Research workbench
Crystal structure of the anthranilate CoA ligase auaeii in complex with anthranoyl-AMP
Analyse Crystal structure of the anthranilate CoA ligase auaeii in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WV3
- Type
- protein
- Length
- 1,034 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Anthranilate-CoA ligase
- UniProt
- F3Y661
- Ligands
- 3UK
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Anthranilate-CoA ligase | protein | 516 | 32% helix, 26% strand | F3Y661 |
| B | Anthranilate-CoA ligase | protein | 518 | 32% helix, 26% strand | F3Y661 |
Ligands and binding sites
- 3UK · 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 679 | 0.84 | 0.88 | 95 | 3UK |
| 2 | 871 | 0.84 | 0.86 | 98 | empty |
| 3 | 810 | 0.81 | 0.84 | 103 | 3UK |
| 4 | 219 | 0.64 | 0.83 | 33 | empty |
| 5 | 139 | 0.50 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 983 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4WV3 · Crystal structure of the anthranilate CoA ligase AuaEII in complex with anthranoyl-AMP · 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 F3Y661
- Elsewhere: RCSB PDB 4WV3 · PDBe 4WV3 · UniProt F3Y661
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