MolNFT v1 · #108273 · protein
The structure of the hexameric atrazine chlorohydrolase, atza
4V1Y: “The structure of the hexameric atrazine chlorohydrolase, atza”. X-ray diffraction, 2 ligands (FE, CL), 20 pockets (best druggability 0.89). MolNFT v1 #108273 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4V1Y
- Type
- protein
- Length
- 5,683 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Atrazine chlorohydrolase
- EC
- 3.8.1.8
- UniProt
- P72156
- Ligands
- FE, CL
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, J | Atrazine chlorohydrolase (EC 3.8.1.8) | protein | 473 | 37% helix, 22% strand | P72156 |
| B, D, E, F, G, I, K, L | Atrazine chlorohydrolase (EC 3.8.1.8) | protein | 474 | 37% helix, 22% strand | P72156 |
| H | Atrazine chlorohydrolase (EC 3.8.1.8) | protein | 472 | 37% helix, 22% strand | P72156 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- CL · Chloride ion · ion · chains H, K
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, C, D, B, E, F, G, I, H, L, J
- PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains B, E, F, C, A, D, I, K, L, G, H, J
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 663 | 0.89 | 0.94 | 80 | FE |
| 2 | 839 | 0.82 | 0.85 | 74 | empty |
| 3 | 293 | 0.81 | 0.91 | 43 | FE |
| 4 | 455 | 0.81 | 0.88 | 55 | empty |
| 5 | 238 | 0.80 | 0.93 | 38 | empty |
Interfaces
30 interfaces between chains.
- A–B · 3484 Ų buried · 58 hydrogen bonds · protein-protein
- I–J · 3473 Ų buried · 59 hydrogen bonds · protein-protein
- E–F · 3470 Ų buried · 56 hydrogen bonds · protein-protein
- G–H · 3467 Ų buried · 56 hydrogen bonds · protein-protein
- K–L · 3458 Ų buried · 57 hydrogen bonds · protein-protein
Compared structures
- 4V1Y · The structure of the hexameric atrazine chlorohydrolase, AtzA · the same entry in another collection · chain L against L, 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 P72156
- Elsewhere: RCSB PDB 4V1Y · PDBe 4V1Y · UniProt P72156
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