MolNFT v1 · #77768 · protein
Crystal structure of human CD38 in complex with compound cz-46
3ROQ · ADP-ribosyl cyclase 1: “Crystal structure of human CD38 in complex with compound cz-46”. X-ray diffraction, 1 ligand (46Z), 6 pockets (best druggability 0.77). MolNFT v1 #77768 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3ROQ
- Type
- protein
- Length
- 502 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
- 46Z
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ADP-ribosyl cyclase 1 (EC 3.2.2.5) | protein | 252 | 43% helix, 16% strand | P28907 |
| B | ADP-ribosyl cyclase 1 (EC 3.2.2.5) | protein | 250 | 43% helix, 14% strand | P28907 |
Ligands and binding sites
- 46Z · (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate · ligand · 2 copies · chains A, 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1041 | 0.77 | 0.79 | 111 | 46Z |
| 2 | 106 | 0.58 | 0.85 | 18 | empty |
| 3 | 85 | 0.56 | 0.86 | 15 | empty |
| 4 | 68 | 0.37 | 0.78 | 17 | empty |
| 5 | 72 | 0.37 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 569 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 3ROQ · Crystal structure of human CD38 in complex with compound CZ-46 · 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 A 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 3ROQ · PDBe 3ROQ · UniProt P28907
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