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 257 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 222 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 185 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: 108
This union binding pocket(no: 1) in the query (biounit: 2v57.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3N X28 0.01171 0.42652 None
2 5APJ 76E 0.01781 0.42634 None
3 5NTW 98N 0.02922 0.4158 None
4 1JQ9 PHE LEU SER TYR LYS 0.02592 0.41371 None
5 2ZFU SAH 0.01603 0.41682 1.57895
6 1N46 PFA 0.02622 0.41156 1.57895
7 3NT6 FAD 0.02294 0.42456 2.10526
8 3V1V GST 0.03209 0.42047 2.10526
9 1S7G NAD 0.04865 0.40345 2.10526
10 2F3R G5P 0.04769 0.40138 2.10526
11 4B52 RDF 0.0004295 0.48991 2.63158
12 5U61 7WG 0.0153 0.43362 2.63158
13 5EOB 5QQ 0.0367 0.42249 2.63158
14 3ICS FAD 0.02688 0.42198 2.63158
15 5DWQ SFG 0.02362 0.40719 2.63158
16 3ICT FAD 0.04348 0.40518 2.63158
17 5DX0 SFG 0.03334 0.40239 2.63158
18 5DX8 SFG 0.03048 0.40135 2.63158
19 5DX1 SFG 0.03373 0.40119 2.63158
20 2FP2 TSA 0.02666 0.40456 3.01205
21 4ARF IP8 GLY PRO ALA 0.005138 0.43293 3.15789
22 1XHC FAD 0.03283 0.41463 3.15789
23 5A3B APR 0.03023 0.40927 3.15789
24 1YP1 LYS ASN LEU 0.01186 0.40509 3.15789
25 1QV1 CZH 0.04498 0.40334 3.15789
26 2QO4 CHD 0.03404 0.41325 3.1746
27 4HBM 0Y7 0.01528 0.40584 3.33333
28 5CG1 NAD BBN 0.04087 0.42726 3.60656
29 3DWB RDF 0.0004254 0.48664 3.68421
30 3CGB FAD 0.01855 0.4291 3.68421
31 4O4K 2PK 0.02017 0.41689 3.68421
32 2FAH GDP 0.01292 0.41509 3.68421
33 5BRE 4UZ 0.02921 0.41267 3.68421
34 5AYV KPL 0.03909 0.40753 3.68421
35 2VAP GDP 0.03678 0.4067 3.68421
36 4AIG FLX 0.0159 0.4053 3.68421
37 1JF0 CZH 0.03603 0.40499 3.68421
38 2OKL BB2 0.006618 0.43113 3.78378
39 3LOO B4P 0.02943 0.42019 4.10959
40 3DBK RDF 0.001447 0.46834 4.21053
41 5C5H 4YB 0.02467 0.41234 4.21053
42 3M6P BB2 0.01482 0.41124 4.21053
43 3HY9 098 0.002928 0.45519 4.73684
44 2J83 BAT 0.01025 0.42642 4.73684
45 3KFC 61X 0.02361 0.42308 4.73684
46 5JF2 SF7 0.01157 0.41897 4.73684
47 3SVJ 4LI 0.01473 0.41747 4.73684
48 5DM1 5D7 0.02771 0.41716 4.73684
49 5BVA FAD 0.0404 0.41504 4.73684
50 2HU5 GLY PHE 0.01561 0.40819 4.73684
51 2W14 WR2 0.002115 0.45614 5.26316
52 5KAU RHQ 0.01546 0.4174 5.26316
53 3S7O LBV 0.04261 0.40834 5.26316
54 1Q1Y BB2 0.01592 0.4048 5.26316
55 5JWC FAD 0.04554 0.40097 5.26316
56 1Z3C SA8 0.04948 0.40054 5.26316
57 2YVJ FAD 0.02955 0.41686 5.50459
