Research workbench
Crystal structure of a beta-ketoacyl reductase FABG4 from mycobacterium tuberculosis H37RV complexed with NAD+ and hexanoyl-CoA at 2.5 ångström resolution
Analyse Crystal structure of a beta-ketoacyl reductase FABG4 from mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3V1U
- Type
- protein
- Length
- 416 residues
- Chains
- 1
- 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
- O53665
- Ligands
- NAD, HXC, ZPG
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 416 | 39% helix, 19% strand | O53665 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- HXC · Hexanoyl-coenzyme A · ligand · chains A
- ZPG · (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 140 | 0.72 | 0.91 | 26 | empty |
| 2 | 661 | 0.71 | 0.78 | 53 | NAD |
| 3 | 96 | 0.33 | 0.73 | 17 | empty |
| 4 | 51 | 0.31 | 0.77 | 19 | empty |
Compared structures
- 3V1U · Crystal structure of a beta-ketoacyl reductase FabG4 from Mycobacterium tuberculosis… · 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 O53665
- Elsewhere: RCSB PDB 3V1U · PDBe 3V1U · UniProt O53665
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