Receptor
PDB id Resolution Class Description Source Keywords
4G10 1.2 Å EC: 2.-.-.- LIGG FROM SPHINGOBIUM SP. SYK-6 IS RELATED TO THE GLUTATHION TRANSFERASE OMEGA CLASS SPHINGOMONAS PAUCIMOBILIS THIOREDOXIN FOLD TRANSFERASE
Ref.: SPHINGOBIUM SP. SYK-6 LIGG INVOLVED IN LIGNIN DEGRA STRUCTURALLY AND BIOCHEMICALLY RELATED TO THE GLUTA TRANSFERASE OMEGA CLASS. FEBS LETT. V. 586 3944 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:301;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GSH A:300;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G10 1.2 Å EC: 2.-.-.- LIGG FROM SPHINGOBIUM SP. SYK-6 IS RELATED TO THE GLUTATHION TRANSFERASE OMEGA CLASS SPHINGOMONAS PAUCIMOBILIS THIOREDOXIN FOLD TRANSFERASE
Ref.: SPHINGOBIUM SP. SYK-6 LIGG INVOLVED IN LIGNIN DEGRA STRUCTURALLY AND BIOCHEMICALLY RELATED TO THE GLUTA TRANSFERASE OMEGA CLASS. FEBS LETT. V. 586 3944 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4YAV - GAZ C20 H27 N3 O9 S COc1ccc(cc....
2 4G10 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4YAV - GAZ C20 H27 N3 O9 S COc1ccc(cc....
2 4G10 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4YAV - GAZ C20 H27 N3 O9 S COc1ccc(cc....
2 4G10 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
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 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
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 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G10; Ligand: GSH; Similar sites found: 231
This union binding pocket(no: 1) in the query (biounit: 4g10.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.0001319 0.49908 None
2 2JAC GSH 0.001957 0.48788 None
3 1UO4 PIH 0.003717 0.45736 None
4 1UW1 ADP 0.0009617 0.44527 None
5 1JAC AMG 0.008791 0.43802 None
6 4F4S EFO 0.003751 0.41468 None
7 1I0Z OXM 0.007647 0.43292 0.754717
8 1IYE PGU 0.003616 0.41382 1.50943
9 2WGC SIA GAL BGC 0.01343 0.43718 1.75439
10 3B8I OXL 0.01124 0.43248 1.88679
11 2R00 OEG 0.006731 0.42142 1.88679
12 2Q8H TF4 0.01597 0.41707 1.88679
13 1GPJ CIT 0.006749 0.41519 1.88679
14 2X0K PPV 0.004529 0.41404 1.88679
15 3BRE C2E 0.007817 0.41239 1.88679
16 1SS4 CIT 0.00003182 0.64282 1.96078
17 1SS4 GSH 0.000345 0.53091 1.96078
18 4NPT 017 0.003949 0.40369 2.0202
19 3CBG 4FE 0.0006606 0.4961 2.15517
20 3CBG FER 0.01876 0.41358 2.15517
21 4RJK PYR 0.000582 0.47851 2.26415
22 1V6A TRE 0.001523 0.43684 2.26415
23 1A59 CIT 0.006974 0.42072 2.26415
24 1SOW OXL 0.02523 0.40717 2.26415
25 4JLV ADP 0.0428 0.40574 2.26415
26 3DAG FEG 0.004985 0.40157 2.26415
27 1O9U ADZ 0.03355 0.40097 2.26415
