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 1579 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 1312 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 1130 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: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM COA 1 1
2 COA PLM 1 1
3 HMG 0.788732 0.955056
4 MYA 0.770833 0.966667
5 5F9 0.770833 0.966667
6 DCC 0.770833 0.966667
7 MFK 0.770833 0.966667
8 ST9 0.770833 0.966667
9 UCC 0.770833 0.966667
10 COA FLC 0.768657 0.954545
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 ASP ASP ASP ILE CMC NH2 0.668712 0.944444
17 HDC 0.664516 0.966667
18 GRA 0.657895 0.923077
19 1VU 0.655405 0.955556
20 MRS 0.649682 0.966667
21 MRR 0.649682 0.966667
22 1HE 0.646667 0.923913
23 8Z2 0.641509 0.956044
24 SCA 0.638158 0.923077
25 CS8 0.636943 0.956044
26 3HC 0.635762 0.933333
27 IVC 0.635762 0.933333
28 UOQ 0.632911 0.945055
29 NHW 0.632911 0.945055
30 NHM 0.632911 0.945055
31 CAA 0.631579 0.933333
32 0ET 0.630573 0.945055
33 MLC 0.625 0.923077
34 HGG 0.623377 0.923077
35 ACO 0.61745 0.955556
36 ACE SER ASP ALY THR NH2 COA 0.61236 0.944444
37 3KK 0.609272 0.944444
38 FAQ 0.608974 0.923077
39 OXK 0.605263 0.923077
40 COS 0.604027 0.902174
41 CAO 0.604027 0.892473
42 CO6 0.601307 0.944444
43 TGC 0.601266 0.913043
44 FYN 0.598684 0.922222
45 2MC 0.597403 0.904255
46 MC4 0.596154 0.914894
47 0T1 0.594595 0.922222
48 KFV 0.592357 0.886598
49 COO 0.589744 0.923077
50 MCA 0.589744 0.934066
51 YXS 0.585987 0.858586
52 YXR 0.585987 0.858586
53 COK 0.584416 0.902174
54 SOP 0.584416 0.923077
55 30N 0.582781 0.846939
56 IRC 0.582278 0.933333
57 COW 0.582278 0.913043
58 BYC 0.582278 0.923077
59 COF 0.582278 0.882979
60 1GZ 0.582278 0.913043
61 DCA 0.581081 0.922222
62 NMX 0.580645 0.85567
63 CMC 0.580645 0.902174
64 BCA 0.578616 0.913043
65 2NE 0.57764 0.903226
66 CAJ 0.576923 0.923077
67 2CP 0.575949 0.913043
68 COA 0.573333 0.922222
69 A1S 0.573248 0.923077
70 AMX 0.572368 0.911111
71 3CP 0.572327 0.902174
72 4CA 0.56875 0.892473
73 CMX 0.568627 0.901099
74 1CZ 0.567901 0.913043
75 FAM 0.564935 0.88172
76 2KQ 0.5625 0.945055
77 HAX 0.56129 0.88172
78 ETB 0.56 0.89011
79 SCO 0.558442 0.901099
80 WCA 0.557576 0.903226
81 SCD 0.556962 0.901099
82 DAK 0.556886 0.893617
83 FCX 0.554839 0.87234
84 4KX 0.554217 0.893617
85 CA6 0.55414 0.858586
86 MCD 0.55414 0.923077
87 UCA 0.553672 0.945055
88 CIC 0.548781 0.902174
89 J5H 0.547619 0.923077
90 NHQ 0.547059 0.912088
91 01K 0.546512 0.923077
92 0FQ 0.545455 0.902174
93 4CO 0.545455 0.892473
94 KGP 0.544304 0.858586
95 YZS 0.544304 0.858586
96 KGJ 0.54375 0.865979
97 F8G 0.543353 0.905263
98 KGA 0.54321 0.857143
99 01A 0.542169 0.864583
100 HFQ 0.541667 0.882979
101 1HA 0.540698 0.903226
102 1CV 0.538922 0.923077
103 7L1 0.538462 0.955556
104 CA8 0.533742 0.84
105 SO5 0.530864 0.85
106 LCV 0.530864 0.85
107 YE1 0.530864 0.891304
108 S0N 0.53012 0.88172
109 COD 0.523179 0.932584
110 CO7 0.521472 0.923077
111 CA3 0.519774 0.902174
112 COT 0.517045 0.902174
113 CA5 0.513812 0.864583
114 93M 0.505376 0.892473
115 93P 0.502732 0.892473
116 UOC COA 0.5 0.775281
117 N9V 0.48538 0.892473
118 JBT 0.482412 0.886598
119 4BN 0.479592 0.905263
120 5TW 0.479592 0.905263
121 MYR AMP 0.462069 0.876405
122 OXT 0.461929 0.925532
123 ATP A 0.445946 0.764045
124 ATP A A A 0.445946 0.764045
125 1ZZ 0.435374 0.855556
126 BSJ 0.43 0.873684
127 A A A 0.421769 0.806818
128 PAP 0.414286 0.744444
129 NMN AMP PO4 0.411043 0.741935
130 PAX 0.405882 0.75
131 ADP BMA 0.402685 0.777778
132 OMR 0.402516 0.866667
133 A3P 0.40146 0.733333
134 191 0.40113 0.877551
Ligand no: 2; Ligand: PLM COA; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM COA 1 1
