Receptor
PDB id Resolution Class Description Source Keywords
3QQA 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOB JEJUNI CAMPYLOBACTER JEJUNI ALPHA-HELICAL HELIX-TURN-HELIX DNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REPRESSOR DRUG BINDING TRANSCRI
Ref.: CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOBACTER JEJUNI. PROTEIN SCI. V. 20 712 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TCH A:211;
Valid;
none;
Kd = 1.5 uM
515.703 C26 H45 N O7 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QQA 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOB JEJUNI CAMPYLOBACTER JEJUNI ALPHA-HELICAL HELIX-TURN-HELIX DNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REPRESSOR DRUG BINDING TRANSCRI
Ref.: CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOBACTER JEJUNI. PROTEIN SCI. V. 20 712 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TCH; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TCH 1 1
2 GCH 0.771739 0.666667
3 CPS 0.737864 0.828947
4 1N7 0.726415 0.833333
5 6SB 0.666667 0.985075
6 TUD 0.653061 0.985075
7 5D5 0.653061 0.985075
8 CHO 0.485981 0.666667
9 7CW 0.433071 0.607595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QQA; Ligand: TCH; Similar sites found: 228
This union binding pocket(no: 1) in the query (biounit: 3qqa.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0006218 0.50106 None
2 1UO4 PIH 0.0009506 0.48308 None
3 2IYG FMN 0.001636 0.42352 None
4 1QH9 LAC 0.008234 0.42067 None
5 1GU3 BGC BGC BGC BGC BGC 0.004959 0.4193 None
6 4F4S EFO 0.01495 0.41708 None
7 1YRX FMN 0.001847 0.41682 None
8 3GF2 SAL 0.01924 0.41527 None
9 2VKL MLT 0.03788 0.41333 None
10 1H8P PC 0.03023 0.41174 None
11 4AF5 CIT 0.01561 0.40807 None
12 1PTR PRB 0.03016 0.4001 None
13 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0108 0.42754 0.925926
14 4LH7 NMN 0.01953 0.41345 1.38889
15 2Q8H TF4 0.03674 0.40738 1.38889
16 4OB6 S2T 0.002112 0.41028 1.85185
17 1Y9Q MED 0.008255 0.42062 2.08333
18 2XI7 XI7 0.0007726 0.51516 2.17391
19 1Y1A GSH 0.01037 0.45208 2.18579
20 3I7S PYR 0.00242 0.45922 2.31481
21 2CW6 3HG 0.003593 0.4589 2.31481
22 1O9U ADZ 0.005505 0.44949 2.31481
23 3O03 GCO 0.01361 0.42949 2.31481
24 1AUA BOG 0.007229 0.41238 2.31481
25 1Q3Q ANP 0.01198 0.4003 2.31481
26 3A0E M3M 0.01343 0.41104 2.72727
27 4F8L GAL 0.002762 0.48442 2.75862
28 2Q37 3AL 0.007554 0.41676 2.76243
29 3I0O SMI 0.000883 0.45742 2.77778
30 1RYI GOA 0.01214 0.45164 2.77778
31 1MZV AMP 0.0007081 0.44292 2.77778
