Receptor
PDB id Resolution Class Description Source Keywords
4P06 2.1 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W METHYLUMBELLIFERYL SULFATE (MUS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MUX A:602;
B:603;
 Valid;
Valid;
 none;
none;
 submit data
256.232 C10 H8 O6 S CC1=C...
SO4 B:602;
B:601;
A:601;
 Invalid;
Invalid;
Invalid;
 none;
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
4P05 2.05 Å EC: 2.8.2.22 BACTERIAL ARYLSULFATE SULFOTRANSFERASE (ASST) H436N MUTANT W NITROPHENYL SULFATE (PNS) IN THE ACTIVE SITE ESCHERICHIA COLI CFT073 SULFOTRANSFERASE BETA PROPELLER ACTIVE SITE MUTANT TRANSF
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE PAPS-INDEPENDENT SULFOTRANSFER CATALYZED BY BACTERI SULFOTRANSFERASE AND THE ROLE OF THE DSBL/DSBL SYST FOLDING. BIOCHEMISTRY V. 53 1870 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P06 - MUX C10 H8 O6 S CC1=CC(=O)....
2 4P05 - 4NS C6 H5 N O6 S c1cc(ccc1[....
3 3ETS - 4MU C10 H8 O3 CC1=CC(=O)....
4 3ETT - NPO C6 H5 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MUX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MUX 1 1
2 KLV 0.574074 0.755102
Similar Ligands (3D)
Ligand no: 1; Ligand: MUX; Similar ligands found: 337
No: Ligand Similarity coefficient
1 5WS 0.9667
2 5WT 0.9435
3 ZHA 0.9405
4 2WU 0.9310
5 DT7 0.9297
6 7PJ 0.9261
7 SYE 0.9255
8 H4B 0.9234
9 ZRK 0.9222
10 2JK 0.9219
11 AC2 0.9217
12 22T 0.9191
13 47V 0.9173
14 N2M 0.9164
15 DK1 0.9134
16 CHQ 0.9129
17 ET0 0.9118
18 G1P 0.9113
19 657 0.9112
20 AH9 0.9085
21 K7H 0.9085
22 AZY 0.9080
23 2LW 0.9077
24 NKI 0.9074
25 57D 0.9073
26 78P 0.9063
27 3VX 0.9056
28 YE6 0.9050
29 6ZW 0.9044
30 NPL 0.9041
31 3JC 0.9040
32 HA6 0.9035
33 N91 0.9029
34 ZIP 0.9027
35 HBI 0.9024
36 KYN 0.9021
37 GO8 0.9019
38 FER 0.9015
39 52F 0.9008
40 B21 0.9008
41 JP2 0.9007
42 TXW 0.9006
43 G6P 0.9005
44 WLH 0.9004
45 ZRL 0.9001
46 34L 0.9000
47 DT9 0.8991
48 EV2 0.8984
49 3D3 0.8976
50 FZ0 0.8971
51 H35 0.8970
52 Q9T 0.8969
53 YE7 0.8969
54 CUH 0.8968
55 MIL 0.8967
56 L3L 0.8965
57 Q5M 0.8963
58 MD6 0.8960
59 2UD 0.8960
60 0J2 0.8959
61 PLP 0.8957
62 7A9 0.8956
63 HBO 0.8955
64 NWD 0.8953
65 UN9 0.8952
66 EYV 0.8950
67 HRM 0.8950
68 D9Z 0.8948
69 X0T 0.8945
70 AGI 0.8944
71 GA2 0.8944
72 WA2 0.8944
73 PMP 0.8943
74 5WN 0.8937
75 B61 0.8937
76 FCD 0.8933
77 5V6 0.8929
78 SKF 0.8929
79 ASE 0.8927
80 GZV 0.8922
81 HWH 0.8922
82 CX4 0.8920
83 7L4 0.8920
84 P83 0.8918
85 EYY 0.8917
86 RVE 0.8916
87 CDY 0.8915
88 0J5 0.8915
89 5E5 0.8915
90 2GQ 0.8915
91 FF2 0.8912
92 NAL 0.8909
93 FSU 0.8909
94 SU9 0.8909
95 GI4 0.8908
96 AMR 0.8907
97 ZEZ 0.8905
98 3D8 0.8905
99 CUT 0.8904
100 F5C 0.8903
101 NIY 0.8900
102 ELH 0.8896
103 PLR 0.8894
104 TRP 0.8893
105 RDT 0.8883
106 96Z 0.8882
107 92O 0.8881
108 BIO 0.8878
109 5V5 0.8877
110 EUH 0.8876
111 SRO 0.8874
112 6TJ 0.8872
113 5GT 0.8870
114 GLP 0.8866
115 1AJ 0.8865
116 NEU 0.8865
117 64F 0.8864
118 AJ4 0.8863
119 EYM 0.8863
120 NPA 0.8861
121 FC2 0.8861
122 GNR 0.8860
123 AH3 0.8859
124 XI7 0.8859
125 S7P 0.8858
126 UAY 0.8854
127 H2B 0.8853
128 5XL 0.8852
129 D1G 0.8851
130 ZSP 0.8850
131 4ZF 0.8849
132 5WK 0.8848
133 39Z 0.8848
134 4MB 0.8848
135 M02 0.8847
136 KF5 0.8847
137 BG6 0.8846
138 ONZ 0.8845
139 GNG 0.8844
140 S7G 0.8841