28 2QIA U20 0.0229 0.40169 2.29008
29 3GX0 GDS 0.00000009685 0.51669 2.32558
30 4TMK T5A 0.0408 0.41392 2.34742
31 4IXW IXW 0.005454 0.40302 2.3622
32 3BHO B4P 0.02716 0.41254 2.40385
33 2VQ5 LDP 0.007253 0.43406 2.48756
34 2VQ5 HBA 0.01316 0.40813 2.48756
35 3R51 MMA 0.004117 0.44622 2.5
36 1RYI GOA 0.0002649 0.53922 2.64151
37 4OYA 1VE 0.007077 0.44419 2.64151
38 1HFA PIO 0.02069 0.43384 2.64151
39 1KTC NGA 0.002181 0.4243 2.64151
40 2BO4 FLC 0.006898 0.42094 2.64151
41 2V7T SAH 0.03033 0.41288 2.64151
42 2JC9 ADN 0.006261 0.40559 2.64151
43 4WBD CIT 0.02423 0.40171 2.64151
44 3SBZ MLI 0.007585 0.4331 2.77778
45 2QLX RM4 0.004698 0.42853 2.77778
46 1BTN I3P 0.02149 0.42943 2.83019
47 1YFZ IMP 0.007516 0.40753 2.92683
48 2WOR 2AN 0.00196 0.43873 3
49 1II5 GLU 0.01034 0.40167 3.00429
50 3TKA CTN 0.0004973 0.52965 3.01887
51 3I7S PYR 0.002766 0.44649 3.01887
52 4M51 BEZ 0.006642 0.42846 3.01887
53 3L24 GOA 0.01045 0.42621 3.01887
54 3SHR CMP 0.001333 0.42172 3.01887
55 1KC7 PPR 0.006818 0.42117 3.01887
56 2Z9V PXM 0.002993 0.41868 3.01887
57 1I1Q TRP 0.002334 0.41758 3.01887
58 1M1B SPV 0.005168 0.41442 3.01887
59 2Y0I AKG 0.005386 0.41366 3.01887
60 5EQU AKG 0.01757 0.40837 3.01887
61 2XUM OGA 0.01175 0.40461 3.01887
62 1OMZ UD2 0.01669 0.40064 3.01887
63 4COQ SAN 0.001157 0.44875 3.23887
64 2C3Q GTX 0.03938 0.40068 3.23887
65 3CH5 GDP 0.0008039 0.42472 3.24074
66 2YD6 FLC 0.0005514 0.51452 3.30189
67 1ULE GLA GAL NAG 0.02109 0.40459 3.33333
68 3O03 GCO 0.0008768 0.47937 3.39623
69 3NNF AKG 0.003266 0.42901 3.39623
70 5D63 FUC GLA GLA 0.004827 0.42158 3.39623
71 3L6R MLI 0.00676 0.42133 3.39623
72 1NOW IFG 0.002891 0.4193 3.39623
73 3W2W ATP 0.00116 0.41883 3.39623
74 2CW6 3HG 0.01743 0.41517 3.39623
75 1OIK AKG 0.007733 0.4126 3.39623
76 1YHM AHD 0.008886 0.40445 3.39623
77 2QF7 COA 0.002245 0.40362 3.39623
78 2GDZ NAD 0.007413 0.40072 3.39623
79 2QCX PF1 0.005359 0.41375 3.42205
80 3UEC ALA ARG TPO LYS 0.01205 0.40988 3.42466
81 2IMF GSH 0.00000447 0.43693 3.44828
82 2IMF TOM 0.00000447 0.43693 3.44828
83 1QH9 LAC 0.007321 0.41364 3.44828
84 1T0S BML 0.002876 0.44569 3.48837
85 2JBH 5GP 0.001721 0.42281 3.55556
86 1JGS SAL 0.007327 0.4515 3.62319
87 4KGM ATP 0.001795 0.4118 3.67347
88 4N7U 2JA 0.006477 0.43649 3.68421
89 3ICV NAG 0.0006379 0.52366 3.77358
90 2ZWS PLM 0.002492 0.47693 3.77358
91 1H16 PYR 0.003466 0.44184 3.77358
92 2W8Q SIN 0.002699 0.43949 3.77358
93 4W6Z ETF 0.009499 0.42826 3.77358
94 4JWX 1N4 0.002371 0.42281 3.77358
95 4B16 NAG 0.01787 0.42203 3.77358
96 3K3G MMU 0.003978 0.41638 3.77358
