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Receptor
PDB id Resolution Class Description Source Keywords
3ZUY 2.2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE BILE ACID SYMPORTER ASBT. NEISSERIA MENINGITIDIS TRANSPORT PROTEIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE BILE ACID SODIUM SYMPORTER ASBT. NATURE V. 478 408 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LDA A:1314;
A:1315;
A:1316;
A:1317;
A:1318;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
NA A:1310;
A:1311;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PTY A:1319;
A:1320;
Invalid;
Invalid;
none;
none;
submit data
734.039 C40 H80 N O8 P CCCCC...
TCH A:1312;
A:1313;
Valid;
Valid;
none;
none;
submit data
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
3ZUY 2.2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE BILE ACID SYMPORTER ASBT. NEISSERIA MENINGITIDIS TRANSPORT PROTEIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE BILE ACID SODIUM SYMPORTER ASBT. NATURE V. 478 408 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ZUX - TCH C26 H45 N O7 S C[C@H](CCC....
2 3ZUY - TCH C26 H45 N O7 S 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 175 families.
1 3ZUX - TCH C26 H45 N O7 S C[C@H](CCC....
2 3ZUY - TCH C26 H45 N O7 S 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 149 families.
1 3ZUX - TCH C26 H45 N O7 S C[C@H](CCC....
2 3ZUY - TCH C26 H45 N O7 S 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 : 3ZUY; Ligand: TCH; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 3zuy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2YFB SIN None
2 3KP6 SAL None
3 1RTW MP5 None
4 2VWA PTY None
5 5UGW GSH 1.71429
6 3D9F N6C 2.16718
7 6F3M NAD 2.16718
8 5LX9 OLB 2.46479
9 5G57 6M5 2.47678
10 3LCV SAM 2.4911
11 3V49 PK0 2.63158
12 2AX9 BHM 2.73438
13 1UWK NAD 2.78638
14 1UWK URO 2.78638
15 5U97 PIT 2.78638
16 3AQT RCO 3.09598
17 5TVI MYR 3.26087
18 3BPX SAL 3.37838
19 3HP9 CF1 3.40557
20 4INB 1F6 3.42466
21 6BR8 6OU 3.57143
22 3O01 DXC 3.71517
23 4LY9 1YY 3.71517
24 1ZOA 140 4.02477
25 1YUC EPH 4.31373
26 2P4Y C03 4.33213
27 4WNK 453 4.64396
28 3LN0 52B 4.64396
29 4UHL VFV 5.57276
30 5LWY OLB 5.60748
31 1PZO CBT 5.70342
32 3RUG DB6 5.88235
33 3KO0 TFP 5.94059
34 1XVB BHL 6.81115
35 3FZG SAM 7
36 5C1M OLC 7.12074
37 5N26 CPT 8.24176
38 4XU6 TDA 9.04762
39 6CB2 OLC 9.55631
40 3G5K BB2 10.3825
41 6GMN F4E 10.5769
42 5CHR 4NC 11.6788
43 4MGA 27L 13.3333
44 4C2V YJA 13.6364
45 1JGS SAL 14.4928
46 2Y69 CHD 21.4286
Pocket No.: 2; Query (leader) PDB : 3ZUY; Ligand: TCH; 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: 3zuy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ZUY; Ligand: TCH; Similar sites found with APoc: 241
