MolNFT v1 · #81088 · protein
Crystal structure of GET3 from methanocaldococcus jannaschii
3UG7 · Arsenical pump-driving ATPase: “Crystal structure of GET3 from methanocaldococcus jannaschii”. X-ray diffraction, 3 ligands (ADP, MG, ZN), 16 pockets (best druggability 0.70). MolNFT v1 #81088 on GenesisL1: 3D structure, binding…
- PDB
- 3UG7
- Type
- protein
- Length
- 1,222 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arsenical pump-driving ATPase
- EC
- 3.6.3.16
- UniProt
- Q58542
- Ligands
- ADP, MG, ZN
- Pockets
- 16 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 57% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 317 | 57% helix, 14% strand | Q58542 |
| B | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 303 | 56% helix, 15% strand | Q58542 |
| C, D | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 301 | 56% helix, 15% strand | Q58542 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 869 | 0.70 | 0.75 | 75 | empty |
| 2 | 401 | 0.63 | 0.77 | 47 | empty |
| 3 | 354 | 0.58 | 0.76 | 34 | empty |
| 4 | 201 | 0.57 | 0.80 | 20 | empty |
| 5 | 214 | 0.56 | 0.79 | 30 | MG |
Interfaces
5 interfaces between chains.
- B–C · 1783 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 1771 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 719 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 90 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 66 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3UG7 · Crystal Structure of Get3 from Methanocaldococcus jannaschii · the same entry in another collection · chain D against D, TM-score 1.00
- Q58542 · AlphaFold monomer V2.0 prediction for putative arsenical pump-driving ATPase (Q58542) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 Q58542
- Elsewhere: RCSB PDB 3UG7 · PDBe 3UG7 · UniProt Q58542
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