MolNFT v1 · #11853 · protein
E. COLI (lacz) beta-galactosidase-trapped 2-F-galactosyl-enzyme intermediate (orthorhombic)
1JZ2: “E. COLI (lacz) beta-galactosidase-trapped 2-F-galactosyl-enzyme intermediate (orthorhombic)”. X-ray diffraction, 3 ligands (2FG, NA, MG), 20 pockets (best druggability 0.78). MolNFT v1 #11853 on GenesisL1: 3D structure, binding…
- PDB
- 1JZ2
- Type
- protein
- Length
- 4,044 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-galactosidase
- EC
- 3.2.1.23
- UniProt
- P00722
- Ligands
- 2FG, NA, MG
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-galactosidase (EC 3.2.1.23) | protein | 1011 | 14% helix, 41% strand | P00722 |
Ligands and binding sites
- 2FG · 2-deoxy-2-fluoro-beta-D-galactopyranose · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 12 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 69 copies · chains A, B, D, C
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 742 | 0.78 | 0.82 | 108 | DMS |
| 2 | 484 | 0.78 | 0.86 | 80 | empty |
| 3 | 646 | 0.77 | 0.83 | 84 | empty |
| 4 | 517 | 0.74 | 0.83 | 61 | empty |
| 5 | 407 | 0.71 | 0.82 | 42 | DMS |
Interfaces
6 interfaces between chains.
- A–D · 2327 Ų buried · 34 hydrogen bonds · protein-protein
- B–C · 2308 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 2013 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 1963 Ų buried · 29 hydrogen bonds · protein-protein
- B–D · 114 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 1JZ2 · E. COLI (lacZ) BETA-GALACTOSIDASE-TRAPPED 2-F-GALACTOSYL-ENZYME INTERMEDIATE… · the same entry in another collection · chain A against A, TM-score 1.00
- P00722 · AlphaFold monomer V2.0 prediction for beta-galactosidase (P00722) · a predicted model of the same protein · chain D against A, TM-score 1.00
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 P00722
- Elsewhere: RCSB PDB 1JZ2 · PDBe 1JZ2 · UniProt P00722
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