Receptor
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS A:301;
Valid;
none;
Kd = 2.4 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 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 1068 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
3 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
4 4ZB9 Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
5 4ZB8 Kd = 0.94 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
6 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GDS; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GDS 1 1
2 GS8 0.777778 0.791667
3 GSM 0.763636 0.782609
4 AHE 0.75 0.8
5 HGD 0.736842 0.909091
6 TGG 0.677419 0.883721
7 GSH 0.672727 0.837209
8 GTS 0.627119 0.661017
9 GSF 0.616667 0.722222
10 0HH 0.608696 0.77551
11 GSB 0.608696 0.782609
12 TS4 0.605634 0.913043
13 GSO 0.6 0.765957
14 GBI 0.581081 0.705882
15 GTB 0.567568 0.633333
16 GPS 0.558442 0.654545
17 GPR 0.558442 0.654545
18 ESG 0.552632 0.622951
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 48T 0.531646 0.72
24 GVX 0.525 0.755102
25 HGS 0.516129 0.863636
26 GNB 0.512195 0.603175
27 RGS 0.507937 0.893617
28 HCG 0.507937 0.860465
29 LZ6 0.482759 0.690909
30 3GC 0.482143 0.767442
31 GSH GSH 0.476923 0.930233
32 GTX 0.459459 0.76
33 GSN 0.449275 0.730769
34 LTX 0.4375 0.745098
35 0HG 0.435897 0.692308
36 TS5 0.423077 0.826087
37 GCG 0.421053 0.847826
38 GAZ 0.420455 0.62069
39 GBX 0.415842 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GX0; Ligand: GDS; Similar sites found: 194
This union binding pocket(no: 1) in the query (biounit: 3gx0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EWM NAD 0.0002386 0.44402 0.930233
2 3HZS M0E 0.007929 0.40149 0.956938
3 1GEE NAD 0.0007431 0.42529 1.39535
4 1QY1 PRZ 0.00138 0.40273 1.72414
5 3L02 CP 0.004073 0.40211 1.86047
6 3L02 SN0 0.004073 0.40211 1.86047
7 3TN7 NJP 0.0006733 0.42824 1.94553
8 4G10 GSH 0.00000009685 0.51669 2.32558
9 2RH4 EMO 0.001867 0.42847 2.32558
10 1A59 COA 0.0001866 0.42526 2.32558
11 1WXI AMP 0.001927 0.4219 2.32558
12 1E4E PHY 0.0001122 0.4215 2.32558
13 2CSN CKI 0.0007247 0.41934 2.32558
14 3EAU PDN 0.01979 0.40809 2.32558
15 3EAU NDP 0.01979 0.40809 2.32558
16 2YC5 6BC 0.003497 0.40809 2.32558
17 1OYJ GSH 0.000001074 0.47703 2.5974
18 1DR1 HBI 0.003029 0.4126 2.6455
19 1DR1 NAP 0.003029 0.4126 2.6455
20 1M0U GSH 0.001278 0.47165 2.7907
21 1R6D DAU 0.0008928 0.44591 2.7907
22 2RHW C0E 0.002065 0.43831 2.7907
23 1M7Y PPG 0.0004081 0.43436 2.7907
24 1UNB PN1 0.001757 0.42992 2.7907
25 1UNB AKG 0.001478 0.42978 2.7907
26 1CSI OAA 0.001867 0.4224 2.7907
27 1CSI CMX 0.001867 0.4224 2.7907
28 1GSA ADP 0.003682 0.41928 2.7907
29 1DLJ NAI 0.005135 0.41555 2.7907
30 4AF0 IMP 0.005236 0.41356 2.7907
31 2XK9 XK9 0.002629 0.41132 2.7907
32 3BAZ NAP 0.001733 0.40645 2.7907
33 1HFS L04 0.001579 0.41662 3.125
34 4CS4 AXZ 0.0009962 0.4366 3.25581
35 1Q0H NDP 0.00139 0.4351 3.25581
36 4DEM YS4 0.004511 0.43491 3.25581
37 1Q0H FOM 0.001343 0.43378 3.25581
