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 Isoproterenol Ligand Info
Canonical SMILES CC(C)NCC(C1=CC(=C(C=C1)O)O)O
InChI 1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChIKey JWZZKOKVBUJMES-UHFFFAOYSA-N
PubChem Compound ID 3779
Drug Binding Sites of Target  Top
PDB ID: 4A7T      Structure of human I113T SOD1 mutant complexed with isoproteranol in the p21 space group
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [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
CITGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Residue
Distance (Å)
ASN19
3.842
GLU21
3.026
GLN22
3.463
LYS23
2.986
PRO28
2.816
VAL29
3.976
Residue
Distance (Å)
LYS30
3.659
TRP32
3.133
ASP90
3.895
LYS91
3.548
ASP92
3.593
GLU100
2.417
PDB ID: 5YTU      Structure of human SOD1 complexed with isoproteranol in C2221 space group
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
MATKAVCVLK
9
GDGPVQGIIN
19
FEQKESNGPV
29
KVWGSIKGLT
39
EGLHGFHVHE
49

FGDNTAGCTS
59
AGPHFNPLSR
69
KHGGPKDEER
79
HVGDLGNVTA
89
DKDGVADVSI
99

EDSVISLSGD
109
HCIIGRTLVV
119
HEKADDLGKG
129
GNEESTKTGN
139
AGSRLACGVI
149

GIAQ
Residue
Distance (Å)
ASP11
3.545
GLY12
3.715
Residue
Distance (Å)
PRO13
3.634
References  Top
REF 1 Ligand binding and aggregation of pathogenic SOD1. Nat Commun. 2013;4:1758.
REF 2 Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation. FEBS Lett. 2018 May;592(10):1725-1737.

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