This union binding pocket(no: 3) in the query (biounit: 3zuy.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4XPL ACO None
2 5MT9 ARG None
3 1BWO LPC None
4 3HYK A3P None
5 5MT9 SRO None
6 2VBQ BSJ None
7 4URL XAM 0.619195
8 4E13 NAD 1.06007
9 2VVM FAD 1.23839
10 2VVL FAD 1.23839
11 4KBY C2E 1.44928
12 4EIL NDP 1.54799
13 6DQU GLY ILE ILE ASN THR LEU 1.54799
14 6F6E PLM 1.58228
15 3LL5 ATP 1.60643
16 1DEK DGP 1.65975
17 3COW 52H 1.66113
18 6GIU L69 1.80505
19 1KBI FMN 1.85759
20 3KJS DQ1 1.85759
21 3KJS NAP 1.85759
22 1RSG FAD 1.85759
23 2QV7 ADP 1.85759
24 1QM5 GLC GLC GLC PO4 SGC GLC 1.85759
25 4CA5 3EF 1.85759
26 1YY5 FAD 1.85759
27 1QM5 PLP 1.85759
28 3JU6 ARG 1.85759
29 3GDN HBX 1.85759
30 1W8S FBP 1.90114
31 1PCA CIT 1.98511
32 5UFS 1TA 2.01613
33 1RRM APR 2.07254
34 5OYH T99 2.07254
35 2QTR NXX 2.1164
36 5I34 IMP 2.16718
37 4GNI ATP 2.16718
38 2V3V MGD 2.16718
39 4DP3 MMV 2.16718
40 4DP3 NDP 2.16718
41 4BAE RWX 2.16718
42 1BXG HCI 2.16718
43 1H82 GZZ 2.16718
44 1H82 FAD 2.16718
45 2P4Q FLC 2.16718
46 4R57 ACO 2.27273
47 1M5B BN1 2.28137
48 1TMX BEZ 2.38908
49 4NE2 ADP 2.39521
50 4NE2 SH2 2.39521
51 4U9W COA 2.41546
52 2C43 COA 2.47678
53 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 2.47678
54 4UMX VVS 2.47678
55 4UMX NAP 2.47678
56 4AMV F6R 2.47678
57 4A1O AMZ 2.47678
58 2YYY NAP 2.47678
59 2YK7 CSF 2.47678
60 3UZO PLP 2.47678
61 5KTC COA 2.65957
62 5KTC FUH 2.65957
63 4RPO T6C 2.69058
64 3ZOK NAD 2.78638
65 4I4B NAD 2.78638
66 2Q9U FMN 2.78638
67 5YS9 FAD 2.78638
68 5MR6 FAD 2.78638
69 6F7L CWH 2.78638
70 5ZZ6 NAD 2.88462
71 5ZZ6 ADP 2.88462
72 3APT FAD 2.90323
73 6D6L FY4 2.94118
74 2H7C COA 2.95203
75 3RET SAL 2.9703
76 3RET PYR 2.9703
77 4BNU 9KQ 2.97398
78 2FT0 ACO 2.97872
79 4AVB ACO 3.09598
80 3CLH NAD 3.09598
81 4AT0 FAD 3.09598
82 3VSV XYS 3.09598
83 4DM8 REA 3.09598
84 5B0I BOG 3.09598
85 2IXB A2G 3.09598
86 2IXB NAD 3.09598
87 1I1D 16G 3.10559
88 1I1D COA 3.10559
89 3HBN UDP 3.19149
90 1QFY NAP 3.24675
91 1QFY FAD 3.24675
92 1QSM ACO 3.28947
93 1JQI FAD 3.35052
94 5TPR NAD 3.40557
95 2NLI FMN 3.40557
96 2NLI LAC 3.40557
97 1K97 ASP 3.40557
98 1K97 CIR 3.40557
99 2XSU PIE 3.52564
100 1NVM NAD 3.52564
101 3OJO NAD 3.71517
102 4YDD MGD 3.71517
103 4YDD MD1 3.71517
104 5Y9D FAD 3.71517
105 3KMZ EQO 3.71517
106 3TKY SAH 3.71517
107 2JLB UDM 3.71517
108 2DT5 NAD 3.79147
109 4YP5 NAP 3.8674
110 2EW5 Y12 3.8674
111 4LZJ 22H 3.9604
112 4FWE FAD 4.02477
113 4XSU UDP 4.02477
114 2CNT COA 4.02477
115 2I3G NAP 4.02477
116 4XSU GLC 4.02477
117 3QWB NDP 4.02477
118 1SIV PSI 4.0404
119 1FND FAD 4.14013
120 1FND A2P 4.14013
121 3IA4 NDP 4.32099
122 4P53 NAI 4.33437
123 4C3Y FAD 4.33437
