Receptor
PDB id Resolution Class Description Source Keywords
1J99 1.99 Å EC: 2.8.2.2 CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULFOTRANSFERASE IN COMPLEX WITH SUBSTRATE HOMO SAPIENS DEHYDROEPIANDOSTERONE SULFOTRANSFERASE DHEA
Ref.: CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULPHOTRANSFERASE IN COMPLEX WITH SUBSTRATE. BIOCHEM.J. V. 364 165 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AND A:401;
Valid;
none;
submit data
288.424 C19 H28 O2 C[C@]...
HGI A:301;
A:302;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
454.399 Hg I2 I[Hg]...
IOD A:300;
Invalid;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J99 1.99 Å EC: 2.8.2.2 CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULFOTRANSFERASE IN COMPLEX WITH SUBSTRATE HOMO SAPIENS DEHYDROEPIANDOSTERONE SULFOTRANSFERASE DHEA
Ref.: CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULPHOTRANSFERASE IN COMPLEX WITH SUBSTRATE. BIOCHEM.J. V. 364 165 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J99 - AND C19 H28 O2 C[C@]12CC[....
2 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J99 - AND C19 H28 O2 C[C@]12CC[....
2 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QVU Ki = 283 uM NPO C6 H5 N O3 c1cc(ccc1[....
2 2D06 Ki = 83.2 uM EST C18 H24 O2 C[C@]12CC[....
3 3U3R - NPO C6 H5 N O3 c1cc(ccc1[....
4 3QVV Ki = 38 uM 3QV C10 H5 N O3 c1cc2c(cc1....
5 3U3O - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1Z29 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1Z28 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3U3M - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3U3K - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1LS6 - NPO C6 H5 N O3 c1cc(ccc1[....
11 3BFX - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
12 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
13 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
15 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
17 2GWH - PCI C6 H Cl5 O c1(c(c(c(c....
18 1Q20 - PLO C21 H32 O2 CC(=O)[C@H....
19 1Q22 - AND C19 H28 O2 C[C@]12CC[....
20 1Q1Z - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
22 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
23 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
25 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
27 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1J99 - AND C19 H28 O2 C[C@]12CC[....
29 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
30 2Z5F - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1AQU - EST C18 H24 O2 C[C@]12CC[....
32 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1BO6 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AND; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 AND 1 1
