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Structure of oye from geobacillus kaustophilus, orthorhombic crystal form

Analyse Structure of oye from geobacillus kaustophilus, orthorhombic crystal form in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3GR8
Type
protein
Length
680 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
NADPH dehydrogenase
EC
1.6.99.1
UniProt
Q5KXG9
Ligands
FMN, SO4
Pockets
4 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BNADPH dehydrogenase (EC 1.6.99.1)protein34037% helix, 16% strandQ5KXG9

Ligands and binding sites

  • FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
  • SO4 · Sulfate ion · ion · chains A, B
  • BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12330.560.7837FMN
22150.550.7941empty
32430.550.7737FMN
41890.430.7327BTB

Interfaces

1 interface between chains.

  • A–B · 533 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

  • 3GR8 · Structure of OYE from Geobacillus kaustophilus, orthorhombic crystal form · the same entry in another collection · chain A against A, TM-score 1.00
  • Q5KXG9 · AlphaFold monomer V2.0 prediction for NADPH dehydrogenase (Q5KXG9) · a predicted model of the same protein · chain A against A, TM-score 1.00

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