Receptor
PDB id Resolution Class Description Source Keywords
7C6N 2.05 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN (W177X) TRANSPORTER IN A CLOSED STATE BOUND TO CELLOTETRAOSE (FORM THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:501;
A:502;
A:501;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
SO3 A:503;
 Invalid;
 none;
 submit data
80.063 O3 S [O-]S...
EDO A:504;
B:502;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
FJO B:503;
A:505;
 Valid;
Valid;
 none;
none;
 submit data
108.093 C3 H8 O4 C(CO)...
BGC BGC BGC BGC D:1;
C:1;
 Invalid;
Valid;
 none;
none;
 submit data
666.579 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7C68 2.05 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN OF ABC TRANSPORTER IN A CLOSED STATE BOUND TO CELLOTETRAOSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FJO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FJO 1 1
Ligand no: 2; Ligand: BGC BGC BGC BGC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC 1 1
2 BMA MAN MAN 0.774194 1
3 BGC BGC BGC BGC BGC BGC 0.762712 1
4 GLC BGC BGC BGC 0.762712 1
5 BGC BGC BGC 0.762712 1
6 BGC BGC BGC BGC BGC BGC BGC 0.762712 1
7 BGC BGC BGC BGC BGC 0.762712 1
8 GAL GLA 0.677966 1
9 MAN MAN M6P 0.671429 0.785714
10 BGC GLC GLC 0.623188 1
11 MMA MAN MAN 0.623188 0.942857
12 MAN MAN MAN 0.621622 0.970588
13 GLC GLC GLC GLC GLC 0.611111 1
14 BGC GLC GLC GLC 0.611111 1
15 MAN MAN MAN MAN MAN MAN MAN 0.607595 1
16 GLC GLC GLC 0.597222 0.942857
17 BGC GLC GLC GLC GLC GLC 0.59375 1
18 BGC GLC GLC GLC GLC 0.59375 1
19 1GN ACY GAL 1GN BGC ACY GAL BGC 0.581395 0.6875
20 BGC GAL GLA 0.565217 1
21 BGC BGC BGC BGC BGC BGC BGC BGC 0.555556 1
22 GAL SO4 GAL 0.555556 0.66
23 GAL NAG GAL NAG GAL 0.536585 0.6875
24 MAN MAN BMA 0.534247 0.942857
25 BMA MAN MAN MAN MAN 0.530864 0.942857
26 NAG NAG MAN MAN MAN 0.527473 0.6875
27 BMA NGT MAN MAN 0.522727 0.66
28 BMA BMA BMA BMA GLA 0.519481 1
29 BMA MAN MAN MAN 0.518987 0.916667
30 AHR AHR AHR AHR AHR AHR 0.507692 0.857143
31 AHR AHR AHR AHR 0.507692 0.857143
32 AHR AHR AHR AHR AHR 0.507692 0.857143
33 MMA MAN 0.507463 0.942857
34 MBG GAL 0.507463 0.942857
35 MAN MAN MAN GLC 0.506667 1
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.494737 0.733333
37 NAG BMA MAN MAN MAN MAN 0.494505 0.733333
38 H1M MAN MAN 0.493671 0.868421
39 AHR AHR 0.484375 0.857143
40 MAN BMA MAN MAN MAN MAN MAN 0.483146 0.942857
41 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 1
42 NAG BMA MAN MAN MAN MAN MAN 0.476744 0.868421
43 GAL NAG GAL 0.47561 0.733333
44 NAG GAL GAL 0.475 0.733333
45 NDG BMA MAN MAN NAG MAN MAN 0.466019 0.6875
46 BQZ 0.453125 0.909091
