MolNFT v1 · #54440 · protein

Crystal structure of pteridine reductase (PTR1) from leishmania donovani

2XOX: “Crystal structure of pteridine reductase (PTR1) from leishmania donovani”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.66). MolNFT v1 #54440 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2XOX
Type: protein
Length: 432 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pteridine reductase
EC: 1.5.1.33
UniProt: Q6QDB5
Ligands: SO4
Pockets: 8 · best druggability 0.66

Structure

x-ray diffraction · 2 distinct chains · 52% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pteridine reductase (EC 1.5.1.33)	protein	216	52% helix, 17% strand	Q6QDB5
B	Pteridine reductase (EC 1.5.1.33)	protein	216	52% helix, 18% strand	Q6QDB5

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains A, B

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

Pockets

8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	341	0.66	0.81	40	SO4
2	205	0.57	0.80	32	SO4
3	117	0.42	0.76	20	empty
4	114	0.42	0.76	22	empty
5	84	0.40	0.78	23	empty

Interfaces

1 interface between chains.

A–B · 817 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

2XOX · Crystal structure of pteridine reductase (PTR1) from Leishmania donovani · 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 Q6QDB5
Elsewhere: RCSB PDB 2XOX · PDBe 2XOX · UniProt Q6QDB5

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