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Receptor
PDB id Resolution Class Description Source Keywords
2V57 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE TETR-LIKE TRANSCRIPTIONAL REGULATOR LFRR FROM MYCOBACTERIUM SMEGMATIS IN COMPLEX W ITH PROFLAVINE MYCOBACTERIUM SMEGMATIS TETR LFRR REPRESSOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL PLASTICITY AND DISTINCT DRUG-BINDING MODES OF LFRR, A MYCOBACTERIAL EFFLUX PUMP REGULATOR. J.BACTERIOL. V. 191 7531 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:1189;
C:1189;
Invalid;
Invalid;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
PRL A:1188;
C:1187;
Valid;
Valid;
none;
none;
Kd = 4.3 uM
209.247 C13 H11 N3 c1cc(...
SO4 B:1187;
B:1188;
C:1188;
D:1187;
D:1188;
D:1189;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V57 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE TETR-LIKE TRANSCRIPTIONAL REGULATOR LFRR FROM MYCOBACTERIUM SMEGMATIS IN COMPLEX W ITH PROFLAVINE MYCOBACTERIUM SMEGMATIS TETR LFRR REPRESSOR DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL PLASTICITY AND DISTINCT DRUG-BINDING MODES OF LFRR, A MYCOBACTERIAL EFFLUX PUMP REGULATOR. J.BACTERIOL. V. 191 7531 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2V57 Kd = 4.3 uM PRL C13 H11 N3 c1cc(cc2c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2V57 Kd = 4.3 uM PRL C13 H11 N3 c1cc(cc2c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2V57 Kd = 4.3 uM PRL C13 H11 N3 c1cc(cc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PRL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PRL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V57; Ligand: PRL; Similar sites found with APoc: 212
This union binding pocket(no: 1) in the query (biounit: 2v57.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5WZU 7W3 None
2 2B96 ANN None
3 5ZHO A2G GLA FUC None
4 5G3N X28 None
5 5XJ7 87O None
6 5NTW 98N None
7 6ESN BWE None
8 5J6C FMN None
9 5XJ8 NKO None
10 1JQ9 PHE LEU SER TYR LYS None
11 3EWR APR None
12 2PR5 FMN None
13 5ET3 60C None
14 5OWC AYZ None
15 5MTE BB2 1.57895
16 2B8T THM 1.57895
17 2ZFU SAH 1.57895
18 1N46 PFA 1.57895
19 3NT6 FAD 2.10526
20 1S7G NAD 2.10526
21 2F3R G5P 2.10526
22 4B52 RDF 2.63158
23 5U61 7WG 2.63158
24 3ICR FAD 2.63158
25 3ICS FAD 2.63158
26 5EOB 5QQ 2.63158
27 4CA5 3EF 2.63158
28 3AI3 SOE 2.63158
29 5DX0 SFG 2.63158
30 5DXA SFG 2.63158
31 5DWQ SFG 2.63158
32 5DX1 SFG 2.63158
33 5DX8 SFG 2.63158
34 3ICT FAD 2.63158
35 1KQ4 FAD 2.63158
36 6GBV FMN 2.73973
37 2FP2 TSA 3.01205
38 5LPA 71R 3.15789
39 5LPA ATP 3.15789
40 3PPM JG1 3.15789
41 6CB2 OLC 3.15789
42 3W54 RNB 3.15789
43 3C8Z 5CA 3.15789
44 1XHC FAD 3.15789
45 5F2K OCA 3.15789
46 5F2K SAH 3.15789
47 5A3B APR 3.15789
48 6EQ8 BQZ 3.15789
49 3P7N FMN 3.15789
50 1YP1 LYS ASN LEU 3.15789
51 1QV1 CZH 3.15789
52 6F68 4EU 3.15789
53 6F68 GSH 3.15789
54 2QO4 CHD 3.1746
55 4HBM 0Y7 3.33333
56 1S17 GNR 3.33333
57 1RV1 IMZ 3.52941
58 5CG1 NAD BBN 3.60656
59 3DWB RDF 3.68421
60 3CGB FAD 3.68421
61 4PGK Y69 3.68421
62 5VN0 NAI 3.68421
63 4O4K 2PK 3.68421
64 2FAH GDP 3.68421
65 5BRE 4UZ 3.68421
66 5AYV KPL 3.68421
67 2VAP GDP 3.68421
68 4AIG FLX 3.68421
69 1JF0 CZH 3.68421
70 3W5N RAM 3.68421
71 2OKL BB2 3.78378
72 3LOO B4P 4.10959
73 4OAS 2SW 4.16667
74 5IM3 DTP 4.21053
75 5ZKC 3C0 4.21053
76 5C5H 4YB 4.21053
77 3M6P BB2 4.21053
78 4DK7 0KS 4.73684
79 4EOX 0S5 4.73684
80 2J83 BAT 4.73684
81 3KFC 61X 4.73684
82 5X8G S0N 4.73684