2 PLO 0.52 1
3 HC9 0.44186 0.868421
4 CLR 0.44186 0.864865
5 HC2 0.436782 0.846154
6 HC3 0.436782 0.846154
7 HCD 0.436782 0.846154
8 2DC 0.431818 0.804878
9 0T9 0.430108 0.894737
10 L39 0.425532 0.85
11 ASD 0.413333 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J99; Ligand: AND; Similar sites found: 207
This union binding pocket(no: 1) in the query (biounit: 1j99.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3W5J GDP 0.001841 0.48202 None
2 2PL3 ADP 0.002959 0.46155 None
3 4AG9 COA 0.02436 0.40979 None
4 5BQ5 ADP BEF 0.0242 0.40286 None
5 2VWT PYR 0.01024 0.44163 0.749064
6 2BO4 FLC 0.03205 0.41508 1.02389
7 1JJ7 ADP 0.01107 0.43941 1.15385
8 3B7G ANP 0.009836 0.42585 1.30435
9 3DKP ADP 0.004611 0.44672 1.63265
10 1RRC ADP 0.00152 0.48799 1.70648
11 2Y65 ADP 0.00529 0.45809 1.70648
12 1BO4 COA 0.03361 0.40259 1.78571
13 1BG2 ADP 0.002814 0.47417 2.04778
14 1QHG ATP 0.01047 0.41702 2.04778
15 3DC4 ADP 0.02534 0.41689 2.04778
16 2RCN GDP 0.02273 0.41134 2.04778
17 3G3R ANP 0.03857 0.40693 2.04778
18 2V5K OXM 0.02939 0.41045 2.09059
19 1ZJ6 G3D 0.01026 0.42493 2.13904
20 1FZQ GDP 0.01172 0.42606 2.20994
21 1YZG GDP 0.01249 0.42067 2.23464
22 1S8F GDP 0.02035 0.40654 2.25989
23 4NON GDP 0.01316 0.4235 2.30769
24 5LB3 ADP 0.005368 0.44806 2.38908
25 3MD0 GDP 0.01832 0.42018 2.38908
26 4DCT GDP 0.02231 0.40807 2.38908
27 5L3V GDP 0.02096 0.40591 2.38908
28 1ION ADP 0.01605 0.41159 2.46914
29 5E5U MLI 0.0112 0.45997 2.51256
30 4JLV ADP 0.03987 0.40236 2.60223
31 3CNL GNP 0.001638 0.47492 2.67176
32 3A4M ADP 0.002752 0.4686 2.69231
33 3GJ4 GDP 0.02647 0.40794 2.71493
34 3GJ3 GDP 0.02691 0.40757 2.71493
35 3GJ0 GDP 0.0275 0.40709 2.71493
36 3WYA GDP 0.007595 0.43568 2.73038
37 5KSZ GCP 0.01593 0.41175 2.73038
38 3E70 GDP 0.02898 0.40236 2.73038
39 3IIJ ADP 0.003359 0.45372 2.77778
40 4DKX GDP 0.007576 0.43574 2.77778
41 4E03 ADP 0.007772 0.43094 2.91262
42 1G3Q ADP 0.008801 0.42825 2.95359
43 2NCD ADP 0.004917 0.4581 3.07167
44 3LRE ADP 0.004875 0.45731 3.07167
45 2OBM ADP 0.006959 0.45127 3.07167
46 3DZD ADP 0.009798 0.41839 3.07167
47 1D8C GLV 0.04943 0.41612 3.07167
48 1P7T PYR 0.03719 0.41292 3.07167
49 1XMV ADP 0.02314 0.40727 3.07167
50 2ZFI ADP 0.03431 0.40213 3.07167
51 4TTQ ATP 0.005469 0.44295 3.25581
52 4AG5 ADP 0.00156 0.48548 3.41297
53 1T5C ADP 0.002621 0.47541 3.41297
54 2OG2 MLI 0.005902 0.43774 3.41297
55 3B9Q MLI 0.008405 0.43497 3.41297
56 1MKY GDP 0.008102 0.43425 3.41297
57 2GK6 ADP 0.03093 0.41221 3.41297
58 1SQ5 ADP 0.02892 0.4024 3.41297
59 1YRB GDP 0.01558 0.40877 3.43511
60 3IUY AMP 0.004261 0.44846 3.50877
61 3T1O GDP 0.02055 0.40634 3.53535
62 4WOP CTP 0.01037 0.41721 3.55556
