MolNFT v1 · #59071 · protein
Cyclodextrin glycosyl transferase from thermoanerobacterium thermosulfurigenes EM1 mutant S77P complexed with a maltoheptaose inhibitor
3BMW · Cyclomaltodextrin glucanotransferase: “Cyclodextrin glycosyl transferase from thermoanerobacterium thermosulfurigenes EM1 mutant S77P complexed with…”. X-ray diffraction, 6 ligands (G6D, ACI, GLC), 6 pockets (best druggability…
- PDB
- 3BMW
- Type
- protein
- Length
- 683 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclomaltodextrin glucanotransferase
- EC
- 2.4.1.19
- UniProt
- P26827
- Ligands
- G6D, ACI, GLC, CA, SO4, CL
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclomaltodextrin glucanotransferase (EC 2.4.1.19) | protein | 683 | 22% helix, 30% strand | P26827 |
Ligands and binding sites
- G6D · alpha-D-quinovopyranose · ligand · chains A
- ACI · 6-amino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 7 copies · chains A
- CA · Calcium ion · metal · 2 copies · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 6 copies · chains A
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 | 62 | 0.73 | 0.98 | 28 | empty |
| 2 | 284 | 0.60 | 0.78 | 31 | GLC, G6D, ACI, GOL |
| 3 | 188 | 0.57 | 0.80 | 35 | empty |
| 4 | 166 | 0.45 | 0.75 | 23 | empty |
| 5 | 91 | 0.41 | 0.78 | 22 | CL |
Compared structures
- 3BMW · Cyclodextrin glycosyl transferase from Thermoanerobacterium thermosulfurigenes EM1 mutant… · 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 3BMW · PDBe 3BMW · UniProt P26827
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