Receptor
PDB id Resolution Class Description Source Keywords
6st0 1.5 Å NON-ENZYME: BINDING TAURINE ABC TRANSPORTER SUBSTRATE BINDING PROTEIN TAUA FROM COMPLEX WITH N-(2-ACETAMIDO)-2-AMINOETHANESULFONIC ACID ESCHERICHIA COLI (STRAIN K12) TAURINE SUBSTRATE BINDING PROTEIN ABC TRANSPORTER TRANSPOR
Ref.: DESOLVATION OF THE SUBSTRATE-BINDING PROTEIN TAUA D LIGAND SPECIFICITY FOR THE ALKANESULFONATE ABC IMPO TAUABC. BIOCHEM.J. V. 476 3649 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD B:404;
B:401;
A:403;
A:401;
B:403;
A:404;
A:402;
B:406;
B:405;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
LUQ A:405;
B:407;
 Valid;
Valid;
 none;
none;
 submit data
182.198 C4 H10 N2 O4 S C(CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6STL 1.3 Å NON-ENZYME: BINDING TAURINE ABC TRANSPORTER SUBSTRATE BINDING PROTEIN TAUA FROM COMPLEX WITH TAURINE ESCHERICHIA COLI (STRAIN K12) TAURINE SUBSTRATE BINDING PROTEIN ABC TRANSPORTER TRANSPOR
Ref.: DESOLVATION OF THE SUBSTRATE-BINDING PROTEIN TAUA D LIGAND SPECIFICITY FOR THE ALKANESULFONATE ABC IMPO TAUABC. BIOCHEM.J. V. 476 3649 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6ST0 - LUQ C4 H10 N2 O4 S C(CS(=O)(=....
2 6SSY - P7I C2 H8 N O3 P C(CP(=O)(O....
3 6STL - TAU C2 H7 N O3 S C(CS(=O)(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6ST0 - LUQ C4 H10 N2 O4 S C(CS(=O)(=....
2 6SSY - P7I C2 H8 N O3 P C(CP(=O)(O....
3 6STL - TAU C2 H7 N O3 S C(CS(=O)(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6ST0 - LUQ C4 H10 N2 O4 S C(CS(=O)(=....
2 6SSY - P7I C2 H8 N O3 P C(CP(=O)(O....
3 6STL - TAU C2 H7 N O3 S C(CS(=O)(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LUQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LUQ 1 1
2 3S5 0.441176 0.745763
3 IJ6 0.414634 0.728814
Similar Ligands (3D)
Ligand no: 1; Ligand: LUQ; Similar ligands found: 283
No: Ligand Similarity coefficient
1 KPC 0.9749
2 1HS 0.9647
3 2JJ 0.9634
4 AT3 0.9534
5 3PG 0.9518
6 2BX 0.9493
7 F98 0.9474
8 0L1 0.9439
9 FOM 0.9438
10 13P 0.9406
11 KPA 0.9384
12 SEP 0.9374
13 GPJ 0.9360
14 DEZ 0.9348
15 PC 0.9338
16 MF3 0.9337
17 QFJ 0.9333
18 1GP 0.9329
19 DER 0.9318
20 5DL 0.9313
21 NSB 0.9299
22 HBU 0.9296
23 E4P 0.9289
24 GLU 0.9283
25 MSL 0.9273
26 UN1 0.9272
27 AKG 0.9270
28 9GB 0.9266
29 CCD 0.9265
30 OSE 0.9264
31 OGA 0.9261
32 MES 0.9258
33 GUA 0.9257
34 CHH 0.9252
35 GPF 0.9249
36 RTK 0.9245
37 ARG 0.9238
38 IP8 0.9234
39 GVM 0.9230
40 LX1 0.9216
41 11C 0.9200
42 DHM 0.9200
43 HPV 0.9197
44 G3H 0.9189
45 MHN 0.9189
46 DGL 0.9183
47 ENW 0.9180
48 GLN 0.9174
49 OOG 0.9173
50 HPN 0.9173
51 DZA 0.9171
52 GWM 0.9165
53 DGN 0.9161
54 AG2 0.9152
55 AHN 0.9142
56 8GL 0.9141
57 PML 0.9132
58 3YP 0.9131
59 2FM 0.9129
60 4TB 0.9128
61 LTL 0.9127
62 4LR 0.9127
63 7UC 0.9124
64 NM3 0.9120
65 G3P 0.9116
66 PGH 0.9116
67 DXP 0.9115
68 DAR 0.9115
69 CCE 0.9104
70 AZM 0.9100
71 1PS 0.9096
72 2HG 0.9093
73 HG3 0.9086
74 152 0.9084
75 GGB 0.9080
76 GGL 0.9080
77 5OY 0.9076
78 Q06 0.9070
79 N6C 0.9068
80 ACA 0.9066
81 DHI 0.9064
82 DAL DAL 0.9060
83 4TP 0.9058
84 RES 0.9057
85 5LD 0.9056
86 SHV 0.9047
87 ILO 0.9046
88 IXW 0.9043
89 CIR 0.9042
90 S2G 0.9041
91 129 0.9039
92 HCI 0.9035
93 HMS 0.9033
94 OCA 0.9030
95 5XB 0.9029