63 3Q72 GNP 0.007715 0.43984 3.61446
64 1DS6 GDP 0.0153 0.42015 3.64583
65 1ZD9 GDP 0.01662 0.40109 3.7234
66 4J0Q GDP 0.004962 0.44985 3.75427
67 1SKQ GDP 0.005334 0.44821 3.75427
68 2WHX ADP 0.01626 0.42914 3.75427
69 4IEE AGS 0.03696 0.40411 3.75427
70 1M7G AV2 0.003794 0.45592 3.79147
71 1Y63 ADP 0.003111 0.45541 3.80435
72 1Z0F GDP 0.01136 0.42272 3.91061
73 4BQS ADP 0.019 0.41533 3.97727
74 3GJ7 GDP 0.0258 0.40851 4.08163
75 2AWN ADP 0.008339 0.44642 4.09556
76 1XP8 AGS 0.005985 0.4456 4.09556
77 1OXV ANP 0.01012 0.43367 4.09556
78 4KBF AMP 0.01248 0.42892 4.09556
79 4LC1 GDP 0.01442 0.42146 4.09556
80 2J4D MHF 0.0266 0.41887 4.09556
81 4PTX BGC 0.02534 0.40187 4.09556
82 1V8K ANP 0.03573 0.40122 4.09556
83 3Q85 GNP 0.01281 0.42409 4.14201
84 5KSP GDP 0.02927 0.40214 4.21053
85 2IYL GDP 0.02052 0.41362 4.22535
86 4KFU ACP 0.00361 0.463 4.24528
87 1G6H ADP 0.02037 0.42416 4.28016
88 4R2I ANP 0.0166 0.42679 4.28571
89 3AQ4 GDP 0.01823 0.41247 4.34783
90 1QHH ATP 0.009497 0.4266 4.3956
91 3BFV ADP 0.008895 0.43218 4.42804
92 1F9V ADP 0.005576 0.4557 4.43686
93 3IO3 ADP 0.01751 0.40974 4.43686
94 4HSE ADP 0.02984 0.40172 4.43686
95 1R0X ATP 0.01441 0.42566 4.54545
96 2HT6 GDP 0.01446 0.42557 4.5977
97 1KK1 GNP 0.00442 0.45246 4.77816
98 3U6B GDP 0.004604 0.45154 4.77816
99 4P3Y GDP 0.004833 0.45044 4.77816
100 2HCJ GDP 0.007322 0.44103 4.77816
101 1D8T GDP 0.008198 0.43399 4.77816
102 4G5G GDP 0.008932 0.43209 4.77816
103 1G7S GDP 0.01043 0.42457 4.77816
104 3U6K GDP 0.01277 0.42416 4.77816
105 5WRJ A3P 0.0001592 0.41377 4.77816
106 2IS6 ADP 0.02075 0.41337 4.77816
107 5WRI A3P 0.0001082 0.41046 4.77816
108 5FJJ MAN 0.02578 0.40874 4.77816
109 2BVN GNP 0.01638 0.40773 4.77816
110 2FAH GDP 0.02115 0.40242 4.77816
111 3BER AMP 0.02693 0.40755 4.81928
112 1VG0 GDP 0.02131 0.40226 4.83092
113 1RE0 GDP 0.01087 0.43206 4.87805
114 3N5C GDP 0.007945 0.43468 4.93827
115 2FSH ANP 0.0308 0.4083 5.11945
116 1Z0A GDP 0.01002 0.42159 5.17241
117 2CJW GDP 0.02178 0.41229 5.20833
118 2PZE ATP 0.03145 0.41298 5.24017
119 2WIC GNP 0.004243 0.44402 5.24345
120 2WJG GDP 0.01203 0.4255 5.31915
121 1VG1 GDP 0.009139 0.42744 5.40541
122 1VG9 GDP 0.01294 0.41991 5.40541
123 2XT3 ADP 0.002955 0.47045 5.46075
124 1GOJ ADP 0.004616 0.4567 5.46075
125 4LYA ATP 0.03129 0.40068 5.46075
126 3UIE ANP 0.02219 0.40471 5.5
127 3T5G GDP 0.005709 0.43347 5.52486
128 1LVG ADP 0.008033 0.44372 5.55556
129 2A5J GDP 0.01241 0.41704 5.75916
130 3TBK ANP 0.01324 0.43207 5.80205
131 5GOE GDP 0.01232 0.4172 5.80205
132 4IHQ ADP 0.02628 0.41194 5.80205
133 2X77 GDP 0.02569 0.40499 5.82011
134 1JJV ATP 0.001528 0.48572 5.82524
135 2WJH GDP 0.01401 0.41817 6.0241
136 1PUJ GNP 0.01213 0.41397 6.02837
