MolNFT v1 · #39823 · protein
Structural basis for the mechanistic understanding human CD38 controlled multiple catalysis
2I66 · ADP-ribosyl cyclase 1: “Structural basis for the mechanistic understanding human CD38 controlled multiple catalysis”. X-ray diffraction, 2 ligands (G1R, G2R), 6 pockets (best druggability 0.71). MolNFT v1 #39823 on GenesisL1: 3D…
- PDB
- 2I66
- Type
- protein
- Length
- 504 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ADP-ribosyl cyclase 1
- EC
- 3.2.2.5
- UniProt
- P28907
- Ligands
- G1R, G2R
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ADP-ribosyl cyclase 1 (EC 3.2.2.5) | protein | 252 | 44% helix, 13% strand | P28907 |
Ligands and binding sites
- G1R · [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · 3 copies · chains A, B
- G2R · [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 698 | 0.71 | 0.78 | 71 | G1R |
| 2 | 719 | 0.70 | 0.77 | 76 | G1R, G2R |
| 3 | 96 | 0.59 | 0.86 | 16 | empty |
| 4 | 97 | 0.50 | 0.82 | 14 | empty |
| 5 | 96 | 0.39 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 595 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 2I66 · Structural Basis for the Mechanistic Understanding Human CD38 Controlled Multiple… · the same entry in another collection · chain A against A, TM-score 1.00
- P28907 · AlphaFold monomer V2.0 prediction for ADP-ribosyl CYCLASE/CYCLIC ADP- ribose hydrolase 1… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P28907
- Elsewhere: RCSB PDB 2I66 · PDBe 2I66 · UniProt P28907
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