96 LFC 0.9029
97 NPI 0.9027
98 KMH 0.9022
99 NLP 0.9021
100 26P 0.9021
101 KQY 0.9020
102 KDG 0.9017
103 2IT 0.9017
104 1X4 0.9013
105 LPA 0.9009
106 TEG 0.9008
107 LYS 0.9002
108 3HG 0.9002
109 GP9 0.8995
110 Q9Z 0.8994
111 SME 0.8994
112 CXP 0.8991
113 GVA 0.8990
114 SG3 0.8987
115 NNH 0.8985
116 7BC 0.8983
117 ENV 0.8977
118 IAR 0.8976
119 ONL 0.8974
120 URP 0.8967
121 PPY 0.8967
122 CYX 0.8962
123 RP3 0.8961
124 FB6 0.8957
125 BCH 0.8956
126 XRX 0.8953
127 API 0.8952
128 M44 0.8952
129 011 0.8949
130 9ON 0.8949
131 MTL 0.8949
132 TPO 0.8946
133 MVH 0.8943
134 Q03 0.8935
135 QMP 0.8934
136 5RP 0.8929
137 PRO GLY 0.8926
138 OEG 0.8926
139 SYC 0.8926
140 8EW 0.8923
141 PO6 0.8921
142 SYM 0.8921
143 CLT 0.8919
144 TZP 0.8918
145 JX7 0.8917
146 FK8 0.8917
147 S8V 0.8916
148 3LR 0.8915
149 3PO 0.8915
150 650 0.8915
151 O45 0.8915
152 HPO 0.8914
153 DIR 0.8913
154 ZGL 0.8905
155 MHO 0.8904
156 SSC 0.8900
157 HPS 0.8900
158 M45 0.8898
159 9YT 0.8895
160 7C3 0.8881
161 7OD 0.8880
162 1SH 0.8880
163 EXY 0.8876
164 CUW 0.8875
165 2FT 0.8874
166 ONH 0.8871
167 DHH 0.8869
168 DXG 0.8868
169 MLZ 0.8865
170 SOR 0.8863
171 M1T 0.8862
172 PHE 0.8861
173 ORN 0.8860
174 M3L 0.8858
175 XIZ 0.8858
176 BL0 0.8849
177 PSE 0.8846
178 9J3 0.8843
179 E79 0.8842
180 X1R 0.8841
181 MLY 0.8841
182 R5P 0.8837
183 M3P 0.8837
184 A5P 0.8834
185 R52 0.8833
186 DLY 0.8832
187 C5A 0.8829
188 J0Z 0.8827
189 GLO 0.8822
190 MZT 0.8820
191 3SL 0.8819
192 NF3 0.8818
193 LLH 0.8818
194 PBA 0.8815
195 5SP 0.8815
196 ATX 0.8811
197 8SZ 0.8810
198 AE3 0.8807
199 HPP 0.8805
200 6XA 0.8793
201 GLY GLY 0.8793
202 IVL 0.8791
203 1BN 0.8788
204 0VT 0.8787
205 A3M 0.8786
206 2D8 0.8786
207 49F 0.8786
208 GRQ 0.8782
209 TAG 0.8782
210 OC9 0.8776
211 L06 0.8775
212 ALA ALA 0.8774
213 C82 0.8772
214 NSD 0.8769
215 PPR 0.8767
216 GLR 0.8764
217 9SE 0.8764
218 6HN 0.8763
219 I38 0.8763
220 RAT 0.8763
221 3OL 0.8754
222 N9J 0.8749
223 S7A 0.8749
224 HGA 0.8746
225 64Z 0.8740
226 ZZU 0.8738
227 0CG 0.8735
228 SD4 0.8732
229 MPH 0.8731
230 D5X 0.8729
231 LPK 0.8729
232 4ZD 0.8723
233 MET 0.8723
234 LYN 0.8721
235 SOL 0.8720
236 CS2 0.8720
237 FUD 0.8718
238 REL 0.8717
239 BHU 0.8714
240 LY0 0.8710
241 PG0 0.8706
242 OCT 0.8700
243 6NA 0.8700
244 5WZ 0.8698
245 YIE 0.8697
246 B3U 0.8683
247 MEQ 0.8681
248 TX4 0.8674
249 OKG 0.8669
250 BHH 0.8667
251 GLY GLY GLY 0.8666
252 3QO 0.8663
253 Z70 0.8661
254 XRS 0.8658
255 E8U 0.8654
256 DX5 0.8636
257 HPL 0.8635
258 P23 0.8635
259 DAV 0.8632
260 HL4 0.8630
261 NOT 0.8628
262 37E 0.8621
263 HTX 0.8621
264 SB7 0.8617
265 NMM 0.8614
266 5XA 0.8612
267 SPD 0.8612
268 4JK 0.8612
269 M6H 0.8610
270 F90 0.8604
271 PMV 0.8603
272 16D 0.8602
273 GAE 0.8601
274 Q04 0.8582
275 RP5 0.8580
276 FIX 0.8570
277 HSX 0.8570
278 BHL 0.8569
279 GOJ 0.8562
280 HL5 0.8544
281 PRA 0.8531
282 LVD 0.8519
283 9J6 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6STL; Ligand: TAU; 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: 6stl.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6STL; Ligand: TAU; 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: 6stl.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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