MolNFT v1 · #7084 · protein
Klebsiella aerogenes urease, C319A variant at pH 7.5
1FWA: “Klebsiella aerogenes urease, C319A variant at pH 7.5”. X-ray diffraction, 2 ligands (NI, CO3), 2 pockets (best druggability 0.71). MolNFT v1 #7084 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1FWA
- Type
- protein
- Length
- 767 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urease
- EC
- 3.5.1.5
- UniProt
- P18316, P18315, P18314
- Ligands
- NI, CO3
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urease (EC 3.5.1.5) | protein | 100 | 56% helix, 18% strand | P18316 |
| B | Urease (EC 3.5.1.5) | protein | 101 | 3% helix, 38% strand | P18315 |
| C | Urease (EC 3.5.1.5) | protein | 566 | 30% helix, 23% strand | P18314 |
Ligands and binding sites
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 | 878 | 0.71 | 0.76 | 84 | empty |
| 2 | 118 | 0.40 | 0.75 | 17 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1766 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 970 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 160 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 1 modified (carboxylation).
Compared structures
- 1FWA · Klebsiella aerogenes urease, C319A variant at pH 7.5 · 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 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 P18316
- Every structure of UniProt P18315
- Every structure of UniProt P18314
- Elsewhere: RCSB PDB 1FWA · PDBe 1FWA · UniProt P18316 · UniProt P18315 · UniProt P18314
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