Receptor
PDB id Resolution Class Description Source Keywords
6KO9 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE GEFITINIB INTERMEDIATE 1 BOUND RAMR DETERMINED WITH XTALAB SYNERGY SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHIMURIUM STR. 14028S MULTISITE BINDING POCKET HTH-MOTIF DNA BINDING PROTEIN
Ref.: DEVELOPMENT OF A STRUCTURE DETERMINATION METHOD USI MULTIDRUG-RESISTANCE REGULATOR PROTEIN AS A FRAMEWO BIOCHEM.BIOPHYS.RES.COMMUN. V. 518 402 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:202;
D:203;
D:202;
A:202;
C:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
XZ1 A:201;
D:201;
C:201;
B:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
319.718 C15 H11 Cl F N3 O2 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: XZ1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XZ1 1 1
2 DTQ 0.455696 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: XZ1; Similar ligands found: 269
No: Ligand Similarity coefficient
1 6XC 0.9423
2 658 0.9347
3 NVS 0.9322
4 196 0.9251
5 T34 0.9223
6 6JM 0.9220
7 I0D 0.9216
8 R9T 0.9214
9 X8I 0.9165
10 TQ4 0.9160
11 FZB 0.9154
12 FSE 0.9154
13 MYU 0.9134
14 3TI 0.9131
15 QUE 0.9127
16 HUL 0.9124
17 3WL 0.9121
18 338 0.9110
19 6QT 0.9108
20 LU2 0.9107
21 DQH 0.9106
22 MQ1 0.9097
23 Q92 0.9082
24 7FC 0.9077
25 E92 0.9076
26 TVC 0.9067
27 7LU 0.9061
28 1W3 0.9054
29 E9L 0.9047
30 TQ3 0.9045
31 9YD 0.9044
32 DEH 0.9041
33 MT6 0.9040
34 CDJ 0.9032
35 W8L 0.9024
36 LI4 0.9023
37 E8Z 0.9018
38 VT3 0.9014
39 E98 0.9008
40 M3W 0.9005
41 FUN 0.9004
42 40N 0.9002
43 D64 0.8999
44 1HP 0.8998
45 BER 0.8998
46 H2W 0.8997
47 S9T 0.8997
48 3G5 0.8995
49 DH2 0.8990
50 LI7 0.8988
51 EBB 0.8986
52 0DJ 0.8983
53 IRH 0.8981
54 SCE 0.8974
55 MYC 0.8974
56 RGK 0.8971
57 1R5 0.8969
58 97K 0.8968
59 AGI 0.8968
60 UI2 0.8964
61 35K 0.8959
62 6B5 0.8955
63 DN8 0.8952
64 NAR 0.8949
65 O9Z 0.8946
66 08C 0.8945
67 2WF 0.8945
68 O9Q 0.8943
69 FNA 0.8940
70 3F4 0.8936
71 DFV 0.8935
72 43G 0.8934
73 5WW 0.8933
74 58N 0.8933
75 KMP 0.8930
76 6BK 0.8928
77 JKN 0.8926
78 SAK 0.8924
79 UV4 0.8920
80 O9T 0.8919
81 SLX 0.8917
82 SZ5 0.8915
83 JTF 0.8900
84 T5J 0.8896
85 1UT 0.8895
86 HWB 0.8891
87 5ZM 0.8888
88 IYX 0.8888
89 6JP 0.8888
90 6JO 0.8888
91 1V4 0.8888
92 BJ4 0.8883
93 D4O 0.8883
94 J8G 0.8882
95 25F 0.8881
96 DFL 0.8876
97 GEN 0.8876
98 SGW 0.8872
99 GW9 0.8870
100 49J 0.8868
101 20D 0.8866
102 1Q4 0.8865
103 GOW 0.8860
104 NKI 0.8856
105 T61 0.8855
106 0H5 0.8853
107 QEI 0.8853
108 K97 0.8845
109 1V8 0.8844
