MolNFT v1 · #80525 · protein
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (FABG)(F187A) from vibrio cholerae
3TZH · 3-oxoacyl-[acyl-carrier protein] reductase: “Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (FABG)(F187A) from vibrio cholerae”. X-ray diffraction, 2 ligands (UNX, SO4), 9 pockets (best druggability 0.77). MolNFT…
- PDB
- 3TZH
- Type
- protein
- Length
- 1,484 residues
- Chains
- 6
- 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
- C3NP04
- Ligands
- UNX, SO4
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E, F | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 247 | 53% helix, 16% strand | C3NP04 |
| C, D | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 248 | 52% helix, 16% strand | C3NP04 |
Ligands and binding sites
- UNX · Unknown atom or ion · ion · 47 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 19 copies · chains A, B, C, D, E, F
- GOL · Glycerol · additive · 7 copies · chains A, B, E, C, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 693 | 0.77 | 0.82 | 75 | UNX, GOL |
| 2 | 719 | 0.77 | 0.82 | 75 | UNX, SO4 |
| 3 | 384 | 0.69 | 0.81 | 46 | UNX |
| 4 | 563 | 0.67 | 0.77 | 45 | UNX, GOL |
| 5 | 362 | 0.67 | 0.81 | 44 | UNX, GOL |
Interfaces
5 interfaces between chains.
- A–F · 1797 Ų buried · 19 hydrogen bonds · protein-protein
- B–E · 1792 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1791 Ų buried · 19 hydrogen bonds · protein-protein
- B–F · 515 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 514 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3TZH · Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (FabG)(F187A) from… · 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 C3NP04
- Elsewhere: RCSB PDB 3TZH · PDBe 3TZH · UniProt C3NP04
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