MolNFT v1 · #74327 · protein
Crystal structure of CALG1, calicheamicin glycostyltransferase, tdp and calicheamicin ALPHA3I bound form
3OTH: “Crystal structure of CALG1, calicheamicin glycostyltransferase, tdp and calicheamicin ALPHA3I bound form”. X-ray diffraction, 2 ligands (TYD, CLJ), 3 pockets (best druggability 0.87). MolNFT v1 #74327 on GenesisL1: 3D structure…
- PDB
- 3OTH
- Type
- protein
- Length
- 783 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALG1
- UniProt
- Q8KNF2
- Ligands
- TYD, CLJ
- Pockets
- 3 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALG1 | protein | 395 | 47% helix, 14% strand | Q8KNF2 |
| B | CALG1 | protein | 388 | 48% helix, 14% strand | Q8KNF2 |
Ligands and binding sites
- TYD · Thymidine-5'-diphosphate · ligand · 2 copies · chains A, B
- CLJ · Calicheamicin alpha3I · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.87 | 0.88 | 136 | TYD |
| 2 | 830 | 0.83 | 0.85 | 92 | TYD, CLJ |
| 3 | 64 | 0.27 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1031 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 3OTH · Crystal Structure of CalG1, Calicheamicin Glycostyltransferase, TDP and calicheamicin… · the same entry in another collection · 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 Q8KNF2
- Elsewhere: RCSB PDB 3OTH · PDBe 3OTH · UniProt Q8KNF2
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