Receptor
PDB id Resolution Class Description Source Keywords
2PVQ 1.8 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF OCHROBACTRUM ANTHROPI GLUTATHIONE TRANS CYS10ALA MUTANT WITH GLUTATHIONE BOUND AT THE H-SITE OCHROBACTRUM ANTHROPI XENOBIOTICS DETOXIFICATION GLUTATHIONE H-SITE TRANSFERASE
Ref.: CYSTEINE 10 IS CRITICAL FOR THE ACTIVITY OF OCHROBA ANTHROPI GLUTATHIONE TRANSFERASE AND ITS MUTATION T CAUSES THE PREFERENTIAL BINDING OF GLUTATHIONE TO T H-SITE. PROTEINS V. 71 16 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:5204;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:5001;
A:5002;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PVQ 1.8 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF OCHROBACTRUM ANTHROPI GLUTATHIONE TRANS CYS10ALA MUTANT WITH GLUTATHIONE BOUND AT THE H-SITE OCHROBACTRUM ANTHROPI XENOBIOTICS DETOXIFICATION GLUTATHIONE H-SITE TRANSFERASE
Ref.: CYSTEINE 10 IS CRITICAL FOR THE ACTIVITY OF OCHROBA ANTHROPI GLUTATHIONE TRANSFERASE AND ITS MUTATION T CAUSES THE PREFERENTIAL BINDING OF GLUTATHIONE TO T H-SITE. PROTEINS V. 71 16 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 2PVQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2NTO - 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 35 families.
1 2PVQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2NTO - GSH C10 H17 N3 O6 S 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 18 families.
1 2PVQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2NTO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
4 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
5 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
6 2GDR - 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 : 2PVQ; Ligand: GSH; Similar sites found: 248
This union binding pocket(no: 1) in the query (biounit: 2pvq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NNU NAD 0.001595 0.46092 None
2 1V35 NAI 0.002555 0.42707 None
3 1UO5 PIH 0.02234 0.427 None
4 1NNU TCT 0.0208 0.41407 None
5 3IL6 B83 0.0004018 0.42741 0.995025
6 2Q37 3AL 0.0003109 0.46843 1.65746
7 2Q8H TF4 0.01165 0.42585 1.99005
8 1XX4 BAM 0.01415 0.42164 1.99005
9 4DQ2 BTX 0.004025 0.40552 1.99005
10 3QDT A2G GAL 0.007499 0.42801 2.0979
11 3F81 STT 0.006509 0.43845 2.18579
12 4COQ SAN 0.005283 0.42195 2.48756
13 2P2V CSF 0.007709 0.41555 2.48756
14 1GAD NAD 0.002053 0.41323 2.48756
15 1P72 ADP 0.00404 0.40813 2.48756
16 2GSD NAD 0.00662 0.40495 2.48756
17 3OIG NAD 0.02566 0.40026 2.48756
18 3S9K CIT 0.003828 0.48056 2.54237
19 2V6O FAD 0.002093 0.45243 2.98507
20 1O9U ADZ 0.004022 0.44885 2.98507
21 1I0Z OXM 0.006728 0.43774 2.98507
22 1GEX PLP HSA 0.001936 0.41257 2.98507
23 1Q11 TYE 0.006162 0.40795 2.98507
24 1RYI FAD 0.01018 0.40576 2.98507
25 2Q2V NAD 0.005546 0.40552 2.98507
26 1SQ5 PAU 0.009086 0.40099 2.98507
