Receptor
PDB id Resolution Class Description Source Keywords
6JZ6 1.61 Å EC: 3.-.-.- B-GLUCURONIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH C6- SUBSTITUTED URONIC ISOFAGOMINE RUMINOCOCCUS GNAVUS B-GLUCURONIDASE HYDROLASE
Ref.: SUBSTITUENT POSITION OF IMINOCYCLITOLS DETERMINES T POTENCY AND SELECTIVITY FOR GUT MICROBIAL XENOBIOTIC-REACTIVATING ENZYMES. J.MED.CHEM. V. 63 4617 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CKX A:701;
B:701;
 Valid;
Valid;
 none;
none;
 submit data
203.236 C9 H17 N O4 CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JZ2 1.29 Å EC: 3.-.-.- B-GLUCURONIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH URO ISOFAGOMINE AT 1.3 ANGSTROMS RESOLUTION RUMINOCOCCUS GNAVUS B-GLUCURONIDASE HYDROLASE
Ref.: SUBSTITUENT POSITION OF IMINOCYCLITOLS DETERMINES T POTENCY AND SELECTIVITY FOR GUT MICROBIAL XENOBIOTIC-REACTIVATING ENZYMES. J.MED.CHEM. V. 63 4617 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6JZ5 - BDP C6 H10 O7 [C@@H]1([C....
2 6JZ7 - CKU C9 H17 N O4 CCCN1C[C@@....
3 6JZ3 - CN0 C6 H11 N O5 C1[C@@H]([....
4 6JZ4 - EVA C6 H9 N O6 [C@@H]1([C....
5 6JZ6 - CKX C9 H17 N O4 CCC[C@H]1[....
6 6JZ8 - GCB C6 H8 O7 [C@@H]1([C....
7 6JZ2 - SJ5 C6 H11 N O4 C1[C@@H]([....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6JZ5 - BDP C6 H10 O7 [C@@H]1([C....
2 6JZ7 - CKU C9 H17 N O4 CCCN1C[C@@....
3 6JZ3 - CN0 C6 H11 N O5 C1[C@@H]([....
4 6JZ4 - EVA C6 H9 N O6 [C@@H]1([C....
5 6JZ6 - CKX C9 H17 N O4 CCC[C@H]1[....
6 6JZ8 - GCB C6 H8 O7 [C@@H]1([C....
7 6JZ2 - SJ5 C6 H11 N O4 C1[C@@H]([....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3K4D Ki = 7750 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF Ki = 208 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
4 6JZ5 - BDP C6 H10 O7 [C@@H]1([C....
5 6JZ7 - CKU C9 H17 N O4 CCCN1C[C@@....
6 6JZ3 - CN0 C6 H11 N O5 C1[C@@H]([....
7 6JZ4 - EVA C6 H9 N O6 [C@@H]1([C....
8 6JZ6 - CKX C9 H17 N O4 CCC[C@H]1[....
9 6JZ8 - GCB C6 H8 O7 [C@@H]1([C....
10 6JZ2 - SJ5 C6 H11 N O4 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CKX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CKX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CKX; Similar ligands found: 229
No: Ligand Similarity coefficient
1 MIG 0.9347
2 UEG 0.9327
3 PXL 0.9290
4 06B 0.9279
5 MMA 0.9243
6 K3Q 0.9191
7 NBV 0.9163
8 3MG 0.9143
9 20J 0.9125
10 BGC 0.9121
11 GAL 0.9111
12 GT0 0.9080
13 PXM 0.9080
14 JTH 0.9059
15 HXX 0.9055
16 EMZ 0.9052
17 UFO 0.9043
18 GM7 0.9041
19 60Q 0.9036
20 G3F 0.9033
21 S3B 0.9026
22 1X7 0.9023
23 GYP 0.9016
24 GI3 0.9014
25 5WU 0.9013
26 NTM 0.9013
27 MAN 0.9012
28 GCS 0.9011
29 QAS 0.9010
30 BK9 0.9007
31 ZZ8 0.9007
32 CKU 0.9005
33 PRZ 0.9004
34 PHT 0.8996
35 GLA 0.8994
36 M0Q 0.8994
37 GOX 0.8992
38 AMG 0.8985
39 8S0 0.8985
40 6VD 0.8980
41 PRF 0.8979
42 8XQ 0.8976
43 4KL 0.8970
44 LGC 0.8966
45 MBG 0.8962
46 GLC 0.8961
47 S7B 0.8959
48 2H5 0.8949
49 3RI 0.8941
50 QAT 0.8939
51 GIM 0.8935
52 VK3 0.8932
53 YSO 0.8931
54 OA3 0.8928
55 M0W 0.8925
56 FLV 0.8922
57 EJZ 0.8920
58 URC 0.8913
59 YQA 0.8913
60 GZ8 0.8911
61 C2U 0.8908
62 NTZ 0.8901
63 CKA 0.8899
64 AIN 0.8897
65 61O 0.8896
66 KIB 0.8896
67 UAN 0.8895
68 GJS 0.8895
69 M1H 0.8894
70 293 0.8885
71 HTP 0.8878
72 5WX 0.8877
73 IPT 0.8869
74 7B3 0.8869
75 GOG 0.8867
76 SHG 0.8861
77 NBG 0.8857
78 NOJ 0.8854
79 M3S 0.8851
80 DNC 0.8850
81 KG1 0.8845
82 XAN 0.8845
83 NOY 0.8843
84 MVL 0.8839
85 HHT 0.8835
86 M5N 0.8833
87 TSS 0.8832
88 AEZ 0.8831
89 DIU 0.8828
90 IFL 0.8823
91 GTZ 0.8821
92 GCB 0.8821
93 SXS 0.8820
94 M1E 0.8819
95 CR1 0.8819
