MolNFT v1 · #16658 · protein
Crystal structure of 3-oxoacyl-(acyl carrier protein) reductase (TM1169) from thermotoga maritima at 2.50 a resolution
1O5I: “Crystal structure of 3-oxoacyl-(acyl carrier protein) reductase (TM1169) from thermotoga maritima at 2.50 a…”. X-ray diffraction, 1 ligand (NAD), 8 pockets (best druggability 0.77). MolNFT v1 #16658 on GenesisL1: 3D structure…
- PDB
- 1O5I
- Type
- protein
- Length
- 936 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-(acyl carrier protein) reductase
- EC
- 1.1.1.100
- UniProt
- Q9X0Q1
- Ligands
- NAD
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 3-oxoacyl-(acyl carrier protein) reductase (EC 1.1.1.100) | protein | 234 | 47% helix, 18% strand | Q9X0Q1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1002 | 0.77 | 0.79 | 88 | empty |
| 2 | 582 | 0.77 | 0.83 | 59 | empty |
| 3 | 622 | 0.76 | 0.82 | 54 | empty |
| 4 | 536 | 0.76 | 0.83 | 50 | NAD |
| 5 | 57 | 0.71 | 0.97 | 17 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1797 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1784 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 1619 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1584 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 485 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1O5I · Crystal structure of 3-oxoacyl-(acyl carrier protein) reductase (TM1169) from Thermotoga… · 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 Q9X0Q1
- Elsewhere: RCSB PDB 1O5I · PDBe 1O5I · UniProt Q9X0Q1
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