27 1Z44 NPO 0.003692 0.4698 3.48259
28 2XDQ MGX 0.004915 0.44452 3.48259
29 1QO0 BMD 0.001679 0.44391 3.48259
30 2C31 TZD 0.007362 0.42921 3.48259
31 1KBI FMN 0.001438 0.41882 3.48259
32 1KBI PYR 0.001438 0.41882 3.48259
33 2XK9 XK9 0.002891 0.41729 3.48259
34 2B4Q NAP 0.002307 0.41576 3.48259
35 4O8A FAD 0.002789 0.41408 3.48259
36 4NES UD1 0.0008748 0.41357 3.48259
37 1PEA ACM 0.0161 0.41214 3.48259
38 1T26 GBD 0.02978 0.41197 3.48259
39 1T26 NAI 0.02978 0.41197 3.48259
40 2NCD ADP 0.007012 0.41087 3.48259
41 1CSI CMX 0.00607 0.41063 3.48259
42 1CSI OAA 0.00607 0.41063 3.48259
43 3MPI GRA 0.01411 0.40737 3.48259
44 4R33 TRP 0.005359 0.40607 3.48259
45 4R33 SAH 0.005359 0.40607 3.48259
46 1TIW TFB 0.008164 0.40469 3.48259
47 1TIW FAD 0.008164 0.40469 3.48259
48 1SOW NAD 0.005417 0.40468 3.48259
49 1LTH NAD 0.02241 0.40266 3.48259
50 4AT0 FAD 0.001264 0.44476 3.9801
51 4DEM YS4 0.006219 0.43615 3.9801
52 1XHL NDP 0.0009584 0.43258 3.9801
53 1CKM GTP 0.001529 0.42708 3.9801
54 1A27 NAP 0.00145 0.42316 3.9801
55 2H6T IVA VAL VAL STA ALA STA 0.0004077 0.42269 3.9801
56 2CKM AA7 0.003612 0.42129 3.9801
57 3BW2 FMN 0.001797 0.41975 3.9801
58 1N1G BCP 0.002728 0.41943 3.9801
59 3WBF NAP 0.002106 0.4158 3.9801
60 4JWX 1N4 0.004189 0.41484 3.9801
61 3UR0 SVR 0.00656 0.41408 3.9801
62 3GWT 066 0.003682 0.40962 3.9801
63 3CKJ CIT 0.003197 0.40627 3.9801
64 1A59 COA 0.00145 0.40601 3.9801
65 3SSO SAH 0.002288 0.40309 3.9801
66 2XVF FAD 0.008553 0.40289 3.9801
67 3I0O SMI 0.0109 0.40268 3.9801
68 3WBF API 0.007066 0.40159 3.9801
69 4FR3 LYS ARG ARG LYS SEP VAL 0.03311 0.40095 3.9801
70 1RZM E4P 0.0005801 0.47222 4.47761
71 1YBH FAD 0.01276 0.42501 4.47761
72 2EB5 OXL 0.006014 0.41947 4.47761
73 1H2B NAJ 0.002976 0.4156 4.47761
74 1ZK4 AC0 0.02172 0.41229 4.47761
75 1ZK4 NAP 0.02172 0.41229 4.47761
76 3Q9T FAY 0.005598 0.41094 4.47761
77 1G8S MET 0.01161 0.40683 4.47761
78 1H0C AOA 0.01726 0.40467 4.47761
79 4KCT PYR 0.00601 0.40343 4.47761
80 1X1T NAD 0.03257 0.40179 4.47761
81 1I7L ATP 0.003211 0.40144 4.47761
82 1SS4 GSH 0.0008144 0.51297 4.57516
83 1SS4 CIT 0.0004329 0.51 4.57516
84 1JUV NDP 0.004165 0.40212 4.66321
85 1ULE GLA GAL NAG 0.01241 0.40555 4.66667
86 3DCM SAM 0.002303 0.40108 4.6875
87 3MAG 3MA 0.002209 0.47124 4.97512
88 1MDZ DCS 0.001368 0.42817 4.97512
89 2BJK NAD 0.006722 0.41986 4.97512
90 4CS4 AXZ 0.00676 0.41267 4.97512
91 1V1A ADP 0.003059 0.40988 4.97512
92 1ME8 RVP 0.02562 0.40926 4.97512
93 1MDZ PLP 0.004768 0.40674 4.97512
94 2R40 EPH 0.004262 0.40662 4.97512
95 4MZ7 DTP 0.004392 0.40548 4.97512
96 1T8U UAP SGN IDS SGN 0.008647 0.40374 4.97512
97 1RP0 AHZ 0.02775 0.4036 4.97512
98 3GE7 AFQ 0.0063 0.40345 4.97512
99 3JYN NDP 0.006719 0.4024 4.97512
100 3PFG SAM 0.01069 0.40218 4.97512
101 3PFG TLO 0.01069 0.40218 4.97512
