MolNFT v1 · #414 · protein
K217A variant of klebsiella aerogenes urease, chemically rescued by formate and nickel
1A5N · Urease (gamma subunit): “K217A variant of klebsiella aerogenes urease, chemically rescued by formate and nickel”. X-ray diffraction, 1 ligand (NI), 3 pockets (best druggability 0.68). MolNFT v1 #414 on GenesisL1: 3D structure…
- PDB
- 1A5N
- Type
- protein
- Length
- 752 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urease (gamma subunit); Urease (beta subunit); Urease (alpha subunit)
- EC
- 3.5.1.5
- UniProt
- P18316, P18315, P18314
- Ligands
- NI
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 29% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urease (gamma subunit) (EC 3.5.1.5) | protein | 100 | 57% helix, 18% strand | P18316 |
| B | Urease (beta subunit) (EC 3.5.1.5) | protein | 101 | 3% helix, 38% strand | P18315 |
| C | Urease (alpha subunit) (EC 3.5.1.5) | protein | 551 | 29% helix, 24% strand | P18314 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 663 | 0.68 | 0.76 | 60 | empty |
| 2 | 123 | 0.41 | 0.76 | 17 | empty |
| 3 | 142 | 0.41 | 0.74 | 22 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1756 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 974 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 157 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1A5N · K217A variant of klebsiella aerogenes urease, chemically rescued by formate and nickel · the same entry in another collection · chain A against A, TM-score 1.00
- P18314 · AlphaFold monomer V2.0 prediction for urease subunit alpha (P18314) · a predicted model of the same protein · chain C against A, TM-score 1.00
- P18315 · AlphaFold monomer V2.0 prediction for urease subunit beta (P18315) · a predicted model of the same protein · chain B against A, TM-score 0.99
- P18316 · AlphaFold monomer V2.0 prediction for urease subunit gamma (P18316) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P18316
- Every structure of UniProt P18315
- Every structure of UniProt P18314
- Elsewhere: RCSB PDB 1A5N · PDBe 1A5N · UniProt P18316 · UniProt P18315 · UniProt P18314
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