MolNFT v1 · #164712 · protein
Crystal structure of klebsiella pneumoniae FABG2(NADH-dependent) in complex with NADH at 2.5 a resolution
6T6N · 3-oxoacyl-[acyl-carrier protein] reductase: “Crystal structure of klebsiella pneumoniae FABG2(NADH-dependent) in complex with NADH at 2.5 a resolution”. X-ray diffraction, 2 ligands (NAI, MLT), 16 pockets (best druggability 0.85).…
- PDB
- 6T6N
- Type
- protein
- Length
- 1,952 residues
- Chains
- 8
- 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
- W8VGR4
- Ligands
- NAI, MLT
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 244 | 50% helix, 17% strand | W8VGR4 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- MLT · D-malate · ligand · chains G, H
- GOL · Glycerol · additive · 19 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 959 | 0.85 | 0.87 | 79 | GOL |
| 2 | 1015 | 0.81 | 0.83 | 95 | NAI |
| 3 | 677 | 0.74 | 0.80 | 69 | NAI |
| 4 | 588 | 0.74 | 0.81 | 73 | empty |
| 5 | 526 | 0.73 | 0.82 | 48 | NAI |
Interfaces
11 interfaces between chains.
- C–D · 1864 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1854 Ų buried · 25 hydrogen bonds · protein-protein
- E–F · 1848 Ų buried · 23 hydrogen bonds · protein-protein
- G–H · 1843 Ų buried · 25 hydrogen bonds · protein-protein
- B–C · 1334 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 6T6N · Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at… · 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 W8VGR4
- Elsewhere: RCSB PDB 6T6N · PDBe 6T6N · UniProt W8VGR4
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