MolNFT v1 · #158118 · protein
Structure of malc REDUCTASE/DIELS-alderase from malbranchea aurantiaca
6NKH · Short chain dehydrogenase: “Structure of malc REDUCTASE/DIELS-alderase from malbranchea aurantiaca”. X-ray diffraction, 8 pockets (best druggability 0.85). MolNFT v1 #158118 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6NKH
- Type
- protein
- Length
- 1,033 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Short chain dehydrogenase
- UniProt
- L0E4F8
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Short chain dehydrogenase | protein | 261 | 51% helix, 15% strand | L0E4F8 |
| B | Short chain dehydrogenase | protein | 258 | 48% helix, 16% strand | L0E4F8 |
| C | Short chain dehydrogenase | protein | 259 | 50% helix, 15% strand | L0E4F8 |
| D | Short chain dehydrogenase | protein | 255 | 47% helix, 15% strand | L0E4F8 |
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 953 | 0.85 | 0.87 | 73 | empty |
| 2 | 787 | 0.76 | 0.80 | 70 | empty |
| 3 | 723 | 0.75 | 0.80 | 68 | empty |
| 4 | 658 | 0.74 | 0.80 | 69 | empty |
| 5 | 457 | 0.72 | 0.82 | 51 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1995 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1958 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1605 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1577 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 228 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6NKH · Structure of MalC Reductase/Diels-Alderase from Malbranchea aurantiaca · the same entry in another collection · chain D against D, TM-score 1.00
- L0E4F8 · AlphaFold monomer V2.0 prediction for short-chain DEHYDROGENASE/REDUCTASE malc (L0E4F8) · a predicted model of the same protein · chain C against A, TM-score 0.98
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 L0E4F8
- Elsewhere: RCSB PDB 6NKH · PDBe 6NKH · UniProt L0E4F8
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