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Crystal structure of ancestral apicomplexan malate dehydrogenase with lactate.
Analyse Crystal structure of ancestral apicomplexan malate dehydrogenase with lactate. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PLV
- Type
- protein
- Length
- 1,248 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malate dehydrogenase
- Ligands
- NAI, 2OP
- Pockets
- 16 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 51% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate dehydrogenase | protein | 305 | 51% helix, 21% strand | — |
| B, C | Malate dehydrogenase | protein | 318 | 51% helix, 20% strand | — |
| D | Malate dehydrogenase | protein | 307 | 51% helix, 21% strand | — |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- 2OP · (2S)-2-hydroxypropanoic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 538 | 0.83 | 0.89 | 82 | empty |
| 2 | 398 | 0.81 | 0.90 | 66 | empty |
| 3 | 191 | 0.74 | 0.90 | 27 | empty |
| 4 | 216 | 0.74 | 0.89 | 27 | empty |
| 5 | 383 | 0.74 | 0.84 | 65 | NAI, 2OP |
Interfaces
6 interfaces between chains.
- C–D · 2005 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1952 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 1345 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1301 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 581 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4PLV · Crystal structure of ancestral apicomplexan malate dehydrogenase with lactate. · 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
- Elsewhere: RCSB PDB 4PLV · PDBe 4PLV
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