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Receptor
PDB id Resolution Class Description Source Keywords
2JAC 2.02 Å NON-ENZYME: OTHER GLUTAREDOXIN GRX1P C30S MUTANT FROM YEAST SACCHAROMYCES CEREVISIAE ELECTRON TRANSPORT REDOX-ACTIVE CENTER OXIDOREDUCTASE GLUGLUTAREDOXIN
Ref.: STRUCTURE OF GLUTAREDOXIN GRX1P C30S MUTANT FROM YE ACTA CRYSTALLOGR.,SECT.D V. 63 288 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:1000;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAC 2.02 Å NON-ENZYME: OTHER GLUTAREDOXIN GRX1P C30S MUTANT FROM YEAST SACCHAROMYCES CEREVISIAE ELECTRON TRANSPORT REDOX-ACTIVE CENTER OXIDOREDUCTASE GLUGLUTAREDOXIN
Ref.: STRUCTURE OF GLUTAREDOXIN GRX1P C30S MUTANT FROM YE ACTA CRYSTALLOGR.,SECT.D V. 63 288 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2JAC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2JAC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2JAC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAC; Ligand: GSH; Similar sites found with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 2jac.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5YWX GSH None
2 5YWX 93C None
3 3VPQ GSH None
4 4G10 GSH None
5 2GSQ GBI None
6 1U3I GSH None
7 5F06 GSH None
8 1YKJ PHB None
9 1YKJ FAD None
10 3N5O GSH None
11 1JG3 ADN None
12 3K87 FAD None
13 3ZOD FMN None
14 3ZOD HQE None
15 1K4M NAD None
16 2YC5 6BC None
17 1RPN NDP None
18 4YP5 NAP None
19 2APH AMU ALA GMA LYS DAL DAL NH2 None
20 2GCG NDP None
21 5N2I NAP None
22 2VO4 GTB 1.81818
23 1OYJ GSH 1.81818
24 1ZL9 GSH 1.81818
25 5FHI GSH 1.81818
26 3VWX GSH 2.72727
27 2V6K TGG 2.72727
28 4RI6 GSH 2.72727
29 1USF FMN 2.72727
30 1USF NAP 2.72727
31 1Q0H NDP 2.72727
32 1Q0H FOM 2.72727
33 1PD2 GSH 2.72727
34 2AG8 NAP 2.72727
35 4YCA NDP 2.72727
36 2C3Q GTX 2.72727
37 2D1S SLU 2.72727
38 5ZZ6 NAD 2.72727
39 4YH2 GSH 3.63636
40 5UUO GSH 3.63636
41 3C8E GSH 3.63636
42 2ON5 GSH 3.63636
43 3B1F NAD 3.63636
44 5Z20 NAI 3.63636
45 6GCB GSH 4.54545
46 2C80 GTX 4.54545
47 6F70 GSH 4.54545
48 4G19 GSH 4.54545
49 2P53 NNG 4.54545
50 3U2U UDP 4.54545
51 1CDO NAD 4.54545
52 3ABI NAD 4.54545
53 3BW2 FMN 4.54545
54 1H0H 2MD 4.54545
55 1Y1P NMN AMP PO4 4.54545
56 1JLV GSH 5.45455
57 5H81 NAP 5.45455
58 1PL6 NAD 5.45455
59 3LU1 NAD 5.45455
60 1PL6 572 5.45455
61 1LDN NAD 5.45455
62 1YKF NAP 5.45455
63 3JSX FAD 5.45455
64 2IXB A2G 5.63063
65 5G5F GSH 6.36364
66 5ECS GSH 6.36364
67 3IE3 N11 6.36364
68 3IE3 GSH 6.36364
69 3O76 GTB 6.36364
70 5ECP GSH 6.36364
71 2HNL GSH 6.36364
72 2GSR GTS 6.36364
73 6F05 GTS 6.36364
74 1GSU GTX 6.36364
75 1O97 FAD 6.36364
76 1O97 AMP 6.36364
77 3VPH OXM 6.36364
78 3VPH NAD 6.36364
79 1IIM TTP 6.36364
80 1EBF NAD 6.36364
81 6APL C5P 6.36364
82 4F0B GDS 7.27273
83 6EP7 GSH 7.27273
84 2PVQ GSH 7.27273
85 1R4W GSH 7.27273
86 5H5L GSH 7.27273
87 1DUG GSH 7.27273
88 4R1S NAP 7.27273
89 3WD6 GSH 8.18182
90 4IS0 1R4 8.18182
91 1K0D GSH 8.18182
92 2DSA GSH 8.18182
93 4IS0 GDS 8.18182
94 2DSA HPX 8.18182
95 3IK7 BOB 8.18182
96 3GST GPR 8.18182
97 5GUD NDP 8.18182
98 1B4P GPS 8.18182
99 5GUD 2IT 8.18182
100 1N2A GTS 8.45771
101 2IMF TOM 9.09091
102 2IMF GSH 9.09091
103 1TU7 GSH 9.09091
104 3I8P 840 9.09091
105 1KPG SAH 10
106 1KPH SAH 10
107 4AGS GSH 10.9091
108 1V2A GTS 10.9091
109 1GWC GTX 10.9091
110 2AAW GTX 10.9091
111 1YKI NFZ 10.9091
112 1TB4 PEJ 10.9091
113 2IMI GSH 11.8182
114 1M0U GSH 11.8182
115 1KOL NAD 11.8182
116 2VAP GDP 11.8182
117 5A4W QCT 12.7273
118 1R5A GTS 12.7273
119 1YDK GTX 12.7273
120 4USS GSH 13.6364
121 1AXD GGL CYW GLY 13.6364
122 3ZLB ANP 13.6364
123 1XW6 GSH 13.6364
124 5N6N SUC 13.6364
125 2YCD GTB 14.5455
126 1R18 SAH 14.5455
127 1PN9 GTX 15.4545
128 1L1E SAH 15.4545
129 2CDC XYP 15.4545
130 3NJ4 NAD 15.4545
131 5F05 GSH 16.3636
132 1VF1 GSH 17.2727
133 6F68 GSH 18.1818
134 6F68 4EU 18.1818
135 6C4T NA7 18.1818
136 2C4J GSO 18.1818
137 1PJS NAD 19.0909
138 5AN1 GSH 20
139 3F6D GTX 21.8182
140 3WYW GSH 21.8182
141 1ML6 GBX 23.6364
142 1FW1 GSH 24.5455
143 5ZWP GSH 24.5455
144 3IBH GSH 24.5455
145 3W8S GSH 26.3636
146 1YZX GSF 27.2727
147 1TB3 FMN 32.7273
148 5LOL GSH 33.6364
149 3L4N GSH 44.5455
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