MolNFT v1 · #106276 · protein
Crystal structure of human carnosinase-2 (CN2) in complex with inhibitor, bestatin at 2.25 a
4RUH · Cytosolic non-specific dipeptidase: “Crystal structure of human carnosinase-2 (CN2) in complex with inhibitor, bestatin at 2.25 a”. X-ray diffraction, 2 ligands (BES, MN), 11 pockets (best druggability 0.79). MolNFT v1 #106276 on…
- PDB
- 4RUH
- Type
- protein
- Length
- 911 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytosolic non-specific dipeptidase
- EC
- 3.4.13.18
- UniProt
- Q96KP4
- Ligands
- BES, MN
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytosolic non-specific dipeptidase (EC 3.4.13.18) | protein | 458 | 36% helix, 24% strand | Q96KP4 |
| B | Cytosolic non-specific dipeptidase (EC 3.4.13.18) | protein | 453 | 36% helix, 24% strand | Q96KP4 |
Ligands and binding sites
- BES · 2-(3-amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 145 | 0.79 | 0.96 | 42 | BES |
| 2 | 84 | 0.73 | 0.97 | 29 | BES, MN |
| 3 | 459 | 0.68 | 0.79 | 62 | empty |
| 4 | 456 | 0.67 | 0.79 | 66 | GOL |
| 5 | 155 | 0.62 | 0.84 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 3829 Ų buried · 66 hydrogen bonds · protein-protein
Compared structures
- 4RUH · Crystal structure of Human Carnosinase-2 (CN2) in complex with inhibitor, Bestatin at… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96KP4 · AlphaFold monomer V2.0 prediction for cytosolic non-specific dipeptidase (Q96KP4) · 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 Q96KP4
- Elsewhere: RCSB PDB 4RUH · PDBe 4RUH · UniProt Q96KP4
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