MolNFT v1 · #77888 · protein
Crystal structure of CALG2, calicheamicin glycosyltransferase, tdp and calicheamicin T0 bound form
3RSC: “Crystal structure of CALG2, calicheamicin glycosyltransferase, tdp and calicheamicin T0 bound form”. X-ray diffraction, 3 ligands (TYD, C0T, PO4), 5 pockets (best druggability 0.87). MolNFT v1 #77888 on GenesisL1: 3D structure…
- PDB
- 3RSC
- Type
- protein
- Length
- 794 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALG2
- UniProt
- Q8KNE0
- Ligands
- TYD, C0T, PO4
- Pockets
- 5 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | CALG2 | protein | 397 | 48% helix, 15% strand | Q8KNE0 |
Ligands and binding sites
- TYD · Thymidine-5'-diphosphate · ligand · 2 copies · chains A, B
- C0T · Calicheamicin T0 · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.87 | 0.88 | 116 | TYD, C0T |
| 2 | 892 | 0.86 | 0.88 | 71 | TYD, C0T |
| 3 | 95 | 0.34 | 0.74 | 19 | empty |
| 4 | 73 | 0.32 | 0.74 | 16 | empty |
| 5 | 52 | 0.26 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1188 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered).
Compared structures
- 3RSC · Crystal Structure of CalG2, Calicheamicin Glycosyltransferase, TDP and calicheamicin T0… · 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 Q8KNE0
- Elsewhere: RCSB PDB 3RSC · PDBe 3RSC · UniProt Q8KNE0
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