96 KYA 0.8818
97 PLP 0.8816
98 V6F 0.8816
99 8TX 0.8815
100 HMQ 0.8815
101 KLW 0.8814
102 BMA 0.8810
103 BDP 0.8810
104 261 0.8810
105 G2F 0.8804
106 KP6 0.8802
107 CIT 0.8801
108 G1P 0.8801
109 15A 0.8801
110 5PX 0.8800
111 J01 0.8799
112 1GN 0.8793
113 MS9 0.8792
114 4XV 0.8788
115 TFU 0.8787
116 F12 0.8784
117 EVA 0.8784
118 AFR 0.8783
119 82I 0.8777
120 HQD 0.8777
121 H33 0.8772
122 HLZ 0.8770
123 4ME 0.8769
124 UQ 0.8767
125 2J9 0.8767
126 SYR 0.8767
127 3GQ 0.8766
128 ICT 0.8763
129 PMP 0.8762
130 ASO 0.8761
131 APS 0.8752
132 8W9 0.8744
133 NAG 0.8742
134 5VJ 0.8742
135 SOR 0.8740
136 F69 0.8739
137 LT8 0.8738
138 Z5P 0.8732
139 JR2 0.8732
140 MXX 0.8731
141 2FG 0.8728
142 K2P 0.8728
143 HPT 0.8728
144 GTL 0.8727
145 JYB 0.8726
146 8GK 0.8724
147 FBG 0.8722
148 GFP 0.8722
149 MEW 0.8716
150 0LH 0.8716
151 2JK 0.8713
152 149 0.8709
153 M6N 0.8707
154 HNQ 0.8707
155 Q7A 0.8706
156 I6G 0.8703
157 APZ 0.8702
158 ASC 0.8702
159 RM1 0.8698
160 FOT 0.8697
161 YIO 0.8696
162 GCU 0.8696
163 ZB1 0.8693
164 7A2 0.8692
165 X6X 0.8691
166 GT1 0.8689
167 39U 0.8688
168 GTR 0.8686
169 GDE 0.8686
170 7D2 0.8685
171 LKA 0.8685
172 W81 0.8683
173 GCV 0.8680
174 TXW 0.8677
175 KIA 0.8672
176 VOH 0.8671
177 N7I 0.8671
178 TNF 0.8671
179 4XS 0.8668
180 1X8 0.8667
181 S2T 0.8666
182 SRO 0.8666
183 AZ8 0.8665
184 E7R 0.8662
185 BY5 0.8656
186 3TJ 0.8655
187 692 0.8654
188 GIV 0.8651
189 6LW 0.8650
190 FH2 0.8649
191 49N 0.8648
192 NPL 0.8648
193 DMJ 0.8647
194 NDG 0.8640
195 MAG 0.8632
196 DEE 0.8623
197 GCW 0.8621
198 5NE 0.8620
199 LOG 0.8620
200 GAF 0.8620
201 XAZ 0.8617
202 FDK 0.8611
203 7WR 0.8610
204 K37 0.8608
205 57O 0.8605
206 EV0 0.8603
207 QM1 0.8600
208 9BZ 0.8600
209 MHK 0.8591
210 2CZ 0.8591
211 94B 0.8590
212 L46 0.8590
213 FHN 0.8588
214 SNY 0.8586
215 GI1 0.8581
216 F6P 0.8579
217 Q71 0.8578
218 NLA 0.8577
219 AHR 0.8575
220 KIF 0.8572
221 DHK 0.8569
222 5OF 0.8569
223 IBM 0.8567
224 AX3 0.8566
225 505 0.8565
226 GLF 0.8564
227 GNL 0.8540
228 NSG 0.8540
229 XH2 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JZ2; Ligand: SJ5; Similar sites found with APoc: 21
This union binding pocket(no: 1) in the query (biounit: 6jz2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6NCZ FYJ 41.0866
2 6NCZ FYJ 41.0866
3 6NCZ FYJ 41.0866
4 6NCZ FYJ 41.0866
5 6NCZ FYJ 41.0866
6 6NCZ FYJ 41.0866
7 6NCZ FYJ 41.0866
8 6NCZ FYJ 41.0866
9 6NCZ FYJ 41.0866
10 6NCZ FYJ 41.0866
11 6NCZ FYJ 41.0866
12 6NCZ FYJ 41.0866
13 6D50 GCB 42.4448
14 6D50 GCB 42.4448
15 6D6W GCU 44.3869
16 6D6W GCU 44.3869
17 6D6W GCU 44.3869
18 6D6W GCU 44.3869
19 6D6W GCU 44.3869
20 6D6W GCU 44.3869
21 6D6W GCU 44.3869
Pocket No.: 2; Query (leader) PDB : 6JZ2; Ligand: SJ5; 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: 6jz2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6JZ2; Ligand: SJ5; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 6jz2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6NCZ FYJ 41.0866
2 6NCZ FYJ 41.0866
3 6NCZ FYJ 41.0866
4 6NCZ FYJ 41.0866
5 6NCZ FYJ 41.0866
6 6NCZ FYJ 41.0866
7 6NCZ FYJ 41.0866
8 6NCZ FYJ 41.0866
9 6NCZ FYJ 41.0866
10 6NCZ FYJ 41.0866
11 6NCZ FYJ 41.0866
12 6NCZ FYJ 41.0866
13 6D50 GCB 42.4448
14 6D50 GCB 42.4448
15 6D6W GCU 44.3869
16 6D6W GCU 44.3869
17 6D6W GCU 44.3869
18 6D6W GCU 44.3869
19 6D6W GCU 44.3869
20 6D6W GCU 44.3869
21 6D6W GCU 44.3869
Pocket No.: 4; Query (leader) PDB : 6JZ2; Ligand: SJ5; 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: 6jz2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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