58 4ZW3 4S9 0.008924 0.44476 5.78947
59 1ATL 0QI 0.006113 0.44002 5.78947
60 4DD8 BAT 0.004368 0.42697 5.78947
61 2ZXG S23 0.01883 0.4188 5.78947
62 2Y4O DLL 0.02636 0.40825 5.78947
63 2RHW C0E 0.03579 0.40492 6.31579
64 5VKT NAP 0.03838 0.40457 6.31579
65 3ET1 ET1 0.008631 0.42761 6.52921
66 3SP6 IL2 0.01711 0.4112 6.66667
67 2PRG BRL 0.006449 0.43441 6.81818
68 4K90 MLA 0.0007945 0.45677 6.84211
69 5TWO 7MV 0.00629 0.43863 6.84211
70 5AZC PGT 0.04144 0.43608 6.84211
71 5X93 K87 0.02973 0.41395 6.84211
72 2WZV FMN 0.04753 0.40357 6.84211
73 5B25 4QJ 0.03656 0.40302 6.84211
74 2RGJ FAD 0.04066 0.40151 6.84211
75 5U98 1KX 0.02236 0.43394 8.08081
76 2FQO HYI 0.01997 0.41584 8.28025
77 1BKC INN 0.002899 0.446 8.42105
78 2E5V FAD 0.03723 0.41889 8.42105
79 4GU5 FAD 0.02619 0.41608 8.42105
80 3KMZ EQO 0.03021 0.40876 8.94737
81 3ZEU ADP 0.02975 0.40062 8.94737
82 3ZEU AGS 0.03679 0.40062 8.94737
83 2Y4S BCD 0.005475 0.42931 9.47368
84 5DKK FMN 0.01611 0.41786 9.47368
85 5ECP MET 0.00997 0.44639 10.5263
86 5ECP JAA 0.00997 0.44639 10.5263
87 5ECP ATP 0.01037 0.44639 10.5263
88 3AHO 3A2 0.0156 0.41988 10.5263
89 1RO7 CSF 0.03135 0.40333 10.5263
90 1R55 097 0.001976 0.45018 11.5789
91 4GQB 0XU 0.02435 0.40968 11.5789
92 3SHZ 5CO 0.01481 0.40995 12.6316
93 5K7K 6RJ 0.03455 0.40515 12.6316
94 4TMN 0PK 0.0007202 0.49308 13.1579
95 2EWM NAD 0.04957 0.42518 13.1579
96 3BJC WAN 0.01408 0.40524 13.1579
97 3IQE F42 0.01002 0.44246 13.6842
98 3IQE H4M 0.00694 0.44046 13.6842
99 3WG6 NDP 0.03027 0.40865 15.2632
100 3WCA FPS 0.02143 0.41744 15.7895
101 5TIV A3P 0.03718 0.41688 15.7895
102 3ZEI AWH 0.01117 0.43671 16.3158
103 3G4G D71 0.01453 0.41324 16.8421
104 3G58 988 0.01961 0.40906 16.8421
105 4EO3 FMN 0.02595 0.40505 18.9474
106 1N6B DMZ 0.007505 0.42788 21.0526
107 3FAL LO2 0.004241 0.46452 22.1053
108 1KUK PCA LYS TRP 0.01643 0.40752 27.3684
Pocket No.: 2; Query (leader) PDB : 2V57; Ligand: PRL; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 2v57.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.02242 0.40136 None
2 2B8T THM 0.01228 0.42312 1.57895
3 1GHE ACO 0.03063 0.40745 2.82486
4 4WT2 3UD 0.04528 0.4018 3.80952
5 5M3E APR 0.04042 0.40098 6.06061
6 5TCI 79V 0.01432 0.41859 7.36842
7 2FNU PMP UD1 0.04902 0.40951 7.89474
8 5V2J UDP 0.02628 0.42031 8.94737
9 2Q8Z NUP 0.02807 0.40625 8.94737
10 4EMJ FAD 0.04445 0.4088 9.47368
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