102 1SB8 UD2 0.01857 0.40187 4.97512
103 1SB8 NAD 0.01558 0.40187 4.97512
104 4LHM AZZ 0.01166 0.40144 4.97512
105 4JNJ BTN 0.02802 0.40677 5.21739
106 2AQJ TRP 0.001806 0.44615 5.47264
107 2AQJ FAD 0.001885 0.44615 5.47264
108 3LZW FAD 0.003691 0.41783 5.47264
109 4FWE FAD 0.006337 0.41376 5.47264
110 2F2U M77 0.003373 0.40846 5.47264
111 1KOL NAD 0.0059 0.40794 5.47264
112 1TDF NAP 0.02601 0.40587 5.47264
113 1TDF FAD 0.01402 0.40287 5.47264
114 3CBG SAH 0.001821 0.40048 5.47264
115 2F01 BTN 0.01074 0.41886 5.51181
116 2F01 BTQ 0.02259 0.40558 5.51181
117 3BY8 MLT 0.01704 0.40493 5.6338
118 1C3V NDP 0.0005762 0.43934 5.97015
119 3T31 DCQ 0.009105 0.41715 5.97015
120 3T31 FAD 0.008385 0.41715 5.97015
121 2NU8 COA 0.002051 0.41324 5.97015
122 3ZPG 5GP 0.02168 0.41236 5.97015
123 1Q0H NDP 0.01059 0.40849 5.97015
124 3VPD ANP 0.001886 0.40602 5.97015
125 1Q0H FOM 0.01165 0.40521 5.97015
126 3MBI HSX 0.01775 0.40199 5.97015
127 3WO0 ADP 0.00892 0.40115 5.97015
128 3WO0 ALA 0.00892 0.40115 5.97015
129 3DGB MUC 0.0005537 0.4331 6.46766
130 4OYA 1VE 0.01571 0.42566 6.46766
131 2A0W DIH 0.00247 0.41924 6.46766
132 4IZC 1GZ 0.008478 0.41351 6.46766
133 3FC2 IBI 0.001647 0.42113 6.56716
134 3UEC ALA ARG TPO LYS 0.002693 0.44171 6.84932
135 1M7Y PPG 0.0008004 0.43263 6.96517
136 2IXB A2G 0.001907 0.42874 6.96517
137 2IXB NAD 0.001117 0.42874 6.96517
138 3ZV6 4HB 0.002516 0.42833 6.96517
139 3ZV6 NAD 0.002369 0.42833 6.96517
140 4W6Z 8ID 0.002276 0.42357 6.96517
141 1LDM NAD 0.008986 0.4214 6.96517
142 3RFV NAI 0.001596 0.41871 6.96517
143 1E7S NAP 0.003376 0.4123 6.96517
144 3V91 UPG 0.009755 0.40989 6.96517
145 1DLJ NAI 0.01138 0.40885 6.96517
146 1LL2 UPG 0.001604 0.40849 6.96517
147 1FIQ FAD 0.005703 0.40624 6.96517
148 1M5B BN1 0.01866 0.40457 6.96517
149 2Q1S NAI 0.01153 0.40366 6.96517
150 2NX1 PEP 0.004986 0.40073 6.96517
151 3MB5 SAM 0.01829 0.40066 6.96517
152 1T0S BML 0.02768 0.40082 6.97674
153 3L4N GSH 0.0001599 0.51417 7.08661
154 2JAC GSH 0.0002173 0.50866 7.27273
155 1KDK DHT 0.002715 0.40229 7.34463
156 1LVL FAD 0.002953 0.42662 7.46269
157 4B8V NDG NAG NAG NAG 0.00103 0.42404 7.46269
158 1D6H COA 0.003657 0.42302 7.46269
159 1P9B IMO 0.002658 0.40602 7.46269
160 3KO8 NAD 0.006098 0.40277 7.46269
161 4TR1 GSH 0.001446 0.46504 7.6087
162 2JBZ COA 0.01524 0.40104 7.69231
163 1Y42 TYR 0.002605 0.42333 7.9602
164 2AE2 NAP 0.003935 0.41885 7.9602
165 2AE2 PTO 0.003935 0.41885 7.9602
166 1BDB NAD 0.02481 0.40673 7.9602
167 1REO FAD 0.001462 0.43425 8.45771
168 1I2B NAD 0.006092 0.4227 8.45771
169 1I2B UPG 0.006092 0.4227 8.45771
170 1I2B USQ 0.006092 0.4227 8.45771
171 3I28 34N 0.005818 0.41787 8.45771
172 1OAA OAA 0.006916 0.41228 8.45771
173 1GV0 NAD 0.003513 0.40905 8.45771
174 1UXG FUM 0.006956 0.40735 8.45771
175 1UXG NAD 0.006956 0.40735 8.45771
