MolNFT v1 · #9781 · protein
Crystal structure of cyclodextrin glucanotransferase from alkalophilic bacillus SP.#1011 complexed with 1-deoxynojirimycin
1I75: “Crystal structure of cyclodextrin glucanotransferase from alkalophilic bacillus SP.#1011 complexed with…”. X-ray diffraction, 2 ligands (NOJ, CA), 10 pockets (best druggability 0.76). MolNFT v1 #9781 on GenesisL1: 3D structure…
- PDB
- 1I75
- Type
- protein
- Length
- 1,372 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclodextrin glucanotransferase
- EC
- 2.4.1.19
- UniProt
- P05618
- Ligands
- NOJ, CA
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cyclodextrin glucanotransferase (EC 2.4.1.19) | protein | 686 | 23% helix, 30% strand | P05618 |
Ligands and binding sites
- NOJ · 1-deoxynojirimycin · ligand · 4 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 479 | 0.76 | 0.84 | 60 | empty |
| 2 | 456 | 0.73 | 0.83 | 55 | empty |
| 3 | 722 | 0.67 | 0.75 | 84 | empty |
| 4 | 421 | 0.65 | 0.78 | 33 | NOJ |
| 5 | 431 | 0.65 | 0.78 | 38 | NOJ |
Interfaces
1 interface between chains.
- A–B · 728 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1I75 · Crystal structure of cyclodextrin glucanotransferase from alkalophilic bacillus SP.#1011… · the same entry in another collection · chain A against A, TM-score 1.00
- P05618 · AlphaFold monomer V2.0 prediction for cyclomaltodextrin glucanotransferase (P05618) · 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 P05618
- Elsewhere: RCSB PDB 1I75 · PDBe 1I75 · UniProt P05618
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