47 BGC BGC BGC XYS XYS GAL GAL 0.450549 0.942857
48 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.45 0.6
49 BGC GAL NAG NAG GAL GAL 0.447917 0.6875
50 BGC BGC BGC XYS 0.447059 0.942857
51 MAN MAN MAN MAN MAN MAN MAN MAN 0.446809 0.846154
52 GCU BGC 0.445946 0.914286
53 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.444444 0.733333
54 BGC GAL NAG GAL 0.436782 0.733333
55 BMA MAN NAG 0.435294 0.733333
56 NAG NAG BMA MAN MAN MAN MAN 0.435185 0.634615
57 BGC BGC XYS XYS GAL 0.434783 0.942857
58 KDO MAN MAN MAN MAN MAN 0.433962 0.868421
59 GAL NAG FUC GAL 0.433333 0.717391
60 BGC GAL GLA NGA GAL 0.433333 0.733333
61 BGC BGC BGC XYS BGC XYS XYS 0.431818 0.942857
62 BGC BGC XYS BGC XYS XYS GAL 0.431579 0.942857
63 MAN BMA BMA BMA BMA BMA BMA 0.430556 1
64 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.430556 1
65 GLC GLC GLC GLC BGC GLC GLC 0.430556 1
66 BGC BGC GLC BGC XYS BGC XYS XYS 0.430233 0.916667
67 OPM MAN MAN 0.428571 0.804878
68 BGC BGC BGC XYS XYS GAL 0.425532 0.916667
69 NAG GAL BGC GAL 0.425287 0.733333
70 YZ0 MAN MAN NAG MAN 0.42268 0.702128
71 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.42268 0.942857
72 BGC BGC BGC XYS BGC XYS XYS GAL 0.42268 0.942857
73 GAL NGA A2G 0.421687 0.6875
74 NDG GLA GLC NAG GLC RAM 0.420561 0.673469
75 BGC BGC BGC XYS BGC XYS 0.420455 0.942857
76 FRU GLC GLA 0.419753 0.891892
77 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.416667 0.6875
78 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.416667 0.825
79 GAL AAL GAL AAL 0.41573 0.891892
80 NAG GAL NAG GAL 0.41573 0.6875
81 GAL AAL GAL AAL GAL AAL 0.41573 0.891892
82 NAG GAL NAG GAL NAG GAL 0.41573 0.673469
83 AHR FUB 0.415385 0.857143
84 GLC FRU GLA GLA 0.414634 0.891892
85 GLC FRU GLA GLA GLA 0.414634 0.891892
86 GLC GLC XYS XYS 0.414634 0.914286
87 Z9N GLC 0.413333 0.842105
88 BMA MAN MAN NAG GAL NAG 0.411765 0.6875
89 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.411111 0.942857
90 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.411111 0.942857
91 BGC BGC BGC BGC BGC XYS 0.411111 0.942857
92 FUC GAL 0.410959 0.941176
93 C4W NAG FUC BMA MAN 0.409524 0.634615
94 NAG BMA MAN MAN NAG GAL NAG GAL 0.407767 0.673469
95 BGC BGC XYS GAL 0.406977 0.942857
96 BGC GAL GLA NGA 0.406593 0.733333
97 BMA BMA BMA BMA GLA BMA GLA 0.406593 0.916667
98 NDG GLA NAG GLC RAM 0.40566 0.673469
99 NDG NAG GLA NAG GLC RAM 0.40566 0.673469
100 GLC U8V 0.405405 0.916667
101 A2G GAL NAG 0.404494 0.6875
102 BGC FUC GAL NAG GAL 0.40404 0.717391
103 GLC BGC FUC GAL 0.4 0.970588
104 NAG NAG FUL BMA MAN MAN NAG GAL 0.4 0.622642
105 GLC EDO GLC 0.4 0.942857
106 BGC GLA GAL 0.4 1
107 NGB 0.4 0.622642
