MolNFT v1 · #8379 · protein
Molecular mechanism for the regulation of human mitochondrial NAD(P)+- dependent malic enzyme by ATP and fumarate
1GZ3 · NAD-dependent malic enzyme, mitochondrial: “Molecular mechanism for the regulation of human mitochondrial NAD(P)+- dependent malic enzyme by ATP and…”. X-ray diffraction, 4 ligands (ATP, OXL, FUM), 20 pockets (best druggability…
- PDB
- 1GZ3
- Type
- protein
- Length
- 2,216 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent malic enzyme, mitochondrial
- EC
- 1.1.1.38
- UniProt
- P23368
- Ligands
- ATP, OXL, FUM, MN
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | NAD-dependent malic enzyme, mitochondrial (EC 1.1.1.38) | protein | 554 | 47% helix, 10% strand | P23368 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains A, B, C, D
- OXL · Oxalate ion · ligand · 4 copies · chains A, B, C, D
- FUM · Fumaric acid · ligand · 4 copies · chains A, B, C, D
- MN · Manganese (II) ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 203 | 0.82 | 0.96 | 34 | empty |
| 2 | 210 | 0.82 | 0.95 | 32 | empty |
| 3 | 199 | 0.80 | 0.94 | 28 | empty |
| 4 | 181 | 0.79 | 0.94 | 27 | empty |
| 5 | 231 | 0.79 | 0.92 | 39 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2304 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 2298 Ų buried · 29 hydrogen bonds · protein-protein
- B–C · 1112 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1072 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 865 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1GZ3 · Molecular mechanism for the regulation of human mitochondrial NAD(P)+-dependent malic… · the same entry in another collection · chain A against A, TM-score 1.00
- P23368 · AlphaFold monomer V2.0 prediction for NAD-dependent malic enzyme, mitochondrial (P23368) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P23368
- Elsewhere: RCSB PDB 1GZ3 · PDBe 1GZ3 · UniProt P23368
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