MolNFT v1 · #97531 · protein
The R state structure of E. COLI atcase with CTP bound
4KGX · Aspartate carbamoyltransferase: “The R state structure of E. COLI atcase with CTP bound”. X-ray diffraction, 3 ligands (PAL, CTP, ZN), 7 pockets (best druggability 0.61). MolNFT v1 #97531 on GenesisL1: 3D structure, binding sites…
- PDB
- 4KGX
- Type
- protein
- Length
- 908 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase; Aspartate carbamoyltransferase regulatory chain
- EC
- 2.1.3.2
- UniProt
- E8Y328, E8Y329
- Ligands
- PAL, CTP, ZN
- Pockets
- 7 · best druggability 0.61
Structure
x-ray diffraction · 3 distinct chains · 29% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 310 | 41% helix, 15% strand | E8Y328 |
| B | Aspartate carbamoyltransferase regulatory chain (EC 2.1.3.2) | protein | 145 | 15% helix, 39% strand | E8Y329 |
| D | Aspartate carbamoyltransferase regulatory chain (EC 2.1.3.2) | protein | 143 | 17% helix, 37% strand | E8Y329 |
Ligands and binding sites
- PAL · N-(phosphonacetyl)-L-aspartic acid · ligand · 2 copies · chains A, C
- CTP · Cytidine-5'-triphosphate · ligand · 2 copies · chains B, D
- ZN · Zinc ion · metal · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 106 | 0.61 | 0.87 | 23 | PAL |
| 2 | 98 | 0.58 | 0.86 | 21 | PAL |
| 3 | 109 | 0.39 | 0.76 | 28 | empty |
| 4 | 108 | 0.36 | 0.74 | 19 | empty |
| 5 | 71 | 0.35 | 0.76 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 818 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 798 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 751 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4KGX · The R state structure of E. coli ATCase with CTP bound · 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 E8Y328
- Every structure of UniProt E8Y329
- Elsewhere: RCSB PDB 4KGX · PDBe 4KGX · UniProt E8Y328 · UniProt E8Y329
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