141 2FX 0.8841
142 CTE 0.8840
143 55D 0.8840
144 1HR 0.8840
145 J38 0.8840
146 B2E 0.8840
147 4AU 0.8840
148 QME 0.8833
149 6HP 0.8833
150 0FR 0.8830
151 ARP 0.8828
152 IOP 0.8828
153 IOS 0.8827
154 4AB 0.8826
155 ZEA 0.8824
156 8M5 0.8823
157 4NS 0.8820
158 EYA 0.8818
159 QUB 0.8817
160 4BX 0.8816
161 I2E 0.8815
162 6DQ 0.8813
163 4L2 0.8812
164 KWB 0.8808
165 FHV 0.8807
166 MBP 0.8807
167 TMG 0.8806
168 E7S 0.8805
169 CG 0.8803
170 4NP 0.8803
171 M5H 0.8802
172 27K 0.8802
173 AH6 0.8801
174 MPP 0.8801
175 LP8 0.8800
176 EYJ 0.8799
177 JGY 0.8796
178 9KZ 0.8796
179 STV 0.8791
180 9F8 0.8789
181 S7D 0.8789
182 M01 0.8789
183 ALR 0.8788
184 FY8 0.8787
185 2JX 0.8786
186 3Y7 0.8785
187 BDI 0.8784
188 3AK 0.8784
189 BGP 0.8784
190 MS0 0.8783
191 DTR 0.8781
192 CL9 0.8780
193 XG1 0.8779
194 5ER 0.8779
195 27M 0.8774
196 CC6 0.8771
197 MUK 0.8764
198 NEO 0.8763
199 AUV 0.8763
200 BQ2 0.8762
201 HFT 0.8762
202 GJW 0.8761
203 S8G 0.8759
204 8HG 0.8759
205 FNT 0.8759
206 6Q3 0.8758
207 L07 0.8758
208 D87 0.8757
209 108 0.8757
210 3N1 0.8756
211 PXP 0.8756
212 C4E 0.8754
213 PUE 0.8752
214 D2G 0.8751
215 7AP 0.8749
216 N7I 0.8749
217 NFZ 0.8749
218 YO5 0.8746
219 GC2 0.8745
220 3IL 0.8744
221 PE2 0.8744
222 BHS 0.8742
223 TJM 0.8740
224 NAR 0.8739
225 MPU 0.8738
226 4R1 0.8734
227 CC5 0.8733
228 GOE 0.8731
229 EMU 0.8729
230 B4L 0.8729
231 4Z9 0.8728
232 BL0 0.8727
233 B4O 0.8725
234 3XH 0.8725
235 BC3 0.8722
236 B41 0.8718
237 R9Y 0.8718
238 LTN 0.8717
239 8RK 0.8712
240 3N0 0.8710
241 GXD 0.8708
242 IBP 0.8707
243 8OB 0.8707
244 EY2 0.8706
245 PNP 0.8705
246 EVO 0.8705
247 9BF 0.8704
248 A6W 0.8704
249 5SJ 0.8703
250 PQT 0.8695
251 1CE 0.8694
252 FCW 0.8694
253 WV7 0.8694
254 C09 0.8693
255 3LJ 0.8692
256 JHY 0.8690
257 KU1 0.8685
258 NTF 0.8683
259 A4V 0.8682
260 OA1 0.8681
261 8Y7 0.8680
262 X04 0.8679
263 CMG 0.8673
264 12R 0.8673
265 FT6 0.8673
266 C9E 0.8671
267 JVD 0.8670
268 5WM 0.8670
269 0J4 0.8670
270 8OE 0.8666
271 B0K 0.8665
272 G30 0.8664
273 X2M 0.8664
274 3L1 0.8661
275 3D1 0.8658
276 D8Q 0.8658
277 MXD 0.8656
278 K68 0.8654
279 F1X 0.8648
280 HMZ 0.8648
281 P4T 0.8646
282 H7S 0.8645
283 UN4 0.8642
284 0RY 0.8641
285 NK5 0.8640
286 M6P 0.8639
287 PZP 0.8639
288 GHQ 0.8639
289 2L2 0.8636
290 CIY 0.8633
291 APS 0.8629
292 3SU 0.8628
293 C0W 0.8628
294 D80 0.8625
295 AP6 0.8618
296 QIF 0.8617
297 1Q4 0.8615
298 O82 0.8613
299 MUR 0.8613
300 IPD 0.8612
301 EQA 0.8610
302 TR4 0.8607
303 GMP 0.8604
304 6C5 0.8598
305 4XF 0.8598
306 UFO 0.8597
307 QEI 0.8596
308 DAH 0.8593
309 WL3 0.8593
310 TU0 0.8593
311 M6D 0.8592
312 F6P 0.8592
313 2P3 0.8592
314 3VW 0.8589
315 ZYV 0.8587
316 I59 0.8584
317 67Y 0.8582
318 6N4 0.8578
319 CSN 0.8574
320 NIQ 0.8573
321 LQG 0.8571
322 6C9 0.8570
323 7VF 0.8569
324 0F3 0.8568
325 FT1 0.8568
326 K75 0.8568
327 2LT 0.8567
328 IKY 0.8565
329 F02 0.8564
330 4GU 0.8563
331 V2Z 0.8558
332 4GP 0.8557
333 TA6 0.8556
334 XFE 0.8549
335 BVD 0.8542
336 1BW 0.8540
337 7MW 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4p05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P05; Ligand: 4NS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4p05.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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