Research workbench
Crystal structure of inha bound to triclosan derivative 17
Analyse Crystal structure of inha bound to triclosan derivative 17 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FNE
- Type
- protein
- Length
- 1,047 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
- P0A5Y6
- Ligands
- NAD, 8PC
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 45% helix, 17% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 254 | 44% helix, 18% strand | P0A5Y6 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 265 | 45% helix, 17% strand | P0A5Y6 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 45% helix, 17% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 8PC · 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1146 | 0.83 | 0.85 | 55 | empty |
| 2 | 844 | 0.82 | 0.84 | 75 | NAD, 8PC |
| 3 | 669 | 0.81 | 0.85 | 58 | NAD, 8PC |
| 4 | 590 | 0.79 | 0.85 | 51 | NAD, 8PC |
| 5 | 639 | 0.77 | 0.82 | 50 | NAD, 8PC |
Interfaces
6 interfaces between chains.
- A–B · 1572 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 1554 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 1497 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 1487 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 710 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3FNE · Crystal structure of InhA bound to triclosan derivative 17 · 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 P0A5Y6
- Elsewhere: RCSB PDB 3FNE · PDBe 3FNE · UniProt P0A5Y6
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