Binding Site Information of Target

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Target 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
Drug Binding Sites of Target  Top
Ligand Name: Epinephrine Ligand Info
Structure Description Structure of human I113T SOD1 complexed with adrenaline in the p21 space group. PDB:4A7U
Method X-ray diffraction Resolution 0.98 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)
GLU21
3.190
GLN22
3.536
LYS23
2.993
ASN26
2.685
GLY27
3.510
PRO28
2.767
VAL29
3.819
LYS30
3.750
Residue
Distance (Å)
TRP32
3.689
GLU100
2.558
SER102
2.678
VAL103
3.230
ILE104
4.390
SER105
4.712
HIS110
3.583
Ligand Name: Dopamine Ligand Info
Structure Description Structure of human I113T SOD1 mutant complexed with dopamine in the p21 space group PDB:4A7V
Method X-ray diffraction Resolution 1.00 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)
GLU21
3.193
GLN22
3.501
LYS23
3.048
PRO28
2.765
Residue
Distance (Å)
VAL29
4.149
LYS30
3.646
GLU100
2.562
Ligand Name: Isoproterenol Ligand Info
Structure Description Structure of human I113T SOD1 mutant complexed with isoproteranol in the p21 space group PDB:4A7T
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FW or .5FW2 or .5FW3 or :35FW;style chemicals stick;color identity;select .A:19 or .A:21 or .A:22 or .A:23 or .A:28 or .A:29 or .A:30 or .A:32 or .A:90 or .A:91 or .A:92 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 5-fluorouridine Ligand Info
Structure Description Structure of human I113T SOD1 mutant complexed with 5-Fluorouridine in the p21 space group PDB:4A7S
Method X-ray diffraction Resolution 1.06 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5UD or .5UD2 or .5UD3 or :35UD;style chemicals stick;color identity;select .A:21 or .A:30 or .A:31 or .A:32 or .A:97 or .A:98; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU21
4.474
LYS30
2.066
VAL31
4.917
Residue
Distance (Å)
TRP32
3.090
VAL97
4.976
SER98
2.336
Ligand Name: L-methionine Ligand Info
Structure Description L38V SOD1 mutant complexed with L-methionine. PDB:2WZ5
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [2]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGVTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MET or .MET2 or .MET3 or :3MET;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:98 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS30
3.089
VAL31
2.848
TRP32
3.815
Residue
Distance (Å)
SER98
3.154
ILE99
2.648
GLU100
2.991
Ligand Name: Cysteine Sulfenic Acid Ligand Info
Structure Description L38V SOD1 mutant complexed with UMP PDB:2WYZ
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [2]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGVTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
IIGRTLVVHE
121
KADDLGKGGN
131
EESTKTGNAG
141
SRLACGVIGI
151

AQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:64 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:112 or .A:113 or .A:115; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE64
3.708
SER105
3.257
LEU106
3.223
SER107
3.714
GLY108
2.987
Residue
Distance (Å)
ASP109
3.226
HIS110
1.349
ILE112
1.339
ILE113
3.391
ARG115
3.221
Ligand Name: Uridine-5'-Monophosphate Ligand Info
Structure Description L38V SOD1 mutant complexed with UMP PDB:2WYZ
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [2]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGVTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
IIGRTLVVHE
121
KADDLGKGGN
131
EESTKTGNAG
141
SRLACGVIGI
151

AQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U5P or .U5P2 or .U5P3 or :3U5P;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:76 or .A:126 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY73
3.096
PRO74
3.196
LYS75
2.800
Residue
Distance (Å)
ASP76
2.949
LEU126
3.618
LYS128
3.859
Ligand Name: Propanoic acid Ligand Info
Structure Description Complex of human Cu,Zn SOD1 with the human copper chaperone for SOD1 in a compact conformation PDB:6FP6
Method X-ray diffraction Resolution 3.00 Å Mutation Yes [3]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFHVHEF
50

GDNTAGATSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLAAGVIG
150

IAQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PPI or .PPI2 or .PPI3 or :3PPI;style chemicals stick;color identity;select .A:23 or .A:24 or .A:26 or .A:105 or .A:107 or .A:108 or .A:109 or .A:110; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS23
4.207
GLU24
3.571
ASN26
3.261
SER105
4.734
Residue
Distance (Å)
SER107
4.374
GLY108
4.510
ASP109
3.916
HIS110
3.509
Ligand Name: N-[(4-chlorophenyl)methyl]-2-selanylbenzamide Ligand Info
Structure Description A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 4 PDB:6SPI
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQW or .LQW2 or .LQW3 or :3LQW;style chemicals stick;color identity;select .A:2 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:113 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR2
3.301
LEU106
3.995
SER107
4.067
GLY108
2.895
Residue
Distance (Å)
ASP109
4.029
CYS111
1.931
ILE113
3.977
ILE151
3.687
Ligand Name: 4-(4-Methyl-1,4-Diazepan-1-Yl)quinazoline Ligand Info
Structure Description Structure of human I113T SOD1 mutant complexed with 4-(4-methyl-1,4- diazepan-1-yl)quinazoline in the p21 space group. PDB:4A7Q
Method X-ray diffraction Resolution 1.22 Å Mutation Yes [5]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4MQ or .4MQ2 or .4MQ3 or :34MQ;style chemicals stick;color identity;select .A:21 or .A:30 or .A:32 or .A:98; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU21
3.933
LYS30
3.555
Residue
Distance (Å)
TRP32
3.409
SER98
3.677
Ligand Name: 4-(4-Methylpiperazin-1-yl)quinazoline Ligand Info
Structure Description Structure of human I113T SOD1 mutant complexed with 4-methylpiperazin- 1-yl)quinazoline in the p21 space group. PDB:4A7G
Method X-ray diffraction Resolution 1.24 Å Mutation Yes [5]
PDB Sequence
> Chain A
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSTE
100

