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 1443 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 1205 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 1039 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: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM COA 1 1
2 COA PLM 1 1
3 HMG 0.788732 0.955056
4 5F9 0.770833 0.966667
5 UCC 0.770833 0.966667
6 MFK 0.770833 0.966667
7 ST9 0.770833 0.966667
8 MYA 0.770833 0.966667
9 DCC 0.770833 0.966667
10 CO8 0.763889 0.966667
11 HXC 0.726027 0.966667
12 CCQ 0.682119 0.924731
13 YNC 0.677419 0.913043
14 BCO 0.668919 0.944444
15 ASP ASP ASP ILE CMC NH2 0.668712 0.944444
16 HDC 0.664516 0.966667
17 GRA 0.657895 0.923077
18 1VU 0.655405 0.955556
19 MRR 0.649682 0.966667
20 MRS 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 IVC 0.635762 0.933333
26 3HC 0.635762 0.933333
27 UOQ 0.632911 0.945055
28 NHW 0.632911 0.945055
29 NHM 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 ACE SER ASP ALY THR NH2 COA 0.61236 0.944444
36 3KK 0.609272 0.944444
37 FAQ 0.608974 0.923077
38 OXK 0.605263 0.923077
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 1GZ 0.582278 0.913043
53 IRC 0.582278 0.933333
54 COF 0.582278 0.882979
55 COW 0.582278 0.913043
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 F8G 0.543353 0.905263
90 01A 0.542169 0.864583
91 HFQ 0.541667 0.882979
92 1HA 0.540698 0.903226
93 1CV 0.538922 0.923077
94 7L1 0.538462 0.955556
95 CA8 0.533742 0.84
96 YE1 0.530864 0.891304
97 S0N 0.53012 0.88172
98 COD 0.523179 0.932584
99 CO7 0.521472 0.923077
100 CA3 0.519774 0.902174
101 COT 0.517045 0.902174
102 CA5 0.513812 0.864583
103 93M 0.505376 0.892473
104 93P 0.502732 0.892473
105 UOC COA 0.5 0.775281
106 JBT 0.482412 0.886598
107 5TW 0.479592 0.905263
108 4BN 0.479592 0.905263
109 MYR AMP 0.462069 0.876405
110 OXT 0.461929 0.925532
111 ATP A A A 0.445946 0.764045
112 1ZZ 0.435374 0.855556
113 BSJ 0.43 0.873684
114 A A A 0.421769 0.806818
115 PAP 0.414286 0.744444
116 NMN AMP PO4 0.411043 0.741935
117 PAX 0.405882 0.75
118 ADP BMA 0.402685 0.777778
119 OMR 0.402516 0.866667
120 A3P 0.40146 0.733333
121 191 0.40113 0.877551
Ligand no: 2; Ligand: PLM COA; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM COA 1 1
2 COA PLM 1 1
3 HMG 0.788732 0.955056
4 5F9 0.770833 0.966667
5 UCC 0.770833 0.966667
6 MFK 0.770833 0.966667
7 ST9 0.770833 0.966667
8 MYA 0.770833 0.966667
9 DCC 0.770833 0.966667
10 CO8 0.763889 0.966667
11 HXC 0.726027 0.966667
12 CCQ 0.682119 0.924731
13 YNC 0.677419 0.913043
14 BCO 0.668919 0.944444
15 ASP ASP ASP ILE CMC NH2 0.668712 0.944444
16 HDC 0.664516 0.966667
17 GRA 0.657895 0.923077
18 1VU 0.655405 0.955556
19 MRR 0.649682 0.966667
20 MRS 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 IVC 0.635762 0.933333
26 3HC 0.635762 0.933333
27 UOQ 0.632911 0.945055
28 NHW 0.632911 0.945055
29 NHM 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 ACE SER ASP ALY THR NH2 COA 0.61236 0.944444
36 3KK 0.609272 0.944444
37 FAQ 0.608974 0.923077
38 OXK 0.605263 0.923077
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 1GZ 0.582278 0.913043
53 IRC 0.582278 0.933333
54 COF 0.582278 0.882979
55 COW 0.582278 0.913043
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 F8G 0.543353 0.905263
90 01A 0.542169 0.864583
91 HFQ 0.541667 0.882979
92 1HA 0.540698 0.903226
93 1CV 0.538922 0.923077
94 7L1 0.538462 0.955556
95 CA8 0.533742 0.84
96 YE1 0.530864 0.891304
97 S0N 0.53012 0.88172
98 COD 0.523179 0.932584
99 CO7 0.521472 0.923077
100 CA3 0.519774 0.902174
101 COT 0.517045 0.902174
102 CA5 0.513812 0.864583
103 93M 0.505376 0.892473
104 93P 0.502732 0.892473
105 UOC COA 0.5 0.775281
106 JBT 0.482412 0.886598
107 5TW 0.479592 0.905263
108 4BN 0.479592 0.905263
109 MYR AMP 0.462069 0.876405
110 OXT 0.461929 0.925532
111 ATP A A A 0.445946 0.764045
112 1ZZ 0.435374 0.855556
113 BSJ 0.43 0.873684
114 A A A 0.421769 0.806818
115 PAP 0.414286 0.744444
116 NMN AMP PO4 0.411043 0.741935
117 PAX 0.405882 0.75
118 ADP BMA 0.402685 0.777778
119 OMR 0.402516 0.866667
120 A3P 0.40146 0.733333
121 191 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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