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Crystal structure of enoyl-[acyl-carrier-protein] reductase (NADH) from aquifex aeolicus VF5
Analyse Crystal structure of enoyl-[acyl-carrier-protein] reductase (NADH) from aquifex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2P91
- Type
- protein
- Length
- 967 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- O67505
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 254 | 48% helix, 14% strand | O67505 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 252 | 49% helix, 14% strand | O67505 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 228 | 50% helix, 16% strand | O67505 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 233 | 48% helix, 16% strand | O67505 |
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1124 | 0.85 | 0.86 | 57 | empty |
| 2 | 543 | 0.80 | 0.86 | 48 | empty |
| 3 | 527 | 0.78 | 0.84 | 48 | empty |
| 4 | 314 | 0.56 | 0.75 | 36 | empty |
| 5 | 294 | 0.55 | 0.75 | 33 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1722 Ų buried · 36 hydrogen bonds · protein-protein
- A–C · 1706 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 1406 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1344 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 622 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 2P91 · Crystal structure of Enoyl-[acyl-carrier-protein] reductase (NADH) from Aquifex aeolicus… · the same entry in another collection · chain D against D, TM-score 1.00
- O67505 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · a predicted model of the same protein · chain C against A, TM-score 0.99
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 O67505
- Elsewhere: RCSB PDB 2P91 · PDBe 2P91 · UniProt O67505
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