MolNFT v1 · #12296 · protein
Bacillus ciruclans strain 251 cyclodextrin glycosyl transferase mutant G179L
1KCL · Cyclodextrin glycosyltransferase: “Bacillus ciruclans strain 251 cyclodextrin glycosyl transferase mutant G179L”. X-ray diffraction, 3 ligands (GLC, BGC, CA), 5 pockets (best druggability 0.74). MolNFT v1 #12296 on GenesisL1: 3D…
- PDB
- 1KCL
- Type
- protein
- Length
- 686 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclodextrin glycosyltransferase
- EC
- 2.4.1.19
- UniProt
- P43379
- Ligands
- GLC, BGC, CA
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclodextrin glycosyltransferase (EC 2.4.1.19) | protein | 686 | 23% helix, 30% strand | P43379 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 10 copies · chains A
- BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
- CA · Calcium ion · metal · 2 copies · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
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 | 88 | 0.74 | 0.97 | 27 | empty |
| 2 | 282 | 0.68 | 0.84 | 37 | empty |
| 3 | 386 | 0.62 | 0.78 | 37 | GLC, BGC |
| 4 | 102 | 0.37 | 0.75 | 24 | empty |
| 5 | 85 | 0.36 | 0.76 | 18 | MPD |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 1KCL · Bacillus ciruclans strain 251 Cyclodextrin glycosyl transferase mutant G179L · the same entry in another collection · chain A against A, TM-score 1.00
- P43379 · AlphaFold monomer V2.0 prediction for cyclomaltodextrin glucanotransferase (P43379) · a predicted model of the same protein · 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 P43379
- Elsewhere: RCSB PDB 1KCL · PDBe 1KCL · UniProt P43379
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