MolNFT v1 · #54432 · protein
Functional and structural analyses of N-acylsulfonamide- linked dinucleoside inhibitors of ribonuclease a
2XOI · Ribonuclease pancreatic: “Functional and structural analyses of N-acylsulfonamide- linked dinucleoside inhibitors of ribonuclease a”. X-ray diffraction, 1 ligand (SFB), 2 pockets (best druggability 0.49). MolNFT v1 #54432 on…
- PDB
- 2XOI
- Type
- protein
- Length
- 245 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ribonuclease pancreatic
- EC
- 3.1.27.5
- UniProt
- P61823
- Ligands
- SFB
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ribonuclease pancreatic (EC 3.1.27.5) | protein | 123 | 21% helix, 36% strand | P61823 |
| B | Ribonuclease pancreatic (EC 3.1.27.5) | protein | 122 | 21% helix, 36% strand | P61823 |
Ligands and binding sites
- SFB · (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methylsulfonyl]-3,4-dihydroxy-oxolane-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 197 | 0.49 | 0.76 | 29 | empty |
| 2 | 61 | 0.36 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 330 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2XOI · Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of… · 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 P61823
- Elsewhere: RCSB PDB 2XOI · PDBe 2XOI · UniProt P61823
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