83 3NTD FAD 4.73684
84 2VJ8 HA2 4.73684
85 5JF2 SF7 4.73684
86 1W4R TTP 4.73684
87 5DM1 5D7 4.73684
88 5BVA FAD 4.73684
89 4MRP GSH 4.73684
90 2HU5 GLY PHE 4.73684
91 4LWU 20U 4.73684
92 2ORV 4TA 4.73684
93 2W14 WR2 5.26316
94 5O7E 9NB 5.26316
95 3Q2H QHF 5.26316
96 4GAA BES 5.26316
97 6FP4 FAD 5.26316
98 1Q1Y BB2 5.26316
99 5W19 9TD 5.26316
100 5KAU RHQ 5.26316
101 5JWC FAD 5.26316
102 1Z3C SA8 5.26316
103 3G5K BB2 5.46448
104 2YVJ FAD 5.50459
105 3QLM PLM 5.64516
106 5NM7 GLY 5.78947
107 4ZW3 4S9 5.78947
108 1ATL 0QI 5.78947
109 4DD8 BAT 5.78947
110 2ZXG S23 5.78947
111 4DR9 BB2 5.78947
112 1FP2 HMO 5.78947
113 2Y4O DLL 5.78947
114 2J1P GRG 5.78947
115 3JZB 4HY 5.78947
116 4WKI 3PW 6.31579
117 4U8P UDP 6.31579
118 1YQZ FAD 6.31579
119 1PN0 IPH 6.31579
120 1PN0 FAD 6.31579
121 2RHW C0E 6.31579
122 5VKT NAP 6.31579
123 4I6G FAD 6.31579
124 4XU6 TDA 6.31579
125 2ISJ FMN 6.31579
126 1XZ3 ICF 6.32184
127 3ET1 ET1 6.52921
128 3SP6 IL2 6.66667
129 2PRG BRL 6.81818
130 5TWO 7MV 6.84211
131 5AZC PGT 6.84211
132 2HFP NSI 6.84211
133 3O01 DXC 6.84211
134 4K90 MLA 6.84211
135 5X93 K87 6.84211
136 5B25 4QJ 6.84211
137 2HI4 BHF 6.84211
138 5LX9 OLB 6.84211
139 2RGJ FAD 6.84211
140 2WZV FMN 6.84211
141 1WS1 BB2 7.05128
142 4K26 SFF 7.36842
143 2YB9 HA0 7.89474
144 2QTR NXX 7.93651
145 5U98 1KX 8.08081
146 2FQO HYI 8.28025
147 2FV5 541 8.42105
148 1BKC INN 8.42105
149 3E3U NVC 8.42105
150 2E5V FAD 8.42105
151 1V7C HEY 8.42105
152 4GU5 FAD 8.42105
153 5WO4 B7V 8.42105
154 3GD8 GOL 8.52018
155 1JR8 FAD 8.54701
156 5C1M OLC 8.8
157 3KMZ EQO 8.94737
158 4B7S QLE 8.94737
159 3T50 FMN 9.375
160 2Y4S BCD 9.47368
161 5DKK FMN 9.47368
162 1OFU GDP 9.47368
163 4EMI FAD 9.47368
164 3RMK BML 10
165 2V0U FMN 10
166 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 10
167 3EWP APR 10.1695
168 5N26 CPT 10.4396
169 5ECP JAA 10.5263
170 5ECP ATP 10.5263
171 5ECP MET 10.5263
172 3AHO 3A2 10.5263
173 1RO7 CSF 10.5263
174 1R55 097 11.5789
175 4GQB 0XU 11.5789
176 1W5F G2P 11.5789
177 4O4Z N2O 11.6883
178 2PJL 047 12.1053
179 4D9M 0JO 12.1053
180 1LQY BB2 12.5
181 3TGE TGE 12.6316
182 3SHZ 5CO 12.6316
183 5G1N PAL 12.6316
184 1T0S BML 12.7907
185 4TMN 0PK 13.1579
186 3BJC WAN 13.1579
187 3IQE F42 13.6842
188 3IQE H4M 13.6842
189 2UYT LRH 13.6842
190 2UYT ADP 13.6842
191 1G27 BB1 13.6905
192 3UUA 0CZ 14.7368
193 4QTU SAM 14.8148
194 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 15.2632
195 3WG6 NDP 15.2632
196 3WCA FPS 15.7895
197 5TIV A3P 15.7895
198 4MGD 27N 15.7895
199 3ZEI AWH 16.3158
200 5Y6Q FAD 16.6667
201 3RET SAL 16.8317
202 3RET PYR 16.8317
203 3G4G D71 16.8421
204 3G58 988 16.8421
205 6FS0 E4W 18.239
206 4EO3 FMN 18.9474
207 1N6B DMZ 21.0526
208 5J62 FMN 21.5789
209 3FAL LO2 22.1053
210 3IPQ 965 22.1053
211 4ZAH T5K 24.7368
212 1KUK PCA LYS TRP 27.3684
Pocket No.: 2; Query (leader) PDB : 2V57; Ligand: PRL; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2v57.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2YC5 6BC None
2 3RV5 DXC None
3 6G5J EM8 1.21212
4 1GHE ACO 2.82486
5 1QG6 TCL 3.15789
6 1QG6 NAD 3.15789
7 5XVR TRH 3.15789
8 5VN0 FAD 3.68421
9 3WDM ADN 3.68421
10 4WT2 3UD 3.80952
11 3L0E G58 4.73684
12 4QGE 35O 4.73684
13 4H07 IPH 5.26316
14 5IH9 6BF 5.26316
15 1BDB NAD 5.78947
16 5M3E APR 6.06061
17 5TCI 79V 7.36842
18 2GWH PCI 7.36842
19 2FNU PMP UD1 7.89474
20 2Q8Z NUP 8.94737
21 4EMJ FAD 9.47368
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