MolNFT v1 · #129460 · protein
1.28 a resolution of sporosarcina pasteurii urease inhibited in the presence of nbpt
5OL4 · Urease subunit gamma: “1.28 a resolution of sporosarcina pasteurii urease inhibited in the presence of nbpt”. X-ray diffraction, 3 ligands (9XN, NI, SO4), 3 pockets (best druggability 0.71). MolNFT v1 #129460 on GenesisL1: 3D…
- PDB
- 5OL4
- Type
- protein
- Length
- 792 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urease subunit gamma; Urease subunit beta; Urease subunit alpha
- EC
- 3.5.1.5
- UniProt
- A0A0H3YGY5, P41021, A0A0H3YL32
- Ligands
- 9XN, NI, SO4
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urease subunit gamma (EC 3.5.1.5) | protein | 100 | 55% helix, 18% strand | A0A0H3YGY5 |
| B | Urease subunit beta (EC 3.5.1.5) | protein | 122 | 15% helix, 31% strand | P41021 |
| C | Urease subunit alpha (EC 3.5.1.5) | protein | 570 | 29% helix, 23% strand | A0A0H3YL32 |
Ligands and binding sites
- 9XN · Phosphoramidothioic O,O-acid · ligand · chains C
- NI · Nickel (II) ion · metal · 2 copies · chains C
- SO4 · Sulfate ion · ion · 3 copies · chains B, C
- EDO · 1,2-ethanediol · additive · 17 copies · chains A, C, B
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 | 715 | 0.71 | 0.78 | 66 | EDO |
| 2 | 126 | 0.41 | 0.76 | 22 | empty |
| 3 | 110 | 0.37 | 0.74 | 18 | EDO |
Interfaces
3 interfaces between chains.
- B–C · 1855 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 929 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 216 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 5OL4 · 1.28 A resolution of Sporosarcina pasteurii urease inhibited in the presence of NBPT · the same entry in another collection · chain A against A, TM-score 1.00
- P41021 · AlphaFold monomer V2.0 prediction for urease subunit beta (P41021) · a predicted model of the same protein · chain B 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 A0A0H3YGY5
- Every structure of UniProt P41021
- Every structure of UniProt A0A0H3YL32
- Elsewhere: RCSB PDB 5OL4 · PDBe 5OL4 · UniProt A0A0H3YGY5 · UniProt P41021 · UniProt A0A0H3YL32
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