Receptor
PDB id Resolution Class Description Source Keywords
3LSJ 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DEST IN COMPLEX WITH PALMITOYL-COA PSEUDOMONAS AERUGINOSA TRANSCRIPTIONAL REPRESSOR DEST TETR FAMILY DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL BASIS FOR THE TRANSCRIPTIONAL REGULATION MEMBRANE LIPID HOMEOSTASIS. NAT.STRUCT.MOL.BIOL. V. 17 971 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA PLM B:222;
Valid;
none;
submit data
1001.92 n/a S(C(=...
PLM COA A:221;
Valid;
none;
Kd = 2.06 uM
1001.92 n/a S(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LSJ 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DEST IN COMPLEX WITH PALMITOYL-COA PSEUDOMONAS AERUGINOSA TRANSCRIPTIONAL REPRESSOR DEST TETR FAMILY DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL BASIS FOR THE TRANSCRIPTIONAL REGULATION MEMBRANE LIPID HOMEOSTASIS. NAT.STRUCT.MOL.BIOL. V. 17 971 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3LSJ Kd = 2.06 uM PLM COA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3LSJ Kd = 2.06 uM PLM COA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3LSJ Kd = 2.06 uM PLM COA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA PLM; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 COA MYR 1 1
2 COA PLM 1 1
3 PLM COA 1 1
4 HMG 0.788732 0.955056
5 DCC 0.770833 0.966667
6 MFK 0.770833 0.966667
7 MYA 0.770833 0.966667
8 UCC 0.770833 0.966667
9 ST9 0.770833 0.966667
10 5F9 0.770833 0.966667
11 CO8 0.763889 0.966667
12 HXC 0.726027 0.966667
13 CCQ 0.682119 0.924731
14 YNC 0.677419 0.913043
15 BCO 0.668919 0.944444
16 HDC 0.664516 0.966667
17 GRA 0.657895 0.923077
18 1VU 0.655405 0.955556
19 MRS 0.649682 0.966667
20 MRR 0.649682 0.966667
21 1HE 0.646667 0.923913
22 8Z2 0.641509 0.956044
23 SCA 0.638158 0.923077
24 CS8 0.636943 0.956044
25 3HC 0.635762 0.933333
26 IVC 0.635762 0.933333
27 UOQ 0.632911 0.945055
28 NHM 0.632911 0.945055
29 NHW 0.632911 0.945055
30 CAA 0.631579 0.933333
31 0ET 0.630573 0.945055
32 MLC 0.625 0.923077
33 HGG 0.623377 0.923077
34 ACO 0.61745 0.955556
35 3KK 0.609272 0.944444
36 FAQ 0.608974 0.923077
37 OXK 0.605263 0.923077
38 ACE SER ASP ALY THR NH2 COA 0.604396 0.944444
39 COS 0.604027 0.902174
40 CAO 0.604027 0.892473
41 CO6 0.601307 0.944444
42 TGC 0.601266 0.913043
43 FYN 0.598684 0.922222
44 2MC 0.597403 0.904255
45 MC4 0.596154 0.914894
46 0T1 0.594595 0.922222
47 COO 0.589744 0.923077
48 MCA 0.589744 0.934066
49 SOP 0.584416 0.923077
50 COK 0.584416 0.902174
51 30N 0.582781 0.846939
52 COW 0.582278 0.913043
53 IRC 0.582278 0.933333
54 1GZ 0.582278 0.913043
55 COF 0.582278 0.882979
56 BYC 0.582278 0.923077
57 DCA 0.581081 0.922222
58 NMX 0.580645 0.85567
59 CMC 0.580645 0.902174
60 BCA 0.578616 0.913043
61 2NE 0.57764 0.903226
62 CAJ 0.576923 0.923077
63 2CP 0.575949 0.913043
64 COA 0.573333 0.922222
65 A1S 0.573248 0.923077
66 AMX 0.572368 0.911111
67 3CP 0.572327 0.902174
68 4CA 0.56875 0.892473
69 CMX 0.568627 0.901099
70 1CZ 0.567901 0.913043
71 FAM 0.564935 0.88172
72 2KQ 0.5625 0.945055
73 HAX 0.56129 0.88172
