MolNFT v1 · #88114 · protein
Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (faba) from pseudomonas aeruginosa in complex with N-(4- chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
4CL6 · 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase: “Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (faba) from pseudomonas aeruginosa in…”. X-ray diffraction, 1 ligand (7SB), 15 pockets (best druggability…
- PDB
- 4CL6
- Type
- protein
- Length
- 849 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
- EC
- 4.2.1.59, 5.3.3.14, 4.2.1.60
- UniProt
- O33877
- Ligands
- 7SB
- Pockets
- 15 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 19% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.59, 5.3.3.14, 4.2.1.60) | protein | 168 | 18% helix, 36% strand | O33877 |
| B, D, E | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.59, 5.3.3.14, 4.2.1.60) | protein | 170 | 20% helix, 36% strand | O33877 |
| C | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.59, 5.3.3.14, 4.2.1.60) | protein | 171 | 18% helix, 36% strand | O33877 |
Ligands and binding sites
- 7SB · N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 130 | 0.81 | 0.98 | 29 | 7SB |
| 2 | 121 | 0.80 | 0.98 | 30 | 7SB |
| 3 | 122 | 0.80 | 0.98 | 28 | 7SB |
| 4 | 127 | 0.79 | 0.97 | 28 | 7SB |
| 5 | 153 | 0.63 | 0.86 | 23 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1705 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1701 Ų buried · 27 hydrogen bonds · protein-protein
- B–D · 783 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 34 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 20 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4CL6 · Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from… · the same entry in another collection · chain E against E, TM-score 1.00
- O33877 · AlphaFold monomer V2.0 prediction for 3-hydroxydecanoyl-[acyl- carrier-protein]… · a predicted model of the same protein · chain A 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 O33877
- Elsewhere: RCSB PDB 4CL6 · PDBe 4CL6 · UniProt O33877
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