MolNFT v1 · #191039 · protein
Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor indole
7ZHI · Aspartate carbamoyltransferase: “Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor…”. X-ray diffraction, 2 ligands (IND, SO4), 12 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 7ZHI
- Type
- protein
- Length
- 1,008 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- A0A5K1K910
- Ligands
- IND, SO4
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 328 | 42% helix, 16% strand | A0A5K1K910 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 346 | 43% helix, 16% strand | A0A5K1K910 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 334 | 41% helix, 16% strand | A0A5K1K910 |
Ligands and binding sites
- IND · Indole · ligand · 2 copies · chains A, C, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 277 | 0.81 | 0.92 | 45 | SO4 |
| 2 | 431 | 0.72 | 0.83 | 44 | empty |
| 3 | 479 | 0.72 | 0.81 | 43 | IND |
| 4 | 358 | 0.68 | 0.81 | 43 | IND |
| 5 | 177 | 0.54 | 0.80 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1042 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 988 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 982 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7ZHI · Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum… · 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 A0A5K1K910
- Elsewhere: RCSB PDB 7ZHI · PDBe 7ZHI · UniProt A0A5K1K910
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