MolNFT v1 · #78159 · protein
Crystal structure of human chymase with benzimidazolone inhibitor
3S0N: “Crystal structure of human chymase with benzimidazolone inhibitor”. X-ray diffraction, 3 ligands (0BB, NAG, ZN), 2 pockets (best druggability 0.53). MolNFT v1 #78159 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3S0N
- 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
- 0BB, NAG, ZN
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 9% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chymase (EC 3.4.21.39) | protein | 226 | 9% helix, 39% strand | P23946 |
Ligands and binding sites
- 0BB · 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 187 | 0.53 | 0.78 | 44 | 0BB |
| 2 | 51 | 0.41 | 0.82 | 13 | empty |
Modifications
Observed in the structure: 2 glycan, 1 disulfide (N-glycosylation, disulfide).
Compared structures
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 3S0N · PDBe 3S0N · UniProt P23946
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