38 4CS4 ANP 0.0008296 0.43287 3.25581
39 3F3E LEU 0.001363 0.4251 3.25581
40 1I52 CTP 0.001603 0.41365 3.25581
41 3ZV6 4HB 0.004059 0.41314 3.25581
42 3ZV6 NAD 0.003817 0.41314 3.25581
43 2PP3 LGT 0.01638 0.41035 3.25581
44 1M5B BN1 0.01254 0.40529 3.25581
45 1UXG NAD 0.007146 0.40018 3.25581
46 1UXG FUM 0.007146 0.40018 3.25581
47 3IIS PID 0.003208 0.43555 3.31126
48 3IE3 GSH 0.0006277 0.45582 3.34928
49 3E8N ATP 0.0006488 0.44241 3.51906
50 3E8N VRA 0.0006488 0.44241 3.51906
51 1SB8 UD2 0.01145 0.40392 3.69318
52 2GSD NAD 0.001765 0.4187 3.72093
53 1AL8 DHP 0.007518 0.41789 3.72093
54 3SFI 3SF 0.003224 0.41481 3.72093
55 1D6H COA 0.00413 0.41381 3.72093
56 1ECC PCP 0.001159 0.40896 3.72093
57 2AHR NAP 0.002873 0.40615 3.72093
58 1JQI FAD 0.004414 0.4056 3.72093
59 1OLS TDP 0.008321 0.40346 3.72093
60 2J07 FAD 0.01024 0.40344 3.72093
61 2J07 HDF 0.01024 0.40344 3.72093
62 1JA9 NDP 0.02249 0.4016 3.72093
63 1JQI CAA 0.002229 0.4011 3.72093
64 1D7O TCL 0.03218 0.40054 3.72093
65 1D7O NAD 0.03218 0.40054 3.72093
66 1IYE PGU 0.004177 0.40045 3.72093
67 3K9W ADE 0.03646 0.40318 3.74332
68 3K9W 4PS 0.03646 0.40318 3.74332
69 1T26 GBD 0.004592 0.43969 4.18605
70 1T26 NAI 0.004592 0.43969 4.18605
71 2Q2V NAD 0.001146 0.42285 4.18605
72 1LVL FAD 0.00242 0.42239 4.18605
73 2RDT 2RD 0.01065 0.41323 4.18605
74 1LC8 33P 0.001682 0.40847 4.18605
75 2E2R 2OH 0.004354 0.40352 4.18605
76 3UXL CFI 0.007594 0.40218 4.18605
77 1N1G BCP 0.005217 0.40187 4.18605
78 2DT5 NAD 0.002852 0.40492 4.2654
79 1V7R CIT 0.0253 0.41956 4.30108
80 4O1M NAD 0.0004635 0.43243 4.65116
81 4GYW UDP 0.00126 0.42007 4.65116
82 2BGM NAJ 0.006482 0.4163 4.65116
83 1NHZ 486 0.0009222 0.41046 4.65116
84 1OAA OAA 0.005804 0.40835 4.65116
85 3ZEI AWH 0.00223 0.40724 4.65116
86 4G19 GSH 0.000006314 0.48459 5.11628
87 1ME8 RVP 0.0005643 0.46982 5.11628
88 1EP2 ORO 0.0009814 0.42654 5.11628
89 4USS GSH 0.0002187 0.41475 5.11628
90 1EP2 FMN 0.002682 0.40302 5.11628
91 2ZB3 NDP 0.003115 0.4022 5.11628
92 1QF5 GDP 0.01189 0.4002 5.11628
93 1QF5 RPL 0.01189 0.4002 5.11628
94 4AGS GSH 0.0000001768 0.50789 5.5814
95 3UR0 SVR 0.00123 0.43422 5.5814
96 2V6O FAD 0.01316 0.41307 5.5814
97 2XVE FAD 0.02006 0.4 5.5814
98 3S9K CIT 0.007159 0.47015 5.9322
99 2R0N TGC 0.01143 0.43237 6.04651
100 2YYJ FAD 0.01669 0.41208 6.04651
101 2YYJ 4HP 0.01669 0.41208 6.04651
102 2NLI LAC 0.007656 0.409 6.04651
103 2NLI FMN 0.007656 0.409 6.04651
104 2FYU FDN 0.0008805 0.40332 6.36364
105 2IMF TOM 0.00008897 0.44843 6.40394
106 2GN4 UD1 0.03348 0.42256 6.51163
107 2GN4 NDP 0.03151 0.42256 6.51163
108 2Q1S NAI 0.002404 0.42249 6.51163
109 2R14 TXD 0.001456 0.4165 6.51163
110 3FC4 EDO 0.00596 0.41546 6.51163
111 1UDB UFG 0.00688 0.41155 6.51163
112 1UDB NAD 0.00688 0.41155 6.51163
113 2R14 FMN 0.001452 0.41066 6.51163
114 2RGH FAD 0.007194 0.40208 6.51163
115 2GSR GTS 0.00007369 0.42806 6.76329
116 3NKS FAD 0.0005713 0.43871 6.97674
117 3FSJ D7K 0.003566 0.43311 6.97674
118 1PR9 NAP 0.00113 0.42307 6.97674
