MolNFT v1 · #30780 · protein
Crystal structure of a putative malic enzyme ((S)-MALATE:NAD+ oxidoreductase (decarboxylating))
2A9F: “Crystal structure of a putative malic enzyme ((S)-MALATE:NAD+ oxidoreductase (decarboxylating))”. X-ray diffraction, 1 ligand (MG), 6 pockets (best druggability 0.73). MolNFT v1 #30780 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2A9F
- Type
- protein
- Length
- 763 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative malic enzyme ((S)-MALATE:NAD+ oxidoreductase (decarboxylating))
- UniProt
- Q99ZS1
- Ligands
- MG
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative malic enzyme ((S)-MALATE:NAD+ oxidoreductase (decarboxylating)) | protein | 383 | 42% helix, 13% strand | Q99ZS1 |
| B | Putative malic enzyme ((S)-MALATE:NAD+ oxidoreductase (decarboxylating)) | protein | 380 | 41% helix, 13% strand | Q99ZS1 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 761 | 0.73 | 0.79 | 81 | MG |
| 2 | 743 | 0.72 | 0.78 | 67 | empty |
| 3 | 148 | 0.46 | 0.76 | 18 | empty |
| 4 | 50 | 0.41 | 0.83 | 19 | empty |
| 5 | 97 | 0.40 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 4075 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 2A9F · Crystal structure of a putative malic enzyme ((S)-malate:NAD+ oxidoreductase… · 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 Q99ZS1
- Elsewhere: RCSB PDB 2A9F · PDBe 2A9F · UniProt Q99ZS1
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