Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T22977 Target Info
Target Name Superoxide dismutase Cu-Zn (SOD Cu-Zn)
Synonyms hSod1; Superoxide dismutase [Cu-Zn]; Superoxide dismutase 1; Superoxide dismutase
Target Type Clinical trial Target
Gene Name SOD1
Biochemical Class Superoxide dismutase/reductase
UniProt ID
SODC_HUMAN
Ligand General Information  Top
Ligand Name N-phenyl-2-selanylbenzamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2[SeH]
InChI 1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
InChIKey PVPUYGNPKBMXGO-UHFFFAOYSA-N
PubChem Compound ID 126410
Drug Binding Sites of Target  Top
PDB ID: 5O40      SOD1 bound to Ebselen
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Residue
Distance (Å)
LEU106
3.420
SER107
3.672
GLY108
3.529
Residue
Distance (Å)
ASP109
4.925
CYS111
1.866
ILE113
3.178
PDB ID: 6SPH      A4V MUTANT OF HUMAN SUPEROXIDE DISMUTASE 1 WITH EBSELEN BOND IN C2 SPACE GROUP
Method X-ray diffraction Resolution 2.25 Å Mutation Yes [2]
PDB Sequence
ATKVVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Residue
Distance (Å)
LEU106
3.759
SER107
3.805
GLY108
3.630
Residue
Distance (Å)
ASP109
3.323
CYS111
2.596
ILE113
3.779
References  Top
REF 1 The cysteine-reactive small molecule ebselen facilitates effective SOD1 maturation. Nat Commun. 2018 Apr 27;9(1):1693.
REF 2 Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy. Commun Biol. 2020 Mar 5;3(1):97.

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