MolNFT v1 · #110017 · protein
Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6- TRICHLOROBENZYL)AMINO]QUINOLINE-8-carboxamide]
4XJS · ADP-ribosyl CYCLASE/CYCLIC ADP-ribose hydrolase 1: “Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6…”. X-ray diffraction, 2 ligands (733, HSX), 3 pockets (best druggability 0.55). MolNFT v1 #110017 on GenesisL1…
- PDB
- 4XJS
- Type
- protein
- Length
- 239 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ADP-ribosyl CYCLASE/CYCLIC ADP-ribose hydrolase 1
- EC
- 3.2.2.6, 2.4.99.20
- UniProt
- P28907
- Ligands
- 733, HSX
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ADP-ribosyl CYCLASE/CYCLIC ADP-ribose hydrolase 1 (EC 3.2.2.6, 2.4.99.20) | protein | 239 | 45% helix, 15% strand | P28907 |
Ligands and binding sites
- 733 · 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide · ligand · chains A
- HSX · 5-O-phosphono-alpha-D-ribofuranose · ligand · chains A
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 | 278 | 0.55 | 0.76 | 40 | 733, HSX |
| 2 | 54 | 0.52 | 0.88 | 19 | empty |
| 3 | 65 | 0.28 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 5 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 4XJS · Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]q… · 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 4XJS · PDBe 4XJS · UniProt P28907
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