Receptor
PDB id Resolution Class Description Source Keywords
2YVE 1.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE METHYLENE BLUE-BOUND FORM OF THE MU BINDING TRANSCRIPTIONAL REPRESSOR CGMR CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTIONAL REGULATOR HELIX-TURN-HELIX TETR-FAMILY TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF THE MULTIDRUG BINDING REPRESS CORYNEBACTERIUMGLUTAMICUM CGMR IN COMPLEX WITH INDU WITH AN OPERATOR J.MOL.BIOL. V. 403 174 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:3001;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:2003;
A:2004;
A:2005;
B:2001;
B:2002;
B:2006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MBT A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
284.399 C16 H18 N3 S CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YVE 1.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE METHYLENE BLUE-BOUND FORM OF THE MU BINDING TRANSCRIPTIONAL REPRESSOR CGMR CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTIONAL REGULATOR HELIX-TURN-HELIX TETR-FAMILY TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF THE MULTIDRUG BINDING REPRESS CORYNEBACTERIUMGLUTAMICUM CGMR IN COMPLEX WITH INDU WITH AN OPERATOR J.MOL.BIOL. V. 403 174 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2YVE - MBT C16 H18 N3 S CN(C)c1ccc....
2 2ZOZ - ET C21 H20 N3 CC[n+]1c2c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2YVE - MBT C16 H18 N3 S CN(C)c1ccc....
2 2ZOZ - ET C21 H20 N3 CC[n+]1c2c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 2YVE - MBT C16 H18 N3 S CN(C)c1ccc....
2 2ZOZ - ET C21 H20 N3 CC[n+]1c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MBT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MBT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MBT; Similar ligands found: 243
No: Ligand Similarity coefficient
1 AO 0.9977
2 124 0.9552
3 0NJ 0.9389
4 A05 0.9385
5 01I 0.9341
6 802 0.9317
7 801 0.9294
8 120 0.9293
9 907 0.9283
10 CR4 0.9250
11 1UR 0.9249
12 BMZ 0.9246
13 121 0.9239
14 4UM 0.9236
15 1UT 0.9228
16 334 0.9226
17 23M 0.9212
18 A64 0.9208
19 1V0 0.9207
20 HRD 0.9193
21 122 0.9190
22 SAU 0.9188
23 F08 0.9164
24 1V8 0.9149
25 517 0.9149
26 ESJ 0.9145
27 29F 0.9138
28 97K 0.9129
29 A8D 0.9128
30 U32 0.9125
31 BBP 0.9116
32 08C 0.9114
33 27F 0.9110
34 OLU 0.9108
35 L43 0.9098
36 WF4 0.9090
37 3MI 0.9089
38 123 0.9082
39 A63 0.9081
40 END 0.9079
41 06R 0.9063
42 A9E 0.9063
43 RF2 0.9060
44 1UZ 0.9041
45 E8Z 0.9040
46 CUE 0.9039
47 F36 0.9036
48 PRL 0.9035
49 72H 0.9035
50 ENY 0.9035
51 797 0.9029
52 E98 0.9029
53 XAV 0.9021
54 Z3R 0.9019
55 5Z5 0.9018
56 E92 0.9018
57 2WU 0.9017
58 GN5 0.9015
59 JL7 0.9015
60 F5N 0.9010
61 BRZ 0.9010
62 397 0.9004
63 C0V 0.8998
64 31F 0.8998
65 LC1 0.8998
66 W2E 0.8990
67 STR 0.8980
68 K7H 0.8976
69 272 0.8965
70 TFX 0.8964
71 3K1 0.8962
72 PLO 0.8961
73 NVS 0.8957
74 ECS 0.8952