137 1F6B GDP 0.03127 0.4007 6.06061
138 4FRZ ADP 0.008392 0.44434 6.14334
139 3P4X ADP 0.01428 0.42586 6.14334
140 1JWY GDP 0.01878 0.40489 6.14334
141 4YMU ATP 0.02192 0.41608 6.36364
142 4GOX A3P 0.00009366 0.48934 6.48464
143 1D2E GDP 0.02033 0.40323 6.48464
144 4WZ6 ATP 0.03412 0.41201 6.55172
145 1KY3 GDP 0.01281 0.41284 6.59341
146 3PQC GDP 0.019 0.42364 6.66667
147 2CBZ ATP 0.007946 0.44964 6.75105
148 1XX6 ADP 0.02317 0.42192 6.80628
149 1VBH PEP 0.007035 0.44995 6.82594
150 2DPY ADP 0.0151 0.42901 6.82594
151 2O0J ADP 0.01421 0.43043 7.16724
152 5HCN GCP 0.01051 0.42441 7.27969
153 1VHT BA3 0.01912 0.40787 7.33945
154 1KC7 PPR 0.005399 0.45915 7.50853
155 2D7D ADP 0.01342 0.42306 7.50853
156 2NUN ADP 0.04055 0.40197 7.50853
157 3COB ADP 0.003303 0.46747 7.84983
158 1OYY AGS 0.01228 0.42504 7.84983
159 1S9D GDP 0.02644 0.40436 7.88177
160 2W58 ADP 0.01933 0.4288 7.92079
161 3A1S GDP 0.01108 0.42327 8.13953
162 2QN6 GDP 0.007625 0.44011 8.19113
163 1YQT ADP 0.02852 0.41583 8.19113
164 2J0V GDP 0.02452 0.40601 8.49057
165 5BYK OAQ 0.0008427 0.40121 8.49421
166 5BYK A3P 0.0008427 0.40121 8.49421
167 3CPJ GDP 0.01975 0.40384 8.52018
168 4B47 GDP 0.008592 0.4374 8.87372
169 3H4S ADP 0.001518 0.48815 8.88889
170 4CVN ADP 0.001439 0.48364 8.90052
171 4YDS ATP 0.01457 0.42984 9.21053
172 2VVG ADP 0.005626 0.45032 9.55631
173 4PJ3 ANP 0.0222 0.4014 10.2389
174 1D5C GDP 0.01629 0.40459 10.4938
175 2G77 GDP 0.01128 0.41206 10.5802
176 1SVI GDP 0.02141 0.41663 11.7949
177 4A4Z ANP 0.005588 0.44247 11.9454
178 2XZ9 PYR 0.01079 0.43943 12.628
179 2VF7 ADP 0.01631 0.41488 12.628
180 1G6O ADP 0.002803 0.44849 12.7273
181 4QOS ADP 0.0196 0.40735 12.8302
182 4R43 GDP 0.01638 0.41864 12.9693
183 1GXU 2HP 0.00122 0.48111 14.2857
184 2V7Q ATP 0.009433 0.42286 14.6758
185 1W0J ADP 0.01171 0.4147 14.6758
186 2V7Q ADP 0.03273 0.40319 14.6758
187 1NST A3P 0.001361 0.45483 15.0171
188 3TK1 GDP 0.01209 0.4342 15.6997
189 1DAR GDP 0.01404 0.42206 16.3823
190 4PPF FLC 0.007073 0.45119 16.7235
191 3BOS CDP 0.0134 0.4231 17.3554
192 2ZR9 DTP 0.01145 0.42658 17.4061
193 3ZIA ATP 0.00878 0.42831 18.0328
194 3ZIA ADP 0.01522 0.40926 18.0328
195 4DID GDP 0.02388 0.40659 18.1347
196 1I4D GDP 0.01896 0.41939 18.3036
197 4GBM A3P 0.00008027 0.49222 18.43
198 2VOH CIT 0.04374 0.4109 19.1083
199 3WY9 GDP 0.005928 0.44582 25
200 1T8U A3P 0.00108 0.45126 28.6765
201 1ZRH A3P 0.002932 0.43189 29.927
202 3BD9 A3P 0.0003208 0.49969 30.7143
203 3MGB PAP 0.0003382 0.47377 32.4232
204 1X8J A3P 0.00001208 0.45375 34.8123
205 3GJ5 GDP 0.02686 0.40761 35.2941
206 5MEX SZZ 0.000003158 0.51622 41.2969
207 5MEX PAP 0.00002134 0.41969 41.2969
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