Receptor
PDB id Resolution Class Description Source Keywords
3VW2 2.34 Å NON-ENZYME: OTHER CRYSTAL STRUCUTURE OF THE BERBERINE-BOUND FORM OF RAMR (TRANSCRIPTIONAL REGURATOR OF TETR FAMILY) FROM SALMONELLA T YPHIMURIUM SALMONELLA TYPHIMURIUM TETR TRANSCRIPTIONAL REGULATOR FAMILY HTH-MOTIF TRANSCRIPTREGULATOR DNA BINDING TRANSCRIPTION REGULATOR
Ref.: THE CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANCE REGUL WITH MULTIPLE DRUGS NAT COMMUN V. 4 2078 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 D:302;
C:302;
B:302;
A:302;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
BER B:301;
D:301;
C:301;
A:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
336.361 C20 H18 N O4 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6IE8 2 Å NON-ENZYME: OTHER RAMR IN COMPLEX WITH CHOLIC ACID SALMONELLA TYPHIMURIUM (STRAIN 14028S 2262) TRANSCRIPTIONAL REGULATOR TETR FAMILY TRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF THE MULTIDRUG RESISTANCE REGUL COMPLEXED WITH BILE ACIDS. SCI REP V. 9 177 2019
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - ET C21 H20 N3 CC[n+]1c2c....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - ET C21 H20 N3 CC[n+]1c2c....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - ET C21 H20 N3 CC[n+]1c2c....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BER; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BER 1 1
2 8KL 0.59596 0.884615
3 DEH 0.447059 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: BER; Similar ligands found: 147
No: Ligand Similarity coefficient
1 SLX 0.9551
2 SAU 0.9529
3 CTI 0.9284
4 01I 0.9264
5 4B8 0.9214
6 LU2 0.9187
7 HBO BGC 0.9175
8 6B5 0.9171
9 MYC 0.9160
10 FSE 0.9150
11 QUE 0.9138
12 6FX 0.9121
13 5Z5 0.9119
14 N4N 0.9094
15 DN8 0.9083
16 MYU 0.9076
17 797 0.9067
18 4AJ 0.9065
19 3Q2 0.9037
20 3Q1 0.9030
21 AX1 0.9027
22 124 0.9021
23 785 0.9020
24 801 0.9018
25 6JP 0.9016
26 CUE 0.9000
27 XZ1 0.8998
28 609 0.8996
29 1V8 0.8987
30 AO 0.8962
31 36K 0.8959
32 MT6 0.8955
33 907 0.8954
34 E8Z 0.8927
35 X2L 0.8927
36 MBT 0.8914
37 SDN 0.8913
38 OSJ 0.8905
39 NKH 0.8904
40 BBP 0.8894
41 AGI 0.8890
42 517 0.8880
43 3DL 0.8877
44 338 0.8875
45 6JM 0.8854
46 HUL 0.8851
47 Q7U 0.8847
48 1UT 0.8847
49 1V0 0.8844
50 1UR 0.8843
51 IYX 0.8841
52 IRH 0.8839
53 OSD 0.8832
54 7FC 0.8827
55 3D9 0.8821
56 C9G 0.8811
57 WTI 0.8805
58 DX8 0.8804
59 0NJ 0.8803
60 A64 0.8801
61 MRI 0.8800
62 T21 0.8799
63 6BK 0.8795
64 KMP 0.8792
65 79X 0.8792
66 END 0.8790
67 F13 0.8789
68 HWB 0.8774
69 49J 0.8767
70 130 0.8766
71 A63 0.8765
72 97K 0.8765
73 DQH 0.8764
74 3TI 0.8760
75 3G5 0.8758
76 TNC 0.8757
77 RF2 0.8755
78 E98 0.8754
79 2WF 0.8750
80 27F 0.8748
81 1UZ 0.8746
82 NAR 0.8744
83 122 0.8743
84 STR 0.8741
85 E92 0.8733
86 7G2 0.8732
87 EXQ 0.8730
88 780 0.8725
89 FXE 0.8716
90 696 0.8715
91 J2W 0.8715
92 BRY 0.8714
93 3WL 0.8713
94 OSG 0.8712
95 0RA 0.8711
96 NGV 0.8707
97 9YD 0.8703
98 JV5 0.8701
99 BMZ 0.8700
100 120 0.8680
101 4HG 0.8680
102 E3U 0.8680
103 6WN 0.8676
104 J8D 0.8669
105 29F 0.8666
106 IXM 0.8666
107 NOM 0.8665
108 CR4 0.8660
109 3XL 0.8654
110 L43 0.8652
111 678 0.8644
112 K8W 0.8642
113 EBB 0.8640
114 DY9 0.8632
115 M16 0.8625
116 PLO 0.8622
117 F08 0.8618
118 4P9 0.8611
119 J2Q 0.8610
120 1V1 0.8606
121 802 0.8603
122 334 0.8588
123 INR 0.8584
124 V67 0.8584
125 06R 0.8582
126 20D 0.8581
127 1FJ 0.8580
128 0FZ 0.8578
129 1R5 0.8574
130 F33 0.8571
131 3G6 0.8565
132 F36 0.8565
133 3G8 0.8564
134 TFX 0.8563
135 T5J 0.8562
136 KC5 0.8561
137 BIT 0.8561
138 4BE 0.8547
139 08C 0.8543
140 196 0.8537
141 MKU 0.8532
142 6F3 0.8531
143 6WV 0.8529
144 A73 0.8523
145 1VG 0.8512
146 J45 0.8505
147 EQU 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6IE8; Ligand: CHD; 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: 6ie8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6IE8; Ligand: CHD; 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: 6ie8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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