MolNFT v1 · #101575 · protein
Predicting protein conformational response in prospective ligand discovery.
4NVI · Cytochrome C peroxidase: “Predicting protein conformational response in prospective ligand discovery.”. X-ray diffraction, 3 ligands (HEM, 2NW, PO4), 2 pockets (best druggability 0.82). MolNFT v1 #101575 on GenesisL1: 3D structure…
- PDB
- 4NVI
- Type
- protein
- Length
- 289 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome C peroxidase
- UniProt
- B3LRE1
- Ligands
- HEM, 2NW, PO4
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Cytochrome C peroxidase | protein | 289 | 51% helix, 8% strand | B3LRE1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains B
- 2NW · 3-bromoquinolin-4-amine · ligand · chains B
- PO4 · Phosphate ion · ion · 4 copies · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 455 | 0.82 | 0.89 | 61 | HEM, 2NW, PO4 |
| 2 | 88 | 0.40 | 0.77 | 18 | PO4 |
Compared structures
- 4NVI · Predicting protein conformational response in prospective ligand discovery. · the same entry in another collection · chain B against B, 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 B3LRE1
- Elsewhere: RCSB PDB 4NVI · PDBe 4NVI · UniProt B3LRE1
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