DSVISLSGDH
110
CITGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
> Chain F
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12I or .12I2 or .12I3 or :312I;style chemicals stick;color identity;select .A:21 or .A:22 or .A:25 or .A:26 or .A:27 or .A:28 or .A:30 or .A:32 or .A:98 or .A:102 or .A:103 or .A:104 or .A:105 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .F:21 or .F:23 or .F:30 or .F:32 or .F:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU21[A]
3.210
GLN22[A]
4.093
SER25[A]
3.357
ASN26[A]
3.377
GLY27[A]
3.552
PRO28[A]
4.519
LYS30[A]
3.588
TRP32[A]
3.288
SER98[A]
3.400
SER102[A]
2.808
VAL103[A]
3.590
ILE104[A]
4.533
Residue
Distance (Å)
SER105[A]
3.113
SER107[A]
3.022
GLY108[A]
3.762
ASP109[A]
3.214
HIS110[A]
2.952
CYS111[A]
4.537
GLU21[F]
3.826
LYS23[F]
4.533
LYS30[F]
3.986
TRP32[F]
3.301
SER98[F]
4.188
Ligand Name: N-Phenyl-2-mercaptobenzamide Ligand Info
Structure Description SOD1 bound to Ebsulfur PDB:5O3Y
Method X-ray diffraction Resolution 1.30 Å Mutation No [6]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JK or .9JK2 or .9JK3 or :39JK;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.439
SER107
3.571
GLY108
3.331
Residue
Distance (Å)
ASP109
4.907
CYS111
2.030
ILE113
3.212
Ligand Name: N-phenyl-2-selanylbenzamide Ligand Info
Structure Description SOD1 bound to Ebselen PDB:5O40
Method X-ray diffraction Resolution 1.50 Å Mutation No [6]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JT or .9JT2 or .9JT3 or :39JT;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.420
SER107
3.672
GLY108
3.529
Residue
Distance (Å)
ASP109
4.925
CYS111
1.866
ILE113
3.178
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 4-(4-Methyl-1,4-Diazepan-1-Yl)-2-(Trifluoromethyl)quinazoline Ligand Info
Structure Description G93A SOD1 mutant complexed with Quinazoline. PDB:2WZ6
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [2]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDAVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZO0 or .ZO02 or .ZO03 or :3ZO0;style chemicals stick;color identity;select .A:21 or .A:30 or .A:31 or .A:32 or .A:97 or .A:98 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU21
3.409
LYS30
2.897
VAL31
3.297
TRP32
3.432
Residue
Distance (Å)
VAL97
4.344
SER98
2.891
ILE99
2.973
GLU100
3.851
Ligand Name: 2-Methoxy-5-methylaniline Ligand Info
Structure Description L38V SOD1 mutant complexed with aniline. PDB:2WZ0
Method X-ray diffraction Resolution 1.72 Å Mutation Yes [2]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGVTE
40
GLHGFHVHEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDEERH
80
VGDLGNVTAD
90
KDGVADVSIE
100

DSVISLSGDH
110
CIIGRTLVVH
120
EKADDLGKGG
130
NEESTKTGNA
140
GSRLACGVIG
150

IAQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZT or .ZZT2 or .ZZT3 or :3ZZT;style chemicals stick;color identity;select .A:30 or .A:32 or .A:97 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS30
4.983
TRP32
3.331
Residue
Distance (Å)
VAL97
4.679
SER98
2.836
Ligand Name: Pentasulfide-sulfur Ligand Info
Structure Description Polysulfane Bridge in Cu-Zn Superoxide Dismutase PDB:3K91
Method X-ray diffraction Resolution 1.75 Å Mutation Yes [7]
PDB Sequence
ATKAVCVLKG
10
DGPVQGIINF
20
EQKESNGPVK
30
VWGSIKGLTE
40
GLHGFRVQEF
50

