MolNFT v1 · #152774 · protein
Structure of lipase mutant with oxided cys-his-asp catalytic triad
6ISQ · Lipase B: “Structure of lipase mutant with oxided cys-his-asp catalytic triad”. X-ray diffraction, 3 pockets (best druggability 0.68). MolNFT v1 #152774 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6ISQ
- Type
- protein
- Length
- 642 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lipase B
- EC
- 3.1.1.3
- UniProt
- P41365
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Lipase B (EC 3.1.1.3) | protein | 321 | 34% helix, 16% strand | P41365 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- ACT · Acetate ion · additive · 2 copies · chains A, B
- IPA · Isopropyl alcohol · additive · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 497 | 0.68 | 0.79 | 61 | empty |
| 2 | 178 | 0.57 | 0.81 | 37 | ACT, IPA |
| 3 | 178 | 0.56 | 0.80 | 28 | ACT, IPA |
Interfaces
1 interface between chains.
- A–B · 677 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 modified (disulfide, oxidation).
Compared structures
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 P41365
- Elsewhere: RCSB PDB 6ISQ · PDBe 6ISQ · UniProt P41365
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