32 4RJK PYR 0.008125 0.43359 2.77778
33 1B74 DGN 0.01258 0.42431 2.77778
34 5UC9 MYR 0.0282 0.42403 2.77778
35 3CL5 SIO 0.01542 0.41388 2.77778
36 2Y6P CTP 0.00456 0.41092 2.77778
37 1LTH FBP 0.0082 0.41007 2.77778
38 1O68 KIV 0.009087 0.40818 2.77778
39 3L24 GOA 0.03696 0.40725 2.77778
40 3DG6 MUC 0.003519 0.40637 2.77778
41 3DGB MUC 0.0058 0.4024 2.77778
42 2WCV FUC 0.007461 0.40697 2.85714
43 2WGC SIA GAL BGC 0.02759 0.42862 2.92398
44 5EQU AKG 0.02929 0.40628 2.95082
45 3UIE ADX 0.00204 0.41521 3
46 1JAC AMG 0.02173 0.42629 3.00752
47 3GM5 CIT 0.01915 0.40404 3.14465
48 1H8G CHT 0.008314 0.45778 3.15789
49 3AYS CT3 0.004995 0.40935 3.19149
50 1OGZ EQU 0.002952 0.41367 3.2
51 2ZWS PLM 0.008566 0.45706 3.24074
52 1H16 PYR 0.003957 0.44882 3.24074
53 1QB7 ADE 0.0009723 0.43748 3.24074
54 3K3K A8S 0.0001788 0.43424 3.24074
55 4BT5 23B 0.002121 0.42929 3.24074
56 4B16 NAG 0.03038 0.4185 3.24074
57 1H16 DTL 0.02331 0.41754 3.24074
58 1V6A TRE 0.01115 0.40937 3.24074
59 2NVK NAP 0.009075 0.40821 3.24074
60 1XX4 BAM 0.03833 0.40644 3.24074
61 1SQ5 ADP 0.004717 0.40585 3.24074
62 1SQ5 PAU 0.01214 0.40285 3.24074
63 5D63 FUC GLA GLA 0.02145 0.40179 3.24074
64 2VAR AMP 0.00789 0.40148 3.24074
65 1RYD GLC 0.02201 0.40128 3.24074
66 2YIV NBN 0.02851 0.40126 3.24074
67 3QP4 HL0 0.003454 0.40253 3.2967
68 1NF8 BOG 0.002389 0.4519 3.38164
69 1NF8 ISC 0.002513 0.41636 3.38164
70 1WGC SIA GAL BGC 0.02497 0.42306 3.50877
71 3HP9 CF1 0.03975 0.42431 3.7037
72 4LHM AZZ 0.007379 0.41721 3.7037
73 2VDJ HSE 0.01922 0.41529 3.7037
74 1X8X TYR 0.004328 0.41181 3.7037
75 1I1Q TRP 0.006712 0.40884 3.7037
76 1Z4V DAN 0.004225 0.40769 3.7037
77 1VR0 3SL 0.01002 0.40173 3.7037
78 1UF5 CDT 0.00818 0.40086 3.7037
79 1V7R CIT 0.01194 0.44017 3.76344
80 1JHG TRP 0.006405 0.41989 3.9604
81 4AIG FLX 0.007047 0.40343 3.9801
82 4HZO COA 0.001112 0.44668 4.16667
83 9LDT OXM 0.01079 0.44252 4.16667
84 1M1B SPV 0.002737 0.43601 4.16667
85 3JQ3 ADP 0.002362 0.42223 4.16667
86 1SJW NGV 0.001005 0.42197 4.16667
87 4HA6 PXM 0.006751 0.4189 4.16667
88 4W6Z ETF 0.03361 0.40937 4.16667
89 1OIK AKG 0.01546 0.40827 4.16667
90 1UOU CMU 0.003807 0.40509 4.16667
91 4FGC PQ0 0.003522 0.43123 4.24242
92 2D5X L35 0.007518 0.41685 4.25532
93 3F81 STT 0.04764 0.40154 4.37158
94 3I7V ATP 0.03806 0.41038 4.47761
95 1SS4 GSH 0.003505 0.4858 4.57516
96 1SS4 CIT 0.01987 0.44384 4.57516
97 1QY1 PRZ 0.001094 0.40414 4.5977
98 2QLX RM4 0.003067 0.44682 4.62963