74 ETB 0.56 0.89011
75 SCO 0.558442 0.901099
76 WCA 0.557576 0.903226
77 SCD 0.556962 0.901099
78 DAK 0.556886 0.893617
79 FCX 0.554839 0.87234
80 4KX 0.554217 0.893617
81 CA6 0.55414 0.858586
82 MCD 0.55414 0.923077
83 UCA 0.553672 0.945055
84 CIC 0.548781 0.902174
85 NHQ 0.547059 0.912088
86 01K 0.546512 0.923077
87 0FQ 0.545455 0.902174
88 4CO 0.545455 0.892473
89 01A 0.542169 0.864583
90 HFQ 0.541667 0.882979
91 1HA 0.540698 0.903226
92 1CV 0.538922 0.923077
93 CA8 0.533742 0.84
94 YE1 0.530864 0.891304
95 S0N 0.53012 0.88172
96 COD 0.523179 0.932584
97 CO7 0.521472 0.923077
98 CA3 0.519774 0.902174
99 COT 0.517045 0.902174
100 CA5 0.513812 0.864583
101 93M 0.505376 0.892473
102 93P 0.502732 0.892473
103 UOC COA 0.5 0.775281
104 JBT 0.482412 0.886598
105 5TW 0.479592 0.905263
106 4BN 0.479592 0.905263
107 MYR AMP 0.462069 0.876405
108 OXT 0.461929 0.925532
109 ATP A A A 0.445946 0.764045
110 1ZZ 0.435374 0.855556
111 BSJ 0.43 0.873684
112 A A A 0.421769 0.806818
113 PAP 0.414286 0.744444
114 NMN AMP PO4 0.411043 0.741935
115 PAX 0.405882 0.75
116 ADP BMA 0.402685 0.777778
117 OMR 0.402516 0.866667
118 A3P 0.40146 0.733333
119 191 0.40113 0.877551
Ligand no: 2; Ligand: PLM COA; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 COA MYR 1 1
2 COA PLM 1 1
3 PLM COA 1 1
4 HMG 0.788732 0.955056
5 DCC 0.770833 0.966667
6 MFK 0.770833 0.966667
7 MYA 0.770833 0.966667
8 UCC 0.770833 0.966667
9 ST9 0.770833 0.966667
10 5F9 0.770833 0.966667
11 CO8 0.763889 0.966667
12 HXC 0.726027 0.966667
13 CCQ 0.682119 0.924731
14 YNC 0.677419 0.913043
15 BCO 0.668919 0.944444
16 HDC 0.664516 0.966667
17 GRA 0.657895 0.923077
18 1VU 0.655405 0.955556
19 MRS 0.649682 0.966667
20 MRR 0.649682 0.966667
21 1HE 0.646667 0.923913
22 8Z2 0.641509 0.956044
23 SCA 0.638158 0.923077
24 CS8 0.636943 0.956044
25 3HC 0.635762 0.933333
26 IVC 0.635762 0.933333
27 UOQ 0.632911 0.945055
28 NHM 0.632911 0.945055
29 NHW 0.632911 0.945055
30 CAA 0.631579 0.933333
31 0ET 0.630573 0.945055
32 MLC 0.625 0.923077
33 HGG 0.623377 0.923077
34 ACO 0.61745 0.955556
35 3KK 0.609272 0.944444
36 FAQ 0.608974 0.923077
37 OXK 0.605263 0.923077
38 ACE SER ASP ALY THR NH2 COA 0.604396 0.944444
39 COS 0.604027 0.902174
40 CAO 0.604027 0.892473
41 CO6 0.601307 0.944444
42 TGC 0.601266 0.913043
43 FYN 0.598684 0.922222
44 2MC 0.597403 0.904255
45 MC4 0.596154 0.914894
46 0T1 0.594595 0.922222
47 COO 0.589744 0.923077
48 MCA 0.589744 0.934066
49 SOP 0.584416 0.923077
50 COK 0.584416 0.902174
51 30N 0.582781 0.846939
52 COW 0.582278 0.913043
53 IRC 0.582278 0.933333
54 1GZ 0.582278 0.913043
55 COF 0.582278 0.882979
56 BYC 0.582278 0.923077
57 DCA 0.581081 0.922222
58 NMX 0.580645 0.85567
59 CMC 0.580645 0.902174
60 BCA 0.578616 0.913043
61 2NE 0.57764 0.903226
62 CAJ 0.576923 0.923077
63 2CP 0.575949 0.913043
64 COA 0.573333 0.922222
65 A1S 0.573248 0.923077
66 AMX 0.572368 0.911111
67 3CP 0.572327 0.902174
68 4CA 0.56875 0.892473
69 CMX 0.568627 0.901099
70 1CZ 0.567901 0.913043
71 FAM 0.564935 0.88172
72 2KQ 0.5625 0.945055
73 HAX 0.56129 0.88172
