MolNFT v1 · #23994 · protein
Crystal structure of enoyl-acp reductase with triclosan at 2.2ANGSTROMS
1UH5: “Crystal structure of enoyl-acp reductase with triclosan at 2.2ANGSTROMS”. X-ray diffraction, 2 ligands (TCL, NAD), 7 pockets (best druggability 0.81). MolNFT v1 #23994 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1UH5
- Type
- protein
- Length
- 574 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acp reductase
- EC
- 1.3.1.9
- UniProt
- Q6LFB9
- Ligands
- TCL, NAD
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acp reductase (EC 1.3.1.9) | protein | 287 | 47% helix, 17% strand | Q6LFB9 |
Ligands and binding sites
- TCL · Triclosan · ligand · 2 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 578 | 0.81 | 0.86 | 48 | TCL, NAD |
| 2 | 556 | 0.80 | 0.86 | 46 | TCL, NAD |
| 3 | 209 | 0.58 | 0.80 | 27 | empty |
| 4 | 196 | 0.57 | 0.80 | 25 | empty |
| 5 | 297 | 0.54 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1633 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 1UH5 · Crystal Structure of Enoyl-ACP Reductase with Triclosan at 2.2angstroms · 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 Q6LFB9
- Elsewhere: RCSB PDB 1UH5 · PDBe 1UH5 · UniProt Q6LFB9
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