MolNFT v1 · #48027 · protein
Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog
2PGJ · ADP-ribosyl cyclase 1: “Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable…”. X-ray diffraction, 1 ligand (N1C), 7 pockets (best druggability 0.74). MolNFT v1 #48027 on GenesisL1: 3D…
- PDB
- 2PGJ
- 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
- N1C
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ADP-ribosyl cyclase 1 (EC 3.2.2.5) | protein | 252 | 44% helix, 16% strand | P28907 |
Ligands and binding sites
- N1C · N1-cyclic inosine 5'-diphosphoribose · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 636 | 0.74 | 0.81 | 73 | N1C |
| 2 | 115 | 0.58 | 0.84 | 17 | empty |
| 3 | 243 | 0.57 | 0.78 | 37 | empty |
| 4 | 105 | 0.52 | 0.82 | 13 | empty |
| 5 | 106 | 0.37 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 602 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 2PGJ · Catalysis associated conformational changes revealed by human cd38 complexed with a… · 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 0.98
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 2PGJ · PDBe 2PGJ · UniProt P28907
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