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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 291 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 247 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 209 families.
1 2YVE - MBT C16 H18 N3 S CN(C)c1ccc....
2 2ZOZ - ET C21 H20 N3 CC[n+]1c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MBT 1 1
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: 174
This union binding pocket(no: 1) in the query (biounit: 2yve.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3D78 NBB None
2 5BV6 35G None
3 5G3N X28 None
4 5KZV HCD None
5 4CPH LH4 None
6 1UVC STE None
7 3PNL ADP None
8 2HPL ASP ASP LEU TYR GLY None
9 1SWG BTN None
10 1YC4 43P 1.08108
11 4S15 4D8 1.08108
12 2JJK R15 1.08108
13 4ELG 52J 1.20482
14 3BZ3 YAM 1.62162
15 2VHW NAI 1.62162
16 5G41 AP5 1.62162
17 3NW7 LGV 1.62162
18 4XB4 45D 1.62162
19 5U3B 7TD 1.62162
20 1XZ3 ICF 1.72414
21 2FP2 TSA 1.80723
22 5ML3 DL3 2.01342
23 4K26 SFF 2.16216
24 5XJ7 87O 2.16216
25 6FX0 E9T 2.16216
26 5K13 6Q7 2.16216
27 4V24 GYR 2.16216
28 3L1N PLM 2.16216
29 5XJ8 NKO 2.16216
30 3KMZ EQO 2.16216
31 1GHE ACO 2.25989
32 2QO4 CHD 2.38095
33 5CSD ACD 2.51572
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.7027
35 3RUU 37G 2.7027
36 4MRP GSH 2.7027
37 4P42 PEE 2.7027
38 5ICK FEZ 2.7027
39 4ORM ORO 3.24324
40 4ORM FMN 3.24324
41 4ORM 2V6 3.24324
42 4UA3 COA 3.24324
43 4ER2 IVA VAL VAL STA ALA STA 3.24324
44 1TV5 N8E 3.24324
45 5LPA 71R 3.24324
46 5LPA ATP 3.24324
47 3WH1 NAG NAG NAG NAG 3.24324
48 4W4S B29 3.24324
49 5TPR NAD 3.24324
50 3FHQ BMA NGT MAN MAN 3.24324
51 4CRZ ACO 3.4965
52 5K7K 6RJ 3.78378
53 5IBE 69M 3.78378
54 2EG5 XTS 3.78378
55 5EW9 5VC 3.78378
56 4AG8 AXI 3.78378
57 4ASE AV9 3.78378
58 3VHE 42Q 3.78378
59 4TWP AXI 3.78378
60 5ABH YWN 3.78378
61 4XU6 TDA 3.80952
62 3R5Y F42 4.08163
63 1NV8 SAM 4.22535
64 2GQT FAD 4.32432
65 1SAY PYR 4.32432
66 3O01 DXC 4.32432
67 5XWV 8H6 4.32432
68 5IXK 6EW 4.32432
69 6ESN BWE 4.32432
70 1XVB BHL 4.32432
71 3GFZ FMN 4.32432
72 5XVR TRH 4.32432
73 1VLH PNS 4.62428
74 1XX4 BAM 4.86486
75 5LX9 OLB 4.86486
76 5CAD PCA 4.86486
77 5NTW 98N 4.86486
78 5N69 2OW 4.86486
79 5LS7 ACO 4.90196
80 2D5X L35 4.96454
81 4ASJ N6A 5.40541
82 3F10 8HG 5.40541
83 4MKF AP5 5.40541
84 4INW 1EY 5.40541
85 1EYQ NAR 5.40541
86 3WBG 2AN 5.88235
87 2OFV 242 5.94595
88 4MGB XDH 5.94595
89 5A4W QCT 5.94595
90 5OLK DTP 5.94595
91 3KB9 BTM 5.94595
92 4MGD 27N 5.94595
93 5BYK OAQ 6.48649
94 5BYK A3P 6.48649
95 5EYP GDP 6.48649
96 3B6Z CO7 6.48649
97 6B21 C9V 6.48649