74 ETB 0.56 0.89011
75 SCO 0.558442 0.901099
76 WCA 0.557576 0.903226
77 SCD 0.556962 0.901099
78 DAK 0.556886 0.893617
79 FCX 0.554839 0.87234
80 4KX 0.554217 0.893617
81 CA6 0.55414 0.858586
82 MCD 0.55414 0.923077
83 UCA 0.553672 0.945055
84 CIC 0.548781 0.902174
85 NHQ 0.547059 0.912088
86 01K 0.546512 0.923077
87 0FQ 0.545455 0.902174
88 4CO 0.545455 0.892473
89 01A 0.542169 0.864583
90 HFQ 0.541667 0.882979
91 1HA 0.540698 0.903226
92 1CV 0.538922 0.923077
93 CA8 0.533742 0.84
94 YE1 0.530864 0.891304
95 S0N 0.53012 0.88172
96 COD 0.523179 0.932584
97 CO7 0.521472 0.923077
98 CA3 0.519774 0.902174
99 COT 0.517045 0.902174
100 CA5 0.513812 0.864583
101 93M 0.505376 0.892473
102 93P 0.502732 0.892473
103 UOC COA 0.5 0.775281
104 JBT 0.482412 0.886598
105 5TW 0.479592 0.905263
106 4BN 0.479592 0.905263
107 MYR AMP 0.462069 0.876405
108 OXT 0.461929 0.925532
109 ATP A A A 0.445946 0.764045
110 1ZZ 0.435374 0.855556
111 BSJ 0.43 0.873684
112 A A A 0.421769 0.806818
113 PAP 0.414286 0.744444
114 NMN AMP PO4 0.411043 0.741935
115 PAX 0.405882 0.75
116 ADP BMA 0.402685 0.777778
117 OMR 0.402516 0.866667
118 A3P 0.40146 0.733333
119 191 0.40113 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LSJ; Ligand: PLM COA; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 3lsj.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZOM 4Q3 0.01371 0.40646 None
2 3TDC 0EU 0.006345 0.42432 2.27273
3 4LHM AZZ 0.03227 0.40893 2.72727
4 3P9T TCL 0.005934 0.43591 2.73973
5 2Z9I GLY ALA THR VAL 0.02932 0.41244 3.63636
6 3ZPG 5GP 0.02164 0.40088 3.63636
7 1OW4 2AN 0.02399 0.40535 3.87597
8 3B9Z CO2 0.008932 0.43325 4.09091
9 4IA6 EIC 0.03979 0.40371 4.54545
10 5NE2 DGL 0.03239 0.40198 4.54545
11 1DTL BEP 0.006874 0.42841 4.96894
12 3KB9 BTM 0.008709 0.41572 5.90909
13 1J78 OLA 0.0346 0.41601 6.36364
14 1J78 VDY 0.02118 0.41205 6.36364
15 3OIG IMJ 0.0218 0.40376 6.81818
16 5KOD IAC 0.03792 0.40067 9.54545
17 1N5S ADL 0.01353 0.40673 9.82143
18 3RET PYR 0.004298 0.43413 11.8812
19 3RET SAL 0.004298 0.43413 11.8812
20 5C1M OLC 0.005291 0.46963 12.8
21 1LNX URI 0.0006483 0.5009 14.8148
22 2UXI G50 0.01143 0.40352 15.7143
Pocket No.: 2; Query (leader) PDB : 3LSJ; Ligand: COA PLM; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 3lsj.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TDC 0EU 0.004221 0.44627 2.27273
2 2VDY HCY 0.0377 0.40064 2.72727
3 3P9T TCL 0.001926 0.45566 2.73973
4 2Z9I GLY ALA THR VAL 0.0232 0.4147 3.63636
5 1OW4 2AN 0.01541 0.4109 3.87597
6 3B9Z CO2 0.007068 0.44154 4.09091
7 4IA6 EIC 0.01563 0.42186 4.54545
8 5NE2 DGL 0.02342 0.40879 4.54545
9 5UGW GSH 0.003027 0.48797 4.57143
10 1K7U NAG NAG 0.02975 0.40843 5.37634
11 1I7A PHE 0.003172 0.43205 5.40541
12 1J78 VDY 0.01702 0.41283 6.36364
13 2WG9 OCA 0.03411 0.4013 8.46154
14 3RET PYR 0.001183 0.45605 11.8812
15 3RET SAL 0.001183 0.45605 11.8812
16 5C1M OLC 0.02424 0.40798 12.8
17 5N7O 69Y 0.009457 0.40625 14.4796
18 1LNX URI 0.0004338 0.50533 14.8148
19 2UXI G50 0.005328 0.41396 15.7143
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