MolNFT v1 · #190990 · protein
Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor 1-(4-chlorophenyl) methanamine
7ZCZ · Aspartate carbamoyltransferase: “Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor…”. X-ray diffraction, 3 ligands (C2B, NA, SO4), 9 pockets (best druggability 0.79). MolNFT…
- PDB
- 7ZCZ
- Type
- protein
- Length
- 1,007 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
- C2B, NA, SO4
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 328 | 42% helix, 15% strand | A0A5K1K910 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 345 | 43% helix, 15% strand | A0A5K1K910 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 334 | 42% helix, 16% strand | A0A5K1K910 |
Ligands and binding sites
- C2B · 1-(4-chlorophenyl)methanamine · ligand · 2 copies · chains A, C, B
- NA · Sodium ion · metal · chains A, B, C
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 234 | 0.79 | 0.93 | 44 | SO4, NA |
| 2 | 456 | 0.73 | 0.83 | 48 | empty |
| 3 | 452 | 0.70 | 0.81 | 59 | C2B |
| 4 | 422 | 0.69 | 0.81 | 44 | C2B |
| 5 | 197 | 0.52 | 0.78 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1067 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 1003 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 986 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7ZCZ · 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 7ZCZ · PDBe 7ZCZ · UniProt A0A5K1K910
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