MolNFT v1 · #88157 · protein
Crystal structure of pteridine reductase 1 (PTR1) from trypanosoma brucei in ternary complex with cofactor and inhibitor
4CME: “Crystal structure of pteridine reductase 1 (PTR1) from trypanosoma brucei in ternary complex with cofactor…”. X-ray diffraction, 2 ligands (NAP, KTZ), 8 pockets (best druggability 0.83). MolNFT v1 #88157 on GenesisL1: 3D structure…
- PDB
- 4CME
- Type
- protein
- Length
- 997 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase 1
- EC
- 1.5.1.33
- UniProt
- O76290
- Ligands
- NAP, KTZ
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Pteridine reductase 1 (EC 1.5.1.33) | protein | 249 | 49% helix, 15% strand | O76290 |
| C | Pteridine reductase 1 (EC 1.5.1.33) | protein | 250 | 47% helix, 15% strand | O76290 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- KTZ · N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1172 | 0.83 | 0.85 | 67 | empty |
| 2 | 609 | 0.76 | 0.82 | 48 | NAP, KTZ |
| 3 | 596 | 0.75 | 0.82 | 49 | NAP, KTZ |
| 4 | 599 | 0.74 | 0.81 | 49 | NAP, KTZ |
| 5 | 599 | 0.74 | 0.81 | 47 | NAP, KTZ |
Interfaces
6 interfaces between chains.
- A–C · 1852 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 1837 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 1404 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1403 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 556 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 4CME · Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary… · the same entry in another collection · chain A against A, 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 O76290
- Elsewhere: RCSB PDB 4CME · PDBe 4CME · UniProt O76290
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.