MolNFT v1 · #101479 · protein
X-ray crystal structure of adenylosuccinate lyase from salmonella typhimurium
4NSL: “X-ray crystal structure of adenylosuccinate lyase from salmonella typhimurium”. X-ray diffraction, 1 ligand (N2P), 13 pockets (best druggability 0.88). MolNFT v1 #101479 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4NSL
- Type
- protein
- Length
- 1,782 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenylosuccinate lyase
- EC
- 4.3.2.2
- UniProt
- Q8ZPZ6
- Ligands
- N2P
- Pockets
- 13 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 62% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenylosuccinate lyase (EC 4.3.2.2) | protein | 446 | 62% helix, 5% strand | Q8ZPZ6 |
| B | Adenylosuccinate lyase (EC 4.3.2.2) | protein | 447 | 63% helix, 5% strand | Q8ZPZ6 |
| C | Adenylosuccinate lyase (EC 4.3.2.2) | protein | 446 | 61% helix, 5% strand | Q8ZPZ6 |
| D | Adenylosuccinate lyase (EC 4.3.2.2) | protein | 443 | 64% helix, 5% strand | Q8ZPZ6 |
Ligands and binding sites
- N2P · Pentane-1,5-diamine · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 585 | 0.88 | 0.94 | 72 | N2P |
| 2 | 428 | 0.86 | 0.94 | 57 | N2P |
| 3 | 1001 | 0.79 | 0.81 | 95 | empty |
| 4 | 1030 | 0.77 | 0.79 | 107 | empty |
| 5 | 1187 | 0.74 | 0.77 | 98 | empty |
Interfaces
6 interfaces between chains.
- A–D · 3976 Ų buried · 71 hydrogen bonds · protein-protein
- B–C · 3936 Ų buried · 70 hydrogen bonds · protein-protein
- A–B · 2692 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 2609 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 767 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4NSL · X-ray Crystal structure of Adenylosuccinate Lyase from Salmonella typhimurium · the same entry in another collection · chain B against B, 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 Q8ZPZ6
- Elsewhere: RCSB PDB 4NSL · PDBe 4NSL · UniProt Q8ZPZ6
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