176 1ZK7 FAD 0.01167 0.40518 8.45771
177 1S8F GDP 0.004055 0.40254 8.47458
178 2FR6 CTN 0.001048 0.40291 8.90411
179 3D3W NAP 0.001808 0.42366 8.95522
180 1QF5 GDP 0.004607 0.42271 8.95522
181 1QF5 RPL 0.004607 0.42271 8.95522
182 1PR9 NAP 0.00287 0.41618 8.95522
183 1HV9 UD1 0.007382 0.41208 8.95522
184 2BGM NAJ 0.0133 0.41052 8.95522
185 3R35 4CO 0.003357 0.41111 9.27152
186 3WE0 FAD 0.0009699 0.44535 9.45274
187 3NKS FAD 0.002654 0.42218 9.45274
188 4BJZ FAD 0.01175 0.42022 9.45274
189 4BJZ P3A 0.01175 0.42022 9.45274
190 3F3E LEU 0.003173 0.41924 9.45274
191 1RKD RIB 0.004058 0.40934 9.45274
192 1RKD ADP 0.004058 0.40934 9.45274
193 1IYE PGU 0.005597 0.4029 9.45274
194 2NVK FAD 0.01235 0.40069 9.45274
195 4F8L GAL 0.02269 0.42663 9.65517
196 1K0D GSH 0.001714 0.42325 9.95025
197 2GJ3 FAD 0.0009253 0.41483 10
198 4M37 SAH 0.001241 0.41041 10.4478
199 3FC4 EDO 0.01203 0.41014 10.4478
200 1YOA FMN 0.004296 0.46621 10.6918
201 4BMO FMN 0.002677 0.40751 10.9244
202 4RJK PYR 0.003537 0.47082 10.9453
203 3ZRR PXG 0.00118 0.41117 10.9453
204 2Z9V PXM 0.007712 0.40393 10.9453
205 4K30 NLG 0.008305 0.4026 11.25
206 2EWM NAD 0.002571 0.41538 11.4428
207 1NVV GNP 0.001993 0.41211 11.4428
208 4HA6 FAD 0.008704 0.4084 11.4428
209 4K5S FAD 0.005838 0.40468 11.4428
210 4K5S PM0 0.01385 0.40468 11.4428
211 2YBQ UP2 0.007725 0.40351 11.4428
212 2OD9 A1R NCA 0.001134 0.42708 11.9403
213 2J07 HDF 0.01036 0.40966 11.9403
214 2J07 FAD 0.01036 0.40966 11.9403
215 4IXW IXW 0.005201 0.40593 12.4378
216 1HFS L04 0.001115 0.43015 12.5
217 3LTW HLZ 0.005624 0.42075 12.9353
218 3RO7 TDR 0.0364 0.40862 12.9353
219 3WD6 GSH 0.00003265 0.44827 13.4328
220 4MP8 MLI 0.005052 0.41158 13.4328
221 4MP8 NAD 0.005052 0.41158 13.4328
222 2J8Z NAP 0.004778 0.40279 14.4279
223 3FXU TSU 0.001395 0.41601 14.9254
224 2YPO PHE 0.002397 0.41515 14.9254
225 1UF5 CDT 0.004963 0.40199 14.9254
226 1N6B DMZ 0.009301 0.40151 14.9254
227 1H82 GZZ 0.006758 0.42446 15.4229
228 1H82 FAD 0.005994 0.42446 15.4229
229 1Q3Q ANP 0.01878 0.40446 15.4229
230 2QLX RM4 0.01086 0.41394 15.7407
231 1GR0 NAD 0.02663 0.40651 15.9204
232 1HDR NAD 0.01739 0.40076 17.4129
233 4G19 GSH 0.001615 0.41499 17.9104
234 1BTN I3P 0.0002881 0.53509 23.5849
235 1EP2 FMN 0.001265 0.42238 25.3731
236 1EP2 ORO 0.006805 0.40336 25.3731
237 4AGS GSH 0.0002799 0.49748 27.3632
238 2C7G FAD 0.008502 0.41764 29.8507
239 3W8S GSH 0.000504 0.40691 30.3483
240 3ISO GSH 0.02023 0.40458 30.3483
241 2ON5 GSH 0.002149 0.45278 31.8408
242 4G10 GSH 0.000003432 0.48719 32.3383
243 4F0B GDS 0.001051 0.41984 32.3383
244 3KMZ EQO 0.003404 0.40528 36.8421
245 3N5O GSH 0.0005855 0.45092 39.3035
246 2V6K TGG 0.0006083 0.45019 40.796
247 2YCD GTB 0.0005548 0.42992 41.2935
248 3GX0 GDS 0.0009283 0.4272 41.791
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