichia coli transhydrogenase · the same entry in another collection · chain A against A, TM-score 1.00
- P07001 · AlphaFold monomer V2.0 prediction for NAD(P) transhydrogenase subunit alpha (P07001) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 P07001
- Every structure of UniProt P07002
- Elsewhere: RCSB PDB 2BRU · PDBe 2BRU · UniProt P07001 · UniProt P07002
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