MolNFT v1 · #109872 · protein
Crystal structure of argininosuccinate synthase from mycobacterium thermoresistibile in complex with amppnp and arginine
4XFJ: “Crystal structure of argininosuccinate synthase from mycobacterium thermoresistibile in complex with amppnp…”. X-ray diffraction, 3 ligands (ANP, ARG, MG), 6 pockets (best druggability 0.86). MolNFT v1 #109872 on GenesisL1: 3D…
- PDB
- 4XFJ
- Type
- protein
- Length
- 792 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Argininosuccinate synthase
- EC
- 6.3.4.5
- UniProt
- G7CBN9
- Ligands
- ANP, ARG, MG
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Argininosuccinate synthase (EC 6.3.4.5) | protein | 395 | 45% helix, 22% strand | G7CBN9 |
| B | Argininosuccinate synthase (EC 6.3.4.5) | protein | 397 | 46% helix, 21% strand | G7CBN9 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- ARG · Arginine · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1167 | 0.86 | 0.87 | 103 | MG |
| 2 | 823 | 0.75 | 0.79 | 71 | ANP, MG, ARG |
| 3 | 720 | 0.74 | 0.80 | 58 | ANP, MG, ARG |
| 4 | 118 | 0.45 | 0.78 | 17 | empty |
| 5 | 117 | 0.44 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 4478 Ų buried · 60 hydrogen bonds · protein-protein
Compared structures
- 4XFJ · Crystal structure of Argininosuccinate synthase from Mycobacterium thermoresistibile in… · 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 G7CBN9
- Elsewhere: RCSB PDB 4XFJ · PDBe 4XFJ · UniProt G7CBN9
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