110 6FX 0.8843
111 UNM 0.8842
112 A63 0.8842
113 797 0.8840
114 CWE 0.8836
115 1V3 0.8834
116 DX6 0.8831
117 5NN 0.8830
118 5XM 0.8829
119 QS4 0.8824
120 F91 0.8821
121 3DL 0.8820
122 27F 0.8818
123 91F 0.8812
124 6QX 0.8811
125 AV7 0.8810
126 1UZ 0.8808
127 0MB 0.8806
128 3Q1 0.8805
129 CUE 0.8805
130 7G2 0.8805
131 1UR 0.8803
132 H0V 0.8798
133 HAN 0.8794
134 WLH 0.8794
135 4JV 0.8792
136 3WK 0.8790
137 8M5 0.8789
138 3GX 0.8789
139 J8D 0.8788
140 TH1 0.8785
141 6DQ 0.8783
142 2ZI 0.8777
143 1V1 0.8776
144 WUL 0.8776
145 IMK 0.8775
146 JYM 0.8773
147 5EZ 0.8770
148 018 0.8768
149 6XR 0.8766
150 DLZ 0.8765
151 0RU 0.8765
152 A73 0.8765
153 F0C 0.8764
154 U4J 0.8763
155 YJX 0.8763
156 IY5 0.8759
157 74Z 0.8759
158 UAY 0.8758
159 6ZM 0.8757
160 GQZ 0.8755
161 BRY 0.8755
162 ZAR 0.8754
163 0DF 0.8753
164 MHB 0.8750
165 O53 0.8748
166 F13 0.8742
167 GQE 0.8742
168 F36 0.8736
169 9MK 0.8736
170 EFT 0.8735
171 NIF 0.8734
172 EEY 0.8733
173 499 0.8733
174 ECZ 0.8727
175 3Q2 0.8726
176 D9Q 0.8724
177 PIQ 0.8720
178 21E 0.8719
179 TVZ 0.8719
180 RDL 0.8717
181 W2E 0.8717
182 NQK 0.8716
183 4ZF 0.8710
184 DX2 0.8708
185 5E2 0.8708
186 JV5 0.8704
187 9ME 0.8702
188 EMU 0.8699
189 B7H 0.8698
190 020 0.8693
191 AX1 0.8691
192 T21 0.8690
193 23M 0.8690
194 9X0 0.8689
195 1V0 0.8687
196 F40 0.8685
197 XEV 0.8683
198 WG8 0.8682
199 NU3 0.8680
200 QDR 0.8678
201 RF2 0.8678
202 3AK 0.8677
203 1CE 0.8677
204 55H 0.8677
205 29F 0.8677
206 ECS 0.8676
207 MBT 0.8674
208 7SB 0.8673
209 80R 0.8671
210 06R 0.8669
211 7BH 0.8669
212 BUX 0.8666
213 2BI 0.8664
214 B4L 0.8663
215 KTM 0.8662
216 MRI 0.8662
217 QUG 0.8659
218 57D 0.8659
219 69W 0.8656
220 E7E 0.8653
221 GBJ 0.8653
222 108 0.8652
223 HMO 0.8651
224 NYJ 0.8646
225 6F3 0.8645
226 4P9 0.8644
227 A64 0.8642
228 8IP 0.8642
229 P34 0.8637
230 31F 0.8636
231 FO2 0.8630
232 9Y1 0.8628
233 GT2 0.8626
234 G2V 0.8616
235 DDC 0.8615
236 NPZ 0.8615
237 8EQ 0.8615
238 F08 0.8614
239 9CE 0.8614
240 LZ7 0.8612
241 ESM 0.8611
242 4K2 0.8607
243 L02 0.8604
244 BBP 0.8601
245 9RK 0.8601
246 3JC 0.8598
247 OUA 0.8592
248 BIT 0.8589
249 1GV 0.8587
250 XAV 0.8585
251 DX8 0.8584
252 P4L 0.8581
253 8RK 0.8577
254 Q12 0.8576
255 Q5M 0.8574
256 3RH 0.8572
257 JHY 0.8570
258 1BJ 0.8568
259 555 0.8566
260 ATU 0.8565
261 90G 0.8555
262 9C8 0.8554
263 AIQ 0.8554
264 VM7 0.8553
265 L2K 0.8543
266 LWS 0.8539
267 FYE 0.8532
268 5P7 0.8530
269 OUG 0.8525
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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