GDNTAGCTSA
60
GPHFNPLSRK
70
HGGPKDRHVG
82
DLGNVTADKD
92
GVADVSIEDS
102

VISLSGDHCI
112
IGRTLVVHEK
122
ADDLGKGEST
135
KTGNAGSRLA
145
CGVIGIAQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PS5 or .PS52 or .PS53 or :3PS5;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.437
SER107
3.815
GLY108
4.750
Residue
Distance (Å)
CYS111
2.031
ILE113
3.756
Ligand Name: Dichloro(1,2-diaminocyclohexane)platinum (II) Ligand Info
Structure Description Human apo-SOD1 bound to PtCl2(1R,2R-1,4-DACH PDB:6FFK
Method X-ray diffraction Resolution 1.94 Å Mutation No [8]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7Z or .D7Z2 or .D7Z3 or :3D7Z;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:111 or .A:113 or .A:115; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.052
SER107
3.410
GLY108
3.833
Residue
Distance (Å)
CYS111
2.341
ILE113
3.648
ARG115
3.898
Ligand Name: 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide Ligand Info
Structure Description A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 6 PDB:6SPK
Method X-ray diffraction Resolution 2.77 Å Mutation Yes [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQN or .LQN2 or .LQN3 or :3LQN;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:111 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.887
SER107
3.976
GLY108
4.279
Residue
Distance (Å)
CYS111
2.346
ILE113
3.717
Ligand Name: Tetrasulfane Ligand Info
Structure Description Structure of human SOD1 complexed with isoproteranol in C2221 space group PDB:5YTU
Method X-ray diffraction Resolution 1.90 Å Mutation No [9]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S4P or .S4P2 or .S4P3 or :3S4P;style chemicals stick;color identity;select .A:106 or .A:111 or .A:112 or .A:113 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
4.814
CYS111
2.751
ILE112
4.966
Residue
Distance (Å)
ILE113
3.410
ILE151
4.400
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: Tris(hydroxyethyl)aminomethane Ligand Info
Structure Description Structure of human SOD1 complexed with isoproteranol in C2221 space group PDB:5YTU
Method X-ray diffraction Resolution 1.90 Å Mutation No [9]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TAM or .TAM2 or .TAM3 or :3TAM;style chemicals stick;color identity;select .A:48 or .A:63 or .A:120 or .A:137 or .A:141 or .A:142 or .A:143; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS48
3.246
HIS63
3.679
HIS120
3.237
THR137
3.730
Residue
Distance (Å)
GLY141
3.501
SER142
3.149
ARG143
2.810
Ligand Name: (S)-2-Amino-4-bromopent-4-enoic acid Ligand Info
Structure Description Curved pair of sheets formed from SOD1 residues 28-38 with familial mutation G37R. PDB:6B79
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [10]
PDB Sequence
KKVWGSIKRL
11
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A8E or .A8E2 or .A8E3 or :3A8E;style chemicals stick;color identity;select .A:1 or .A:3 or .A:4; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS1
1.342
LYS3
1.348
Residue
Distance (Å)
VAL4
3.675
Ligand Name: orange G free acid Ligand Info
Structure Description Curved pair of sheets formed from SOD1 residues 28-38 with familial mutation G37R. PDB:6B79
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [10]
PDB Sequence
KKVWGSIKRL
11
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORA or .ORA2 or .ORA3 or :3ORA;style chemicals stick;color identity;select .A:3 or .A:4 or .A:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS3
2.763
VAL4
3.688
Residue
Distance (Å)
TRP5
2.958
Ligand Name: ~{N}-pyridin-2-yl-2-selanyl-benzamide Ligand Info
Structure Description A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 1 PDB:6SPJ
Method X-ray diffraction Resolution 1.97 Å Mutation Yes [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LR2 or .LR22 or .LR23 or :3LR2;style chemicals stick;color identity;select .A:106 or .A:107 or .A:108 or .A:111 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU106
3.633
SER107
3.628
GLY108
3.251
Residue
Distance (Å)
CYS111
2.347
ILE113
3.612
References  Top
REF 1 Ligand binding and aggregation of pathogenic SOD1. Nat Commun. 2013;4:1758.
REF 2 Structural discovery of small molecule binding sites in Cu-Zn human superoxide dismutase familial amyotrophic lateral sclerosis mutants provides insights for lead optimization. J Med Chem. 2010 Feb 11;53(3):1402-6.
REF 3 Molecular recognition and maturation of SOD1 by its evolutionarily destabilised cognate chaperone hCCS. PLoS Biol. 2019 Feb 8;17(2):e3000141.
REF 4 Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy. Commun Biol. 2020 Mar 5;3(1):97.
REF 5 X-ray crystallography and computational docking for the detection and development of protein-ligand interactions. Curr Med Chem. 2013;20(4):569-75.
REF 6 The cysteine-reactive small molecule ebselen facilitates effective SOD1 maturation. Nat Commun. 2018 Apr 27;9(1):1693.
REF 7 Characterization of a covalent polysulfane bridge in copper-zinc superoxide dismutase. Biochemistry. 2010 Feb 16;49(6):1191-8.
REF 8 Interaction of Half Oxa-/Half cis-Platin Complex with Human Superoxide Dismutase and Induced Reduction of Neurotoxicity. ACS Med Chem Lett. 2018 Oct 1;9(11):1094-1098.
REF 9 Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation. FEBS Lett. 2018 May;592(10):1725-1737.
REF 10 Atomic structures of corkscrew-forming segments of SOD1 reveal varied oligomer conformations. Protein Sci. 2018 Jul;27(7):1231-1242.

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