75 1DR 0.8947
76 1R5 0.8943
77 KWD 0.8942
78 G2V 0.8930
79 LU2 0.8928
80 SLX 0.8922
81 62D 0.8922
82 EQU 0.8920
83 AD6 0.8920
84 135 0.8918
85 4P9 0.8918
86 BER 0.8914
87 ZTW 0.8913
88 O53 0.8911
89 WG8 0.8904
90 EST 0.8903
91 LZ3 0.8900
92 S98 0.8893
93 EES 0.8892
94 6VW 0.8888
95 KWV 0.8885
96 J2W 0.8884
97 7G2 0.8882
98 5OR 0.8878
99 GEN 0.8878
100 6ZE 0.8872
101 F33 0.8872
102 HUL 0.8871
103 338 0.8869
104 DFL 0.8869
105 1CA 0.8866
106 DEH 0.8865
107 LUM 0.8861
108 20N 0.8860
109 ESR 0.8860
110 0S0 0.8855
111 A9B 0.8852
112 DN8 0.8851
113 25F 0.8851
114 IDZ 0.8848
115 WZC 0.8842
116 P7V 0.8840
117 7B1 0.8840
118 A73 0.8832
119 A1Z 0.8830
120 3G6 0.8829
121 NKI 0.8828
122 CTI 0.8824
123 91F 0.8823
124 32F 0.8821
125 17M 0.8818
126 72G 0.8817
127 AJG 0.8815
128 ESM 0.8813
129 5WW 0.8801
130 9EG 0.8801
131 3F4 0.8800
132 HH6 0.8797
133 1VG 0.8794
134 FT2 0.8791
135 RGK 0.8790
136 SDN 0.8788
137 J3Z 0.8787
138 6JP 0.8784
139 2ZI 0.8780
140 DHT 0.8779
141 3G5 0.8778
142 KU1 0.8776
143 4CN 0.8774
144 6JM 0.8772
145 AX1 0.8769
146 5SD 0.8767
147 7FC 0.8766
148 IY5 0.8765
149 X2L 0.8762
150 1V1 0.8760
151 1UW 0.8760
152 LIG 0.8760
153 6DH 0.8756
154 AOM 0.8751
155 Q92 0.8751
156 79X 0.8749
157 7FZ 0.8748
158 1HP 0.8746
159 20D 0.8744
160 TES 0.8744
161 90G 0.8743
162 NIF 0.8741
163 7KE 0.8738
164 2OX 0.8738
165 6AN 0.8737
166 Q0K 0.8737
167 4HG 0.8734
168 T21 0.8733
169 3DL 0.8729
170 HCC 0.8727
171 1Q1 0.8719
172 0UL 0.8718
173 9C8 0.8716
174 9B2 0.8716
175 ASD 0.8713
176 AGI 0.8713
177 2JP 0.8711
178 AQN 0.8709
179 K3T 0.8708
180 D26 0.8705
181 ZUF 0.8703
182 68C 0.8703
183 NAR 0.8702
184 L02 0.8699
185 FNT 0.8699
186 1XS 0.8697
187 UN9 0.8690
188 T5J 0.8684
189 ESL 0.8683
190 DX8 0.8680
191 4KN 0.8679
192 609 0.8678
193 LWA 0.8677
194 0RA 0.8677
195 XZ1 0.8674
196 YZ9 0.8672
197 4UE 0.8664
198 R18 0.8664
199 JKN 0.8660
200 OUG 0.8656
201 OSJ 0.8655
202 ESZ 0.8651
203 4B8 0.8648
204 3WL 0.8648
205 Q7U 0.8644
206 47X 0.8644
207 MRE 0.8643
208 OUA 0.8641
209 BRN 0.8640
210 7GK 0.8640
211 35K 0.8631
212 TID 0.8629
213 FSE 0.8619
214 CDJ 0.8618
215 H4B 0.8616
216 5XM 0.8614
217 NZO 0.8606
218 K97 0.8604
219 2UV 0.8603
220 7FU 0.8597
221 MI2 0.8595
222 FJR 0.8592
223 F70 0.8585
224 PDN 0.8583
225 PIQ 0.8583
226 HPX 0.8582
227 UAY 0.8581
228 MXM 0.8579
229 WLH 0.8576
230 LI7 0.8575
231 J2Q 0.8567
232 0FZ 0.8566
233 BRY 0.8565
234 OSD 0.8560
235 PW8 0.8556
236 9AW 0.8555
237 8V8 0.8541
238 BX4 0.8539
239 JMM 0.8539
240 KMP 0.8531
241 QUE 0.8527
242 J1K 0.8526
243 4AU 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YVE; Ligand: MBT; 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: 2yve.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YVE; Ligand: MBT; 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: 2yve.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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