108 BGC FUC GAL 0.4 0.970588
Similar Ligands (3D)
Ligand no: 1; Ligand: FJO; Similar ligands found: 308
No: Ligand Similarity coefficient
1 CHT 1.0000
2 ETM 0.9966
3 COM 0.9966
4 TAU 0.9954
5 XPO 0.9902
6 BTL 0.9849
7 EFS 0.9847
8 2HE 0.9840
9 P7I 0.9831
10 8X3 0.9821
11 9SB 0.9807
12 ETF 0.9667
13 HV2 0.9641
14 BAL 0.9605
15 HSW 0.9596
16 VX 0.9594
17 AOA 0.9590
18 MLI 0.9579
19 BUA 0.9571
20 BMD 0.9558
21 CP 0.9544
22 POA 0.9544
23 FCN 0.9526
24 VSO 0.9524
25 MLA 0.9511
26 PAE 0.9499
27 BUQ 0.9494
28 PPF 0.9494
29 PRI 0.9492
30 BU4 0.9476
31 TB0 0.9473
32 OPE 0.9458
33 CNH 0.9441
34 1AC 0.9438
35 SAR 0.9437
36 1SP 0.9434
37 TAN 0.9431
38 PGA 0.9430
39 7VD 0.9430
40 MMQ 0.9407
41 3BB 0.9399
42 S0H 0.9394
43 TB6 0.9386
44 FW5 0.9382
45 MTG 0.9369
46 NVI 0.9354
47 MPD 0.9352
48 ODV 0.9339
49 KIV 0.9338
50 3OH 0.9332
51 192 0.9313
52 EGD 0.9312
53 IHG 0.9311
54 MSF 0.9311
55 SLP 0.9308
56 2KT 0.9307
57 SSN 0.9300
58 A20 0.9289
59 DGY 0.9284
60 03W 0.9284
61 HIU 0.9278
62 SAT 0.9271
63 HLT 0.9261
64 DSN 0.9231
65 3HR 0.9220
66 SER 0.9219
67 THR 0.9217
68 C2N 0.9216
69 LER 0.9215
70 OXL 0.9211
71 C5J 0.9207
72 BVG 0.9206
73 3PY 0.9204
74 MAE 0.9195
75 PUT 0.9195
76 OXM 0.9195
77 AKB 0.9182
78 CYS 0.9179
79 MZ0 0.9176
80 DMG 0.9176
81 ITU 0.9174
82 39J 0.9174
83 VAL 0.9170
84 A3B 0.9169
85 BUB 0.9169
86 KG7 0.9168
87 MRY 0.9166
88 HUI 0.9166
89 SMB 0.9160
90 DBB 0.9160
91 PCT 0.9158
92 NCM 0.9157
93 2RA 0.9156
94 OXD 0.9151
95 GLY 0.9147
96 3GR 0.9144
97 IVA 0.9139
98 NVA 0.9139
99 MTD 0.9134
100 AAE 0.9132
101 ABU 0.9131
102 DSS 0.9124
103 3HL 0.9114
104 PPI 0.9113
105 9YL 0.9107
106 MLM 0.9106
107 R3W 0.9088
108 NIE 0.9085
109 DTL 0.9083
110 GOL 0.9080
111 BVC 0.9080
112 PYR 0.9078
113 ABA 0.9075
114 TFB 0.9061
115 2EZ 0.9053
116 IPH 0.9046
117 FAH 0.9046
118 PRO 0.9039
119 F3V 0.9038
120 LAC 0.9035
121 SGL 0.9034
122 BXO 0.9032
123 ASN 0.9024
124 DXX 0.9021
125 3ZS 0.9018
126 HGY 0.9018
127 GBL 0.9017
128 R2B 0.9015
129 GOA 0.9011
130 ALA 0.9009
131 HCS 0.9000
132 HSE 0.8994
133 9X7 0.8994
134 LEA 0.8993
135 A2Q 0.8991
136 2OP 0.8988
137 GLV 0.8988
138 DAB 0.8975
139 HVQ 0.8975
140 HBR 0.8973
141 HZP 0.8972
142 TZC 0.8971
143 GXV 0.8969
144 SYN 0.8968
145 1DU 0.8967
146 1CB 0.8965
147 MLT 0.8962
148 XAP 0.8958
149 CEJ 0.8957
150 P2D 0.8956
151 TFS 0.8956
152 ASP 0.8955
153 SIN 0.8955
154 CXL 0.8948
155 BYZ 0.8948
156 ATQ 0.8947
157 JZ6 0.8943
158 HBX 0.8943
159 FLA 0.8940
160 HSM 0.8937
161 DCY 0.8936
162 THE 0.8935
163 ETX 0.8931
164 AKR 0.8923
165 4MZ 0.8920
166 5KX 0.8911
167 2IM 0.8908
168 V1L 0.8908
169 HPY 0.8904
170 E60 0.8897
171 4JU 0.8895
172 2MH 0.8895
173 ES3 0.8894
174 PYZ 0.8894
175 DCL 0.8886
