MolNFT v1 · #14586 · protein
High resolution crystal structure analysis of cruzain non-covalently bound to a hydroxymethyl ketone inhibitor (II)
1ME3 · Cruzipain: “High resolution crystal structure analysis of cruzain non-covalently bound to a hydroxymethyl ketone…”. X-ray diffraction, 1 ligand (P10), 1 pocket (best druggability 0.34). MolNFT v1 #14586 on GenesisL1: 3D structure…
- PDB
- 1ME3
- Type
- protein
- Length
- 215 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cruzipain
- EC
- 3.4.22.-
- UniProt
- P25779
- Ligands
- P10
- Pockets
- 1 · best druggability 0.34
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cruzipain (EC 3.4.22.-) | protein | 215 | 26% helix, 24% strand | P25779 |
Ligands and binding sites
- P10 · [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester · 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 | 68 | 0.34 | 0.76 | 17 | P10 |
Modifications
Observed in the structure: 3 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 1ME3 · High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A… · the same entry in another collection · chain A against A, TM-score 1.00
- P25779 · AlphaFold monomer V2.0 prediction for cruzipain (P25779) · 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 P25779
- Elsewhere: RCSB PDB 1ME3 · PDBe 1ME3 · UniProt P25779
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