97 4C2G ALA ALA ALA ALA 0.005251 0.40367 3.77358
98 3IB9 BTN 0.0212 0.4015 3.77358
99 3TFC PEP 0.00853 0.40009 3.77358
100 1A5V Y3 0.007265 0.40816 3.79747
101 3PNA CMP 0.003525 0.41051 3.8961
102 4F8L GAL 0.02098 0.42658 4.13793
103 3VPD CIT 0.002028 0.47095 4.15094
104 3IHB TRS 0.004062 0.44752 4.15094
105 3IHB GLU 0.003413 0.43485 4.15094
106 4R33 TRP 0.001789 0.4293 4.15094
107 4R33 SAH 0.001789 0.4293 4.15094
108 2NVK NAP 0.005548 0.40773 4.15094
109 1T3D CYS 0.01652 0.40361 4.15094
110 1U3I GSH 0.000002305 0.55585 4.2654
111 1VF1 GSH 0.00003222 0.44753 4.36681
112 2Q1A 2KT 0.005537 0.41897 4.5283
113 1A5Z OXM 0.02184 0.40386 4.5283
114 4N7C AEF 0.01094 0.41179 4.54545
115 1B4P GPS 0.00006697 0.43702 4.60829
116 4AF5 CIT 0.01024 0.40725 4.73684
117 4K7O EKZ 0.01552 0.40486 4.7619
118 1B5E DCM 0.000642 0.4397 4.87805
119 3MAG 3MA 0.001215 0.48245 4.90566
120 1PEA ACM 0.0015 0.45905 4.90566
121 1QO0 BMD 0.001378 0.44542 4.90566
122 1RZM E4P 0.002696 0.43951 4.90566
123 2NCD ADP 0.006901 0.4091 4.90566
124 1VBH PEP 0.008253 0.40581 4.90566
125 3HZL 6PC 0.02706 0.40565 4.90566
126 2P69 PLP 0.01094 0.40062 4.90566
127 3F81 STT 0.02155 0.41058 4.91803
128 1Y2W NAG 0.004327 0.42366 4.92958
129 4A6F SEP 0.004626 0.45245 5
130 1Y9Q MED 0.006924 0.41471 5.20833
131 1H8G CHT 0.005407 0.45867 5.26316
132 1AXD GGL CYW GLY 0.006015 0.45616 5.26316
133 1Y1A GSH 0.004392 0.46923 5.46448
134 3I8T LBT 0.007986 0.40127 5.4878
135 1Y42 TYR 0.002199 0.42415 5.66038
136 4GYW UDP 0.004841 0.41028 5.66038
137 2IZ1 ATR 0.00918 0.40933 5.66038
138 3RKR NAP 0.002023 0.4148 5.72519
139 4DN8 BMA 0.01331 0.40222 5.76923
140 3PMD 11A 0.004215 0.40261 5.88235
141 3S9K CIT 0.0001673 0.56442 5.9322
142 1Z44 NPO 0.0093 0.44587 6.03774
143 4M5P 23W 0.005196 0.43351 6.03774
144 4M5P MLA 0.01435 0.42697 6.03774
145 2XDQ MGX 0.01498 0.41845 6.03774
146 1Z42 HBA 0.02843 0.41302 6.03774
147 2BLE 5GP 0.0206 0.40731 6.03774
148 2Q37 3AL 0.00291 0.42497 6.07735
149 2Y6P CTP 0.001657 0.41811 6.41026
150 3SQG COM 0.006158 0.44602 6.41509
151 3ZGE ASP 0.005942 0.43075 6.41509
152 4B9E FAH 0.01955 0.40026 6.64452
153 9LDT OXM 0.003249 0.46038 6.79245
154 9LDB OXM 0.003552 0.45838 6.79245
155 3CL5 SIO 0.01526 0.40518 6.79245
156 2J8Z NAP 0.006297 0.40207 6.79245
157 3UBW 6SP 0.0004375 0.52174 6.89655
158 2V5E SCR 0.000856 0.49029 6.93069
159 1G8S MET 0.006441 0.41608 6.95652
160 1V7R CIT 0.00233 0.46784 6.98925
161 3L4N GSH 0.005936 0.45909 7.08661
162 1WRA PC 0.004756 0.42829 7.16981
163 4LWA Q13 0.005562 0.4158 7.16981
164 1NU4 MLA 0.03088 0.40962 7.2165
