MolNFT v1 · #120332 · protein
4-hydroxyisoleucine dehydrogenase mutant complexed with NADH and succinate
5GWT · 4-hydroxyisolecuine dehydrogenase: “4-hydroxyisoleucine dehydrogenase mutant complexed with NADH and succinate”. X-ray diffraction, 1 ligand (NAD), 13 pockets (best druggability 0.84). MolNFT v1 #120332 on GenesisL1: 3D structure…
- PDB
- 5GWT
- Type
- protein
- Length
- 972 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxyisolecuine dehydrogenase
- UniProt
- A0A0K0Q8K4
- Ligands
- NAD
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 4-hydroxyisolecuine dehydrogenase | protein | 243 | 48% helix, 16% strand | A0A0K0Q8K4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- SIN · Succinic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1140 | 0.84 | 0.85 | 62 | empty |
| 2 | 492 | 0.79 | 0.86 | 53 | SIN, NAD |
| 3 | 449 | 0.77 | 0.86 | 50 | NAD, SIN |
| 4 | 480 | 0.77 | 0.85 | 50 | NAD, SIN |
| 5 | 462 | 0.76 | 0.85 | 49 | SIN, NAD |
Interfaces
6 interfaces between chains.
- A–D · 1646 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1636 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1630 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1593 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 592 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5GWT · 4-hydroxyisoleucine dehydrogenase mutant complexed with NADH and succinate · 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 A0A0K0Q8K4
- Elsewhere: RCSB PDB 5GWT · PDBe 5GWT · UniProt A0A0K0Q8K4
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