119 3D3W NAP 0.001255 0.41876 6.97674
120 2AQJ TRP 0.01358 0.40464 6.97674
121 2AQJ FAD 0.01413 0.40464 6.97674
122 3JYN NDP 0.004211 0.40283 6.97674
123 1G0N PHH 0.001584 0.42713 7.44186
124 3OND NAD 0.002486 0.42567 7.44186
125 3OND ADN 0.002486 0.42567 7.44186
126 4G1V FAD 0.01396 0.42039 7.44186
127 1G0N NDP 0.004581 0.40718 7.44186
128 1IIM TTP 0.005557 0.40309 7.44186
129 2AMV BIN 0.01116 0.40283 7.44186
130 1PD2 GSH 0.00008342 0.40296 7.53769
131 4KWI NAP 0.001593 0.42599 7.90698
132 3T31 DCQ 0.005493 0.41905 7.90698
133 3T31 FAD 0.007711 0.41195 7.90698
134 3KO8 NAD 0.0006858 0.42937 8.37209
135 1LGT BP3 0.04828 0.40572 8.37209
136 2YPO PHE 0.002872 0.40481 8.37209
137 1LSS NAD 0.0008368 0.40993 8.57143
138 1CX9 NHP 0.0113 0.41786 8.83721
139 1NVU GTP 0.00479 0.41984 9.03614
140 3O76 GTB 0.001408 0.41626 9.09091
141 2GDZ NAD 0.002262 0.40843 9.30233
142 3O03 NAP 0.01559 0.40165 9.30233
143 3MBG FAD 0.00263 0.40027 9.35252
144 2P2V CSF 0.007758 0.40879 9.76744
145 1YBH FAD 0.001793 0.42304 10.2326
146 4KQI RBZ 0.001786 0.41339 10.2326
147 4KQI NIO 0.001786 0.41339 10.2326
148 2C7G FAD 0.0106 0.40739 10.2326
149 2C7G ODP 0.01015 0.40739 10.2326
150 3N5O GSH 0.000001468 0.54622 10.6977
151 1TDF NAP 0.006917 0.423 10.6977
152 1PEA ACM 0.02546 0.40608 10.6977
153 1YDK GTX 0.003641 0.42229 11.6279
154 1H6C SIN 0.00755 0.40033 11.6279
155 3PVT 3HC 0.001385 0.42485 12.093
156 2YHW BM3 0.001005 0.42072 12.093
157 1R37 NAD 0.003153 0.40851 12.093
158 3W8S GSH 0.00006572 0.41158 12.1359
159 1H82 FAD 0.005535 0.41893 12.5581
160 1H82 GZZ 0.006282 0.41893 12.5581
161 1R27 MGD 0.002919 0.41205 14.8837
162 2ON5 GSH 0.0001202 0.41276 16.0194
163 1RM0 NAI 0.01073 0.40021 18.6047
164 1VKO NAD 0.01461 0.40902 19.0698
165 2HNL GSH 0.00009193 0.42431 20.4444
166 1JYQ MAZ PTR PTM ASN 0.002148 0.41683 20.8333
167 1GWC GTX 0.00002983 0.45904 20.9302
168 2AAW GTX 0.001075 0.43319 26.5116
169 1XW6 GSH 0.00224 0.44317 29.3023
170 1VF1 GSH 0.004649 0.40103 29.7674
171 1TU7 GSH 0.0002348 0.4329 29.8077
172 1N9L FMN 0.0006123 0.40845 31.1927
173 2YCD GTB 0.001119 0.40615 31.6279
174 1V2A GTS 0.000002506 0.46489 32.8571
175 2C3Q GTX 0.0002009 0.43434 33.9535
176 3IK7 BOB 0.00174 0.41419 34.8837
177 2IMI GSH 0.000005211 0.51592 35.3488
178 2V6K TGG 0.00004698 0.48501 35.9813
179 3WD6 GSH 0.0000001716 0.49791 37.6744
180 1AXD GGL CYW GLY 0.0000004433 0.64496 39.7129
181 4IS0 1R4 0.00001306 0.51905 40
182 1R5A GTS 0.0000008271 0.50969 40
183 4IS0 GDS 0.000009585 0.50428 40
184 1FW1 GSH 0.000001485 0.52265 40.9302
185 2PVQ GSH 0.0009283 0.4272 41.791
186 3VWX GSH 0.0000002446 0.51005 42.7907
187 3IBH GSH 0.00002417 0.50289 42.7907
188 3F6D GTX 0.000005656 0.5158 43.2558
189 1PN9 GTX 0.00006869 0.47774 45.4545
190 1N2A GTS 0.0007309 0.41905 45.7711
191 5F06 GSH 0.0011 0.49124 46.5116
192 2DSA HPX 0.00007672 0.45202 48.2759
193 2DSA GSH 0.00008413 0.44419 48.2759
194 1JLV GSH 0.000001477 0.4967 49.2823
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