MolNFT v1 · #153051 · protein
Crystal structure of candida antarctica lipase B mutant - rr
6J1R: “Crystal structure of candida antarctica lipase B mutant - rr”. X-ray diffraction, 1 ligand (SO4), 5 pockets (best druggability 0.64). MolNFT v1 #153051 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6J1R
- Type
- protein
- Length
- 637 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
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Lipase B (EC 3.1.1.3) | protein | 319 | 34% helix, 16% strand | P41365 |
| A | Lipase B (EC 3.1.1.3) | protein | 318 | 36% helix, 16% strand | P41365 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains B, A
- EDO · 1,2-ethanediol · additive · 5 copies · chains B, A
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.64 | 0.81 | 33 | EDO |
| 2 | 219 | 0.57 | 0.79 | 30 | SO4 |
| 3 | 216 | 0.53 | 0.78 | 34 | EDO |
| 4 | 86 | 0.36 | 0.76 | 17 | SO4 |
| 5 | 66 | 0.33 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- B–A · 664 Ų buried · 5 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 6J1R · PDBe 6J1R · UniProt P41365
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