98 4TXJ THM 6.48649
99 3W5N RAM 6.48649
100 2PX6 DH9 6.48649
101 2R40 20E 6.76692
102 2R40 EPH 6.76692
103 6GG9 FMN 6.79012
104 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 7
105 5ICE SAH 7.02703
106 4CRL C1I 7.02703
107 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7.56302
108 3DST GRG 7.56757
109 5B4B LP5 7.56757
110 3KFC 61X 7.56757
111 2OO8 RAJ 7.56757
112 5HVA DUP 7.85714
113 5DEY 59T 8.10811
114 6H3O FAD 8.10811
115 2J8C U10 8.10811
116 4UBT 3G6 8.64865
117 5XDT ZI7 8.64865
118 1RQJ RIS 8.64865
119 1BOB ACO 9.18919
120 4U0I 0LI 9.72973
121 3F3E LEU 9.72973
122 2AIB ERG 10.2041
123 5ECP ATP 10.2703
124 5ECP JAA 10.2703
125 5ECP MET 10.2703
126 5UC1 486 10.2703
127 5LGA 6VH 10.2703
128 5E7V M7E 10.2703
129 4Q0A 4OA 10.2703
130 4WT2 3UD 10.4762
131 3JZB 4HY 10.8108
132 1NHZ 486 10.8108
133 3POT TP7 10.8108
134 3POT COM 10.8108
135 3POT TXZ 10.8108
136 2NVA PL2 10.8108
137 4KXL 6C6 11.3514
138 2ZKJ ADP 11.3514
139 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 11.3514
140 2QJY SMA 11.3514
141 1DZK PRZ 11.465
142 4OIV XX9 11.5044
143 4WO4 JLS 12
144 5C9J STE 12.1212
145 5U98 1KX 12.1212
146 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 12.1212
147 3CXH SMA 12.1495
148 5UC4 83S 12.2727
149 5XPL 8C9 12.4324
150 2O4J VD4 12.4324
151 4OH4 ANP 12.4324
152 5N1Q TP7 13.5135
153 2A06 SMA 13.5802
154 5O0J GLC 15.1351
155 1XPK HMG 16.2162
156 1XPM HMG 16.2162
157 5A8R TP7 16.2162
158 1CS4 FOK 16.7568
159 1CS4 101 16.7568
160 5YLT C7N 16.7568
161 2HW2 RFP 17.4825
162 4EE7 PIS 17.8378
163 1N1G BCP 17.8378
164 5GK9 ACO 18.3784
165 6A5Y 9R0 20
166 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 20
167 3FAL LO2 20
168 4V1T ADP 20.3125
169 2DYR PGV 20.4082
170 5ZCO PGV 20.4082
171 2RH1 CAU 27.027
172 3BEJ MUF 36
173 3IPQ 965 36
174 3DCT 064 47.619
Pocket No.: 2; Query (leader) PDB : 2YVE; Ligand: MBT; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 2yve.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4URG C2E 1.62162
2 3C3D FO1 1.62162
3 1SGJ OAA 2.16216
4 1V8B NAD 3.24324
5 1NF8 BOG 3.78378
6 2HK9 SKM 3.78378
7 4Z87 5GP 4.32432
8 5VGS 9A4 4.4586
9 5Y02 MXN 4.6729
10 5Y02 HBX 4.6729
11 5N26 CPT 4.94506
12 2WR1 NAG 5.40541
13 1TO9 HMH 5.40541
14 1J78 OLA 5.40541
15 4JX1 CAM 7.07965
16 3O0Q ADN 7.56757
17 3O0Q GDP 7.56757
18 3L0E G58 7.56757
19 5UQD AKG 7.56757
20 2FGQ MLT 8.64865
21 4ZAC 4LU 10.2703
22 2ZJ1 NAD 12.973
23 2ZJ1 ARJ 12.973
24 5IM3 DTP 14.5946
25 3O03 GCO 16.7568
26 1PVN MZP 24.3243
27 4DM8 REA 36
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