MolNFT v1 · #39500 · protein
Discovery of potent, orally active, nonpeptide inhibitors of human mast cell chymase by using structure-based drug design
2HVX: “Discovery of potent, orally active, nonpeptide inhibitors of human mast cell chymase by using structure-based…”. X-ray diffraction, 1 ligand (DRX), 1 pocket (best druggability 0.44). MolNFT v1 #39500 on GenesisL1: 3D structure…
- PDB
- 2HVX
- Type
- protein
- Length
- 226 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chymase
- EC
- 3.4.21.39
- UniProt
- P23946
- Ligands
- DRX
- Pockets
- 1 · best druggability 0.44
Structure
x-ray diffraction · 1 distinct chain · 9% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chymase (EC 3.4.21.39) | protein | 226 | 9% helix, 35% strand | P23946 |
Ligands and binding sites
- DRX · [(1S)-1-(5-chloro-1-benzothien-3-yl)-2-(2-naphthylamino)-2-oxoethyl]phosphonic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 139 | 0.44 | 0.76 | 29 | DRX |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2HVX · Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase by… · the same entry in another collection · chain A against A, TM-score 1.00
- P23946 · AlphaFold monomer V2.0 prediction for chymase (P23946) · 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 P23946
- Elsewhere: RCSB PDB 2HVX · PDBe 2HVX · UniProt P23946
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