MolNFT v1 · #15205 · protein

Crystal structure of inhibitor complex of putative pteridine reductase 2 (PTR2) from trypanosoma cruzi

1MXF: “Crystal structure of inhibitor complex of putative pteridine reductase 2 (PTR2) from trypanosoma cruzi”. X-ray diffraction, 2 ligands (NDP, MTX), 7 pockets (best druggability 0.80). MolNFT v1 #15205 on GenesisL1: 3D structure…

PDB: 1MXF
Type: protein
Length: 988 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pteridine reductase 2
UniProt: Q8I814
Ligands: NDP, MTX
Pockets: 7 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Pteridine reductase 2	protein	247	49% helix, 15% strand	Q8I814

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
MTX · Methotrexate · ligand · 4 copies · chains A, D, B, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	899	0.80	0.82	73	empty
2	661	0.76	0.82	49	NDP, MTX
3	633	0.76	0.82	49	NDP, MTX
4	633	0.76	0.82	49	NDP, MTX
5	660	0.76	0.81	50	NDP, MTX

Interfaces

6 interfaces between chains.

C–D · 1829 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1795 Å² buried · 12 hydrogen bonds · protein-protein
B–D · 1454 Å² buried · 10 hydrogen bonds · protein-protein
A–C · 1447 Å² buried · 13 hydrogen bonds · protein-protein
A–D · 611 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified (engineered).

Compared structures

1MXF · Crystal Structure of Inhibitor 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 1MXF · PDBe 1MXF · UniProt Q8I814

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.