176 MEU 0.8878
177 PRS 0.8878
178 4HA 0.8877
179 5MP 0.8876
180 ALO 0.8876
181 2MZ 0.8875
182 BXA 0.8875
183 1MZ 0.8873
184 PIH 0.8870
185 DE2 0.8868
186 HYP 0.8868
187 R1X 0.8867
188 ABN 0.8862
189 6SP 0.8861
190 JZ5 0.8861
191 PE9 0.8856
192 MZY 0.8851
193 280 0.8849
194 93B 0.8844
195 F50 0.8842
196 PXO 0.8841
197 ILE 0.8838
198 23W 0.8835
199 D2P 0.8829
200 FPI 0.8828
201 MR3 0.8824
202 CIZ 0.8824
203 ISU 0.8824
204 HAE 0.8823
205 IMR 0.8823
206 PIS 0.8818
207 UYA 0.8816
208 2RH 0.8813
209 PPV 0.8810
210 AC5 0.8808
211 HVB 0.8807
212 MZW 0.8805
213 LMR 0.8802
214 2PC 0.8802
215 DAS 0.8801
216 4AX 0.8797
217 OHG 0.8797
218 HX2 0.8794
219 CSS 0.8793
220 POP 0.8790
221 CRD 0.8787
222 FUM 0.8783
223 J3K 0.8782
224 DPR 0.8781
225 1GP 0.8774
226 HAI 0.8774
227 G3P 0.8771
228 282 0.8771
229 1MR 0.8771
230 UY7 0.8768
231 TZZ 0.8768
232 T2C 0.8767
233 KPL 0.8762
234 SVJ 0.8761
235 4MV 0.8760
236 2HA 0.8760
237 LEU 0.8757
238 NMU 0.8754
239 LLQ 0.8751
240 2A1 0.8750
241 HYN 0.8749
242 3TR 0.8745
243 3SS 0.8744
244 1DH 0.8740
245 LDU 0.8739
246 25T 0.8736
247 GXE 0.8734
248 AHR 0.8727
249 ATO 0.8724
250 AML 0.8724
251 DTU 0.8722
252 2PN 0.8720
253 3MT 0.8719
254 FOA 0.8719
255 24T 0.8715
256 JBN 0.8715
257 TSZ 0.8712
258 AMC 0.8709
259 MBN 0.8708
260 XIX 0.8708
261 TEO 0.8708
262 APY 0.8706
263 A8C 0.8705
264 NMG 0.8704
265 HDA 0.8703
266 PYC 0.8703
267 GG6 0.8700
268 CMS 0.8694
269 TNE 0.8691
270 1BP 0.8689
271 IPU 0.8689
272 MGX 0.8684
273 PY7 0.8681
274 PCA 0.8672
275 OAA 0.8668
276 PYM 0.8667
277 NHY 0.8657
278 273 0.8656
279 C21 0.8656
280 3AP 0.8653
281 ORN 0.8652
282 MAK 0.8652
283 ICF 0.8649
284 278 0.8646
285 9A7 0.8645
286 MMU 0.8645
287 PAH 0.8644
288 PTO 0.8640
289 8CL 0.8634
290 TP5 0.8632
291 9PO 0.8628
292 NBE 0.8621
293 DZZ 0.8616
294 H3M 0.8616
295 TTO 0.8613
296 PYJ 0.8613
297 3SY 0.8604
298 1DQ 0.8600
299 98J 0.8593
300 BP9 0.8589
301 7WG 0.8587
302 13D 0.8587
303 AGU 0.8586
304 MDN 0.8584
305 B24 0.8578
306 BBU 0.8572
307 DPF 0.8563
308 51F 0.8557
Ligand no: 2; Ligand: BGC BGC BGC BGC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 G3I 0.9467
2 MGL SGC BGC BGC 0.9414
3 GTM BGC BGC GDA 0.9190
4 GS1 SGC BGC SGC 0.9179
5 MGL SGC GLC GLC 0.9143
6 FRU BGC BGC BGC 0.9138
7 BMA BMA BMA BMA 0.8922
8 BEM BEM BEM MAW 0.8681
9 RCB 0.8669
10 XYP XYP XYP XYP 0.8602
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; 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: 7c68.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; 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: 7c68.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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