2 COA PLM 1 1
3 HMG 0.788732 0.955056
4 MYA 0.770833 0.966667
5 5F9 0.770833 0.966667
6 DCC 0.770833 0.966667
7 MFK 0.770833 0.966667
8 ST9 0.770833 0.966667
9 UCC 0.770833 0.966667
10 COA FLC 0.768657 0.954545
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 ASP ASP ASP ILE CMC NH2 0.668712 0.944444
17 HDC 0.664516 0.966667
18 GRA 0.657895 0.923077
19 1VU 0.655405 0.955556
20 MRS 0.649682 0.966667
21 MRR 0.649682 0.966667
22 1HE 0.646667 0.923913
23 8Z2 0.641509 0.956044
24 SCA 0.638158 0.923077
25 CS8 0.636943 0.956044
26 3HC 0.635762 0.933333
27 IVC 0.635762 0.933333
28 UOQ 0.632911 0.945055
29 NHW 0.632911 0.945055
30 NHM 0.632911 0.945055
31 CAA 0.631579 0.933333
32 0ET 0.630573 0.945055
33 MLC 0.625 0.923077
34 HGG 0.623377 0.923077
35 ACO 0.61745 0.955556
36 ACE SER ASP ALY THR NH2 COA 0.61236 0.944444
37 3KK 0.609272 0.944444
38 FAQ 0.608974 0.923077
39 OXK 0.605263 0.923077
40 COS 0.604027 0.902174
41 CAO 0.604027 0.892473
42 CO6 0.601307 0.944444
43 TGC 0.601266 0.913043
44 FYN 0.598684 0.922222
45 2MC 0.597403 0.904255
46 MC4 0.596154 0.914894
47 0T1 0.594595 0.922222
48 KFV 0.592357 0.886598
49 COO 0.589744 0.923077
50 MCA 0.589744 0.934066
51 YXS 0.585987 0.858586
52 YXR 0.585987 0.858586
53 COK 0.584416 0.902174
54 SOP 0.584416 0.923077
55 30N 0.582781 0.846939
56 IRC 0.582278 0.933333
57 COW 0.582278 0.913043
58 BYC 0.582278 0.923077
59 COF 0.582278 0.882979
60 1GZ 0.582278 0.913043
61 DCA 0.581081 0.922222
62 NMX 0.580645 0.85567
63 CMC 0.580645 0.902174
64 BCA 0.578616 0.913043
65 2NE 0.57764 0.903226
66 CAJ 0.576923 0.923077
67 2CP 0.575949 0.913043
68 COA 0.573333 0.922222
69 A1S 0.573248 0.923077
70 AMX 0.572368 0.911111
71 3CP 0.572327 0.902174
72 4CA 0.56875 0.892473
73 CMX 0.568627 0.901099
74 1CZ 0.567901 0.913043
75 FAM 0.564935 0.88172
76 2KQ 0.5625 0.945055
77 HAX 0.56129 0.88172
78 ETB 0.56 0.89011
79 SCO 0.558442 0.901099
80 WCA 0.557576 0.903226
81 SCD 0.556962 0.901099
82 DAK 0.556886 0.893617
83 FCX 0.554839 0.87234
84 4KX 0.554217 0.893617
85 CA6 0.55414 0.858586
86 MCD 0.55414 0.923077
87 UCA 0.553672 0.945055
88 CIC 0.548781 0.902174
89 J5H 0.547619 0.923077
90 NHQ 0.547059 0.912088
91 01K 0.546512 0.923077
92 0FQ 0.545455 0.902174
93 4CO 0.545455 0.892473
94 KGP 0.544304 0.858586
95 YZS 0.544304 0.858586
96 KGJ 0.54375 0.865979
97 F8G 0.543353 0.905263
98 KGA 0.54321 0.857143
99 01A 0.542169 0.864583
100 HFQ 0.541667 0.882979
101 1HA 0.540698 0.903226
102 1CV 0.538922 0.923077
103 7L1 0.538462 0.955556
104 CA8 0.533742 0.84
105 SO5 0.530864 0.85
106 LCV 0.530864 0.85
107 YE1 0.530864 0.891304
108 S0N 0.53012 0.88172
109 COD 0.523179 0.932584
110 CO7 0.521472 0.923077
111 CA3 0.519774 0.902174
112 COT 0.517045 0.902174
113 CA5 0.513812 0.864583
114 93M 0.505376 0.892473
115 93P 0.502732 0.892473
116 UOC COA 0.5 0.775281
117 N9V 0.48538 0.892473
118 JBT 0.482412 0.886598
119 4BN 0.479592 0.905263
120 5TW 0.479592 0.905263
121 MYR AMP 0.462069 0.876405
122 OXT 0.461929 0.925532
123 ATP A 0.445946 0.764045
124 ATP A A A 0.445946 0.764045
125 1ZZ 0.435374 0.855556
126 BSJ 0.43 0.873684
127 A A A 0.421769 0.806818
128 PAP 0.414286 0.744444
129 NMN AMP PO4 0.411043 0.741935
130 PAX 0.405882 0.75
131 ADP BMA 0.402685 0.777778
132 OMR 0.402516 0.866667
133 A3P 0.40146 0.733333
134 191 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 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: 3lsj.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LSJ; Ligand: COA PLM; 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: 3lsj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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