MolNFT v1 · #66861 · protein
E.COLI (lacz) beta-galactosidase (M542A) in complex with D- galactopyranosyl-1-on
3I3B: “E.COLI (lacz) beta-galactosidase (M542A) in complex with D- galactopyranosyl-1-on”. X-ray diffraction, 3 ligands (149, NA, MG), 20 pockets (best druggability 0.81). MolNFT v1 #66861 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3I3B
- 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
- B8LFD6
- Ligands
- 149, NA, MG
- Pockets
- 20 · best druggability 0.81
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 | B8LFD6 |
Ligands and binding sites
- 149 · D-galactonolactone · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 16 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 11 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 126 copies · chains A, D, B, C
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 | 1023 | 0.81 | 0.83 | 99 | empty |
| 2 | 917 | 0.81 | 0.83 | 107 | empty |
| 3 | 769 | 0.79 | 0.83 | 113 | DMS |
| 4 | 59 | 0.73 | 0.99 | 21 | empty |
| 5 | 405 | 0.71 | 0.82 | 41 | DMS |
Interfaces
6 interfaces between chains.
- B–C · 2366 Ų buried · 36 hydrogen bonds · protein-protein
- A–D · 2354 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 2062 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 2042 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 139 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3I3B · E.coli (lacz) Beta-Galactosidase (M542A) in Complex with D-Galactopyranosyl-1-on · the same entry in another collection · chain A 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 B8LFD6
- Elsewhere: RCSB PDB 3I3B · PDBe 3I3B · UniProt B8LFD6
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