MolNFT v1 · #363 · protein
Cgtase from thermoanaerobacterium thermosulfurigenes EM1 in complex with a maltohexaose inhibitor
1A47 · Cyclodextrin glycosyltransferase: “Cgtase from thermoanaerobacterium thermosulfurigenes EM1 in complex with a maltohexaose inhibitor”. X-ray diffraction, 4 ligands (G6D, ADH, GLC), 5 pockets (best druggability 0.72). MolNFT v1 #363…
- PDB
- 1A47
- Type
- protein
- Length
- 683 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclodextrin glycosyltransferase
- EC
- 2.4.1.19
- UniProt
- P26827
- Ligands
- G6D, ADH, GLC, CA
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclodextrin glycosyltransferase (EC 2.4.1.19) | protein | 683 | 22% helix, 29% strand | P26827 |
Ligands and binding sites
- G6D · alpha-D-quinovopyranose · ligand · chains A
- ADH · 1-amino-2,3-dihydroxy-5-hydroxymethyl cyclohex-5-ene · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 7 copies · chains A
- CA · Calcium ion · metal · 2 copies · 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 | 65 | 0.72 | 0.97 | 23 | empty |
| 2 | 290 | 0.59 | 0.78 | 29 | G6D, GLC, ADH |
| 3 | 222 | 0.57 | 0.79 | 41 | empty |
| 4 | 139 | 0.43 | 0.75 | 22 | empty |
| 5 | 64 | 0.31 | 0.75 | 19 | empty |
Compared structures
- 1A47 · Cgtase from thermoanaerobacterium thermosulfurigenes EM1 in complex with a maltohexaose… · the same entry in another collection · chain A against A, TM-score 1.00
- P26827 · AlphaFold monomer V2.0 prediction for cyclomaltodextrin glucanotransferase (P26827) · 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 P26827
- Elsewhere: RCSB PDB 1A47 · PDBe 1A47 · UniProt P26827
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