Research workbench
Crystal structure of the H219Q variant of klebsiella aerogenes urease
Analyse Crystal structure of the H219Q variant of klebsiella aerogenes urease in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1EJT
- Type
- protein
- Length
- 767 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urease alpha subunit; Urease beta subunit; Urease gamma subunit
- EC
- 3.5.1.5
- UniProt
- P18314, P18315, P18316
- Ligands
- NI
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | Urease alpha subunit (EC 3.5.1.5) | protein | 566 | 30% helix, 23% strand | P18314 |
| B | Urease beta subunit (EC 3.5.1.5) | protein | 101 | 3% helix, 38% strand | P18315 |
| A | Urease gamma subunit (EC 3.5.1.5) | protein | 100 | 57% helix, 18% strand | P18316 |
Ligands and binding sites
- NI · Nickel (II) ion · metal · 2 copies · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 818 | 0.70 | 0.76 | 74 | empty |
| 2 | 126 | 0.42 | 0.76 | 19 | empty |
Interfaces
3 interfaces between chains.
- C–B · 1789 Ų buried · 26 hydrogen bonds · protein-protein
- C–A · 960 Ų buried · 13 hydrogen bonds · protein-protein
- B–A · 158 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (carboxylation).
Compared structures
- 1EJT · Crystal structure of the H219Q variant of klebsiella aerogenes urease · the same entry in another collection · chain C against C, 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 0.99
- 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 P18314
- Every structure of UniProt P18315
- Every structure of UniProt P18316
- Elsewhere: RCSB PDB 1EJT · PDBe 1EJT · UniProt P18314 · UniProt P18315 · UniProt P18316
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