99 3CBG FER 0.00918 0.4382 4.62963
100 4M5P MLA 0.01352 0.4373 4.62963
101 2HFK E4H 0.004403 0.42148 4.62963
102 2Z9V PXM 0.007489 0.41173 4.62963
103 3CQ5 PMP 0.006344 0.40985 4.62963
104 1F5F DHT 0.001755 0.40897 4.62963
105 2Q1A 2KT 0.01741 0.40592 4.62963
106 1EB9 HBA 0.00554 0.40316 4.62963
107 3ZPG 5GP 0.0006509 0.49651 4.71204
108 1U3I GSH 0.009169 0.41309 4.73934
109 1JGS SAL 0.0001046 0.56337 5.07246
110 3TKA CTN 0.0008517 0.52462 5.09259
111 2YD6 FLC 0.009675 0.45145 5.09259
112 1Q11 TYE 0.005693 0.41677 5.09259
113 1FBL HTA 0.004445 0.41136 5.09259
114 2YKX AKG 0.01882 0.40981 5.09259
115 1Y42 TYR 0.01016 0.40613 5.09259
116 4LIT AKG 0.01685 0.4015 5.09259
117 4JCA CIT 0.01261 0.43892 5.38922
118 1RZM E4P 0.002815 0.44856 5.55556
119 2Y7P SAL 0.004143 0.42259 5.55556
120 1CBF SAH 0.001734 0.41338 5.55556
121 4LSJ LSJ 0.0003501 0.41231 5.55556
122 1A27 EST 0.002206 0.40959 5.55556
123 4I71 AGV 0.002169 0.4018 5.55556
124 2OFD NGA 0.0154 0.40834 5.6338
125 3T2W BTN 0.002696 0.41996 5.7377
126 3WUC GLC GAL 0.001715 0.45145 5.83942
127 3WUD GLC GAL 0.02096 0.41344 5.88235
128 2V5E SCR 0.0284 0.42007 5.94059
129 3UDG TMP 0.003952 0.4568 6.01852
130 1KTC NGA 0.001441 0.44192 6.01852
131 4AMV F6R 0.000934 0.42311 6.01852
132 1WHT BZS 0.01277 0.41204 6.01852
133 3LIH RAF 0.001453 0.40777 6.01852
134 1KYZ SAH 0.0017 0.40543 6.01852
135 2W3L DRO 0.002209 0.46961 6.25
136 3W8S GSH 0.006512 0.41958 6.31068
137 1I0Z OXM 0.009424 0.43762 6.48148
138 1WRA PC 0.005369 0.43542 6.48148
139 4M51 BEZ 0.01301 0.42359 6.48148
140 3ZGE ASP 0.01671 0.41827 6.48148
141 3MAG 3MA 0.03155 0.41761 6.48148
142 4DYO SD4 0.004969 0.41419 6.48148
143 3P7I P7I 0.009036 0.40829 6.48148
144 1UBY DMA 0.002955 0.40099 6.48148
145 1ZS6 ADP 0.009014 0.4036 6.50888
146 4A6F SEP 0.004526 0.46257 6.66667
147 1Z44 NPO 0.007324 0.46085 6.94444
148 2F2U M77 0.000391 0.45312 6.94444
149 2W8Q SIN 0.006215 0.43244 6.94444
150 3I9U DTU 0.01347 0.41443 6.94444
151 4JP3 CIT 0.006324 0.40095 6.94444
152 1ZZ7 S0H 0.01098 0.40471 7.07071
153 1DL7 NCH 0.002671 0.48522 7.14286
154 4MRP GSH 0.01791 0.42929 7.40741
155 2VQ5 HBA 0.007331 0.42907 7.40741
156 3RKR NAP 0.001664 0.42825 7.40741
157 2VQ5 LDP 0.01742 0.42402 7.40741
158 4G28 0W8 0.003297 0.42146 7.40741
159 3S9K CIT 0.001516 0.51676 7.62712
160 3QDW A2G 0.01147 0.43329 7.69231
161 3QDV A2G 0.01602 0.42588 7.69231
162 3QDY A2G GAL 0.01662 0.41838 7.69231
163 3QDT A2G GAL 0.02226 0.41216 7.69231
164 3V78 ET 0.01594 0.40327 7.69231
