MolNFT v1 · #153049 · protein
Crystal structure of candida antarctica lipase B mutant - sr
6J1P: “Crystal structure of candida antarctica lipase B mutant - sr”. X-ray diffraction, 2 ligands (SO4, CL), 6 pockets (best druggability 0.61). MolNFT v1 #153049 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6J1P
- Type
- protein
- Length
- 636 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
- Ligands
- SO4, CL
- Pockets
- 6 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Lipase B (EC 3.1.1.3) | protein | 318 | 35% helix, 16% strand | P41365 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 10 copies · chains A, B
- CL · Chloride ion · ion · 8 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 16 copies · chains A, B
- ACT · Acetate ion · additive · chains A
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 201 | 0.61 | 0.82 | 27 | CL |
| 2 | 210 | 0.55 | 0.78 | 27 | EDO |
| 3 | 190 | 0.52 | 0.78 | 31 | SO4, EDO, CL |
| 4 | 94 | 0.37 | 0.76 | 21 | SO4, EDO |
| 5 | 72 | 0.33 | 0.76 | 20 | SO4 |
Interfaces
1 interface between chains.
- A–B · 683 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
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 6J1P · PDBe 6J1P · UniProt P41365
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