MolNFT v1 · #15207 · protein
Crystal structure of substrate complex of putative pteridine reductase 2 (PTR2) from trypanosoma cruzi
1MXH: “Crystal structure of substrate complex of putative pteridine reductase 2 (PTR2) from trypanosoma cruzi”. X-ray diffraction, 2 ligands (NAP, DHF), 10 pockets (best druggability 0.82). MolNFT v1 #15207 on GenesisL1: 3D structure…
- PDB
- 1MXH
- Type
- protein
- Length
- 992 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase 2
- UniProt
- Q8I814
- Ligands
- NAP, DHF
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Pteridine reductase 2 | protein | 248 | 49% helix, 16% strand | Q8I814 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- DHF · Dihydrofolic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1026 | 0.82 | 0.83 | 76 | empty |
| 2 | 655 | 0.78 | 0.83 | 51 | NAP, DHF |
| 3 | 654 | 0.77 | 0.83 | 53 | NAP, DHF |
| 4 | 651 | 0.77 | 0.82 | 52 | NAP, DHF |
| 5 | 644 | 0.76 | 0.82 | 50 | NAP, DHF |
Interfaces
6 interfaces between chains.
- C–D · 1804 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1789 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 1459 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 1456 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 619 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 1MXH · Crystal Structure of Substrate Complex of Putative Pteridine Reductase 2 (PTR2) from… · 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 Q8I814
- Elsewhere: RCSB PDB 1MXH · PDBe 1MXH · UniProt Q8I814
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