165 3QDW NDG 0.02844 0.40131 7.69231
166 3QDV NDG 0.02983 0.40033 7.69231
167 1VBH PEP 0.0009976 0.45511 7.87037
168 2JC9 ADN 0.001462 0.44166 7.87037
169 1A8S PPI 0.0008998 0.4361 7.87037
170 3SIX GDP 0.003435 0.41114 7.87037
171 3SHR CMP 0.008564 0.40007 7.87037
172 3RK0 AMP 0.006671 0.40006 7.87037
173 3EW2 BTN 0.004833 0.41468 8.14815
174 4QVH FLC 0.0008392 0.51625 8.33333
175 3PMA SCR 0.003422 0.42609 8.33333
176 4NAO AKG 0.008598 0.42582 8.33333
177 3SQG COM 0.04482 0.40938 8.33333
178 3VCA PRO 0.01128 0.40664 8.33333
179 3BK2 U5P 0.00592 0.40206 8.33333
180 4P9Z NMI PTR 02K ASN NH2 0.01221 0.40275 8.54701
181 4K30 NLG 0.004722 0.42019 8.75
182 2OWZ CIT 0.001374 0.45581 8.7963
183 1PX8 XYP 0.005238 0.42371 8.7963
184 3GTD MLI 0.00794 0.41582 8.7963
185 1A59 CIT 0.02248 0.40616 8.7963
186 1KYV RBF 0.001465 0.41173 8.80503
187 3BY8 MLT 0.01921 0.40938 9.15493
188 2XDQ MGX 0.0008692 0.49015 9.25926
189 1P72 THM 0.00124 0.44468 9.28144
190 1Y8O ADP 0.002775 0.41946 9.375
191 1GJW GLC 0.006992 0.43003 10.1852
192 4ME6 ADP 0.01651 0.40189 10.1852
193 2OHV NHL 0.009975 0.4018 10.1852
194 1L0I PSR 0.01195 0.42958 10.2564
195 1JH7 UVC 0.01732 0.40098 10.582
196 4B7E OGA 0.005238 0.42371 10.6481
197 2Y0I AKG 0.007796 0.41617 10.6481
198 2WA4 069 0.003027 0.41325 10.6481
199 2YVF NAD 0.00664 0.41248 10.6481
200 1H2K OGA 0.01364 0.41073 10.6481
201 3P3N AKG 0.01382 0.41047 10.6481
202 2YVF FAD 0.009649 0.4058 10.6481
203 1H2M OGA 0.0203 0.40289 10.6481
204 1N9L FMN 0.0003703 0.42812 11.0092
205 4LWM MHO 0.01709 0.44644 11.0599
206 4M2K PLP 0.006037 0.41073 11.1111
207 2BZ1 TAU 0.01465 0.44405 11.2245
208 3KMZ EQO 0.0001334 0.40549 11.5741
209 4P4T GDP 0.001779 0.40475 11.5741
210 3H22 B53 0.0009817 0.42704 12.037
211 1P9B HDA 0.01042 0.41066 12.037
212 3KP6 SAL 0.003435 0.46184 12.5828
213 2Q3M MLA 0.01897 0.42213 12.963
214 1WTC ACP 0.0205 0.40805 12.963
215 1Y75 NAG 0.001752 0.43268 13.5593
216 2FYU FDN 0.001417 0.40814 13.5802
217 3VPQ GSH 0.01702 0.40131 14.2157
218 4KCF FMN 0.001594 0.42395 14.8148
219 1BTN I3P 0.001111 0.50994 15.0943
220 3LST SAH 0.003061 0.41307 15.2778
221 2ZJ5 ADP 0.01639 0.40203 15.7407
222 1KC7 PPR 0.004652 0.43834 17.1296
223 3IBH GSH 0.001725 0.40138 17.1296
224 1T0S BML 0.001193 0.47416 17.4419
225 1NU4 MLA 0.03172 0.41749 19.5876
226 1NP0 NGT 0.007815 0.4217 20.6897
227 2BO4 FLC 0.002178 0.45378 22.6852
228 1ECM TSA 0.01562 0.41169 33.945
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