124 4C3Y ANB 4.33437
125 4PGK Y69 4.33437
126 4KM2 ATR 4.33437
127 3TWO NDP 4.33437
128 3S2U UD1 4.33437
129 1R27 MGD 4.33437
130 1BUC FAD 4.33437
131 1IWE IMP 4.33437
132 6ER9 FAD 4.33437
133 6ER9 NAP 4.33437
134 2X06 NAD 4.33437
135 1ESW ACR 4.64396
136 1J3I NDP 4.64396
137 1EM6 NBG 4.64396
138 2QRD ATP 4.64396
139 5X68 FAD 4.64396
140 1AOE NDP 4.6875
141 1AOE GW3 4.6875
142 4PW9 MSS 4.71698
143 3R96 ACO 4.78723
144 3R96 AMP 4.78723
145 5URY PAM 4.79452
146 2FP2 TSA 4.81928
147 1QR0 COA 4.82456
148 5TZ6 7OD 4.87013
149 1JGT APC 4.95356
150 1JGT CMA 4.95356
151 4RLQ 3SK 4.95356
152 3WQQ NDP 4.95356
153 3WQQ IB3 4.95356
154 3F5K CE5 4.95356
155 5XU2 8EL 4.95356
156 5XU2 TPP 4.95356
157 5XU2 F6R 4.95356
158 1O5O U5P 4.97738
159 4X6F 3XU 4.98221
160 4FHT DHB 5.09554
161 4QJK COA 5.10638
162 4QJL COA 5.10638
163 5MTE BB2 5.10949
164 2BIF BOG 5.26316
165 4QVH COA 5.26316
166 1P9B IMO 5.26316
167 5LOF 70R 5.26316
168 1VLH PNS 5.26316
169 4U8P FDA 5.26316
170 3RYC GTP 5.26316
171 1XPM HMG 5.30303
172 1XPM CAA 5.30303
173 4YRY NAD 5.57276
174 2P9H IPT 5.57621
175 5FHI GSH 5.7377
176 3PMA SCR 5.79151
177 5ERG SAM 5.88235
178 1NZY BCA 5.88235
179 6GNF GLC 5.88235
180 4LBP 1WG 6
181 5TTJ FAD 6.19195
182 5WC2 ADP 6.19195
183 3QMN COA 6.20155
184 5AA4 6X4 6.50155
185 5H62 UDP 6.50155
186 1U8V FAD 6.53061
187 4KIB SAH 6.81115
188 6DIO NAD 6.81115
189 2HJ4 PNZ 6.92521
190 3RG9 NDP 7.08333
191 2WCJ M21 7.0922
192 1EGD FAD 7.12074
193 1RF6 GPJ 7.12074
194 1RF6 S3P 7.12074
195 4G6I RS3 7.14286
196 6CC0 EWM 7.173
197 4GUT FAD 7.25806
198 4HSU FAD 7.25806
199 4GUS FAD 7.25806
200 3CYI ATP 7.27273
201 5KZD RCJ 7.43034
202 3PCJ INO 7.5
203 4MRT COA 7.77778
204 2VZZ SCA 7.79817
205 1B4U DHB 7.91367
206 4NG2 OHN 7.9646
207 4KOT CE3 8.02469
208 1PVN MZP 8.04954
209 3QP8 HL0 8.15217
210 4KVX ACO 8.35913
211 4P86 5GP 8.74317
212 4QVB F42 8.84354
213 2WK1 SAH 8.86525
214 4LNU GTP 8.87574
215 4URN NOV 8.88889
216 3LL9 ADP 8.92193
217 6C0B PAM 8.97436
218 5URV NER 9.45946
219 3WSJ MK1 9.48276
220 3TMK T5A 9.72222
221 5O0B 9FE 9.87654
222 2W9S NDP 9.93789
223 5XDT ZI7 10.0649
224 5XJ8 NKO 10.4478
225 5XJ7 87O 10.4478
226 2O4N TPV 11.1111
227 3EYA FAD 11.1455
228 4RI1 ACO 11.2903
229 3HQJ COA 11.5385
230 6GAS FAD 12.0743
231 2IVD FAD 13.0031
232 2QA8 GEN 13.1783
233 6EDV COA 15.9794
234 1DR1 HBI 17.9894
235 1DR1 NAP 17.9894
236 2Y8L AMP 18.8854
237 2Y8L ADP 18.8854
238 5GP0 GPP 21.4765
239 4Z87 GDP 23.5294
240 5Z84 PGV 32.6087
241 5ZCO PGV 32.6087
Pocket No.: 4; Query (leader) PDB : 3ZUY; Ligand: TCH; 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: 3zuy.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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