MolNFT v1 · #30813 · protein
Structure of H278A arginine deiminase with L-arginine forming a S- alkylthiouronium reaction intermediate
2AAF: “Structure of H278A arginine deiminase with L-arginine forming a S- alkylthiouronium reaction intermediate”. X-ray diffraction, 18 pockets (best druggability 0.84). MolNFT v1 #30813 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AAF
- Type
- protein
- Length
- 1,626 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arginine deiminase
- EC
- 3.5.3.6
- UniProt
- P13981
- Pockets
- 18 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arginine deiminase (EC 3.5.3.6) | protein | 405 | 35% helix, 22% strand | P13981 |
| B | Arginine deiminase (EC 3.5.3.6) | protein | 409 | 39% helix, 23% strand | P13981 |
| C | Arginine deiminase (EC 3.5.3.6) | protein | 406 | 35% helix, 22% strand | P13981 |
| D | Arginine deiminase (EC 3.5.3.6) | protein | 406 | 34% helix, 21% strand | P13981 |
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.84 | 0.85 | 108 | empty |
| 2 | 1081 | 0.83 | 0.84 | 106 | empty |
| 3 | 126 | 0.79 | 0.97 | 22 | empty |
| 4 | 116 | 0.79 | 0.97 | 22 | empty |
| 5 | 123 | 0.77 | 0.95 | 22 | empty |
Interfaces
4 interfaces between chains.
- A–D · 1851 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1850 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1025 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1004 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 2AAF · Structure of H278A arginine deiminase with L-arginine forming a S-alkylthiouronium… · the same entry in another collection · chain A against A, TM-score 1.00
- P13981 · AlphaFold monomer V2.0 prediction for arginine deiminase (P13981) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 P13981
- Elsewhere: RCSB PDB 2AAF · PDBe 2AAF · UniProt P13981
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