165 2P1M IHP 0.003989 0.40515 7.5
166 1YOA FMN 0.02548 0.42197 7.54717
167 3GTD MLI 0.008712 0.40482 7.54717
168 2IUW AKG 0.005623 0.4025 7.56302
169 3QDV NDG 0.005785 0.42442 7.69231
170 3QDW A2G 0.01684 0.41592 7.69231
171 3QDY A2G GAL 0.01292 0.41474 7.69231
172 3QDY CBS 0.009763 0.41405 7.69231
173 3QDW NDG 0.01192 0.41009 7.69231
174 2OFD NGA 0.005066 0.42066 7.74648
175 2OFE NAG 0.005478 0.41917 7.74648
176 4USS GSH 0.001592 0.42988 7.92453
177 2C31 TZD 0.0393 0.40176 7.92453
178 1YAG ATP 0.0008445 0.42655 8
179 1XX4 BAM 0.03352 0.40099 8.04598
180 2BZ1 TAU 0.001349 0.49137 8.16327
181 3ZPG 5GP 0.001685 0.46538 8.30189
182 1GVF PGH 0.003798 0.41446 8.30189
183 3SJ0 DXC 0.002528 0.44078 8.4507
184 1PR9 NAP 0.007143 0.40503 8.60656
185 1TDF FAD 0.01697 0.40285 8.67924
186 1XE7 GUN 0.03099 0.4027 8.86699
187 4ME6 ADP 0.005297 0.41397 9.43396
188 3PNL ADP 0.0007727 0.4261 9.47867
189 2XI7 XI7 0.04607 0.40778 9.78261
190 1FIQ SAL 0.003708 0.41469 9.81132
191 3MD0 GDP 0.004724 0.40549 9.81132
192 3FPZ AHZ 0.03918 0.40432 9.81132
193 5KQA GSH 0.003416 0.47329 10.6061
194 3WUC GLC GAL 0.01078 0.41209 10.9489
195 1NME 159 0.007402 0.43362 10.9589
196 1GAD NAD 0.004435 0.40495 11.3208
197 2RCN GDP 0.002715 0.40991 12.0755
198 3GF2 SAL 0.02022 0.40546 12.3288
199 2X2T GAL NGA 0.007981 0.432 12.4183
200 1AUA BOG 0.005838 0.40683 13.2075
201 2F01 BTQ 0.0326 0.40196 13.3858
202 1H8P PC 0.001871 0.46313 13.7615
203 1TUV VK3 0.004545 0.4441 14.0351
204 2WCI GSH 0.00003071 0.5084 14.0741
205 1Y75 NAG 0.00534 0.40338 14.4068
206 2C5S AMP 0.006298 0.40055 14.77
207 4ZB6 GDS 0.004128 0.42456 16.1435
208 3VPQ GSH 0.000003182 0.54995 17.1569
209 1OYJ GSH 0.002287 0.48227 17.7489
210 2GSQ GBI 0.000002155 0.45816 18.3168
211 2XRH NIO 0.006293 0.42275 20
212 1R5A GTS 0.00000001009 0.62911 20.1835
213 4NC7 I3C 0.01858 0.40127 23.2323
214 3VWX GSH 0.001338 0.49157 28.3784
215 4AGS GSH 0.00005047 0.56869 29.0566
216 4TR1 GSH 0.0148 0.43683 30.4348
217 4RI6 GSH 0.000132 0.53889 31.1628
218 3IBH GSH 0.0000001018 0.51634 31.3305
219 1GWC GTX 0.0006079 0.49796 31.7391
220 2PVQ GSH 0.000003432 0.48719 32.3383
221 4IS0 GDS 0.000000008053 0.57514 32.3651
222 4IS0 1R4 0.0000001163 0.49247 32.3651
223 4PNG GSF 0.01562 0.42918 32.7511
224 4YH2 GSH 0.002933 0.46771 34.2342
225 3PMA SCR 0.00237 0.42282 34.4828
226 2VO4 GTB 0.0008092 0.45192 35.6164
227 1V2A GTS 0.02086 0.42883 35.7143
228 5ECP GSH 0.02528 0.41054 35.8744
229 1H2M OGA 0.01133 0.40532 36.5385
230 1FW1 GSH 0.000000005028 0.60648 37.963
231 5LOL GSH 0.001796 0.49129 40.9302
Feedback