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
n/a n/a
PLM COA A:221;
Valid;
none;
Kd = 2.06 uM
1001.92 n/a S(C(=...
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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 1610 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 1331 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 1144 families.
1 3LSJ Kd = 2.06 uM PLM COA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: COA PLM; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: PLM COA; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 DCR COA 1 1
2 EO3 COA 1 1
3 DAO COA 1 1
4 X90 COA 1 1
5 PLM COA 1 1
6 DKA COA 1 1
7 MYR COA 1 1
8 6NA COA 0.946154 1
9 BUA COA 0.878788 0.977273
10 HMG 0.788732 0.955056
11 MYA 0.770833 0.966667
12 ST9 0.770833 0.966667
13 UCC 0.770833 0.966667
14 DCC 0.770833 0.966667
15 MFK 0.770833 0.966667
16 5F9 0.770833 0.966667
17 COA FLC 0.768657 0.954545
18 CO8 0.763889 0.966667
19 HXC 0.726027 0.966667
20 CCQ 0.682119 0.924731
21 YNC 0.677419 0.913043
22 BCO 0.668919 0.944444
23 ASP ASP ASP ILE NH2 CMC 0.668712 0.944444
24 HDC 0.664516 0.966667
25 GRA 0.657895 0.923077
26 1VU 0.655405 0.955556
27 MRS 0.649682 0.966667
28 MRR 0.649682 0.966667
29 1HE 0.646667 0.923913
30 8Z2 0.641509 0.956044
31 SCA 0.638158 0.923077
32 CS8 0.636943 0.956044
33 3HC 0.635762 0.933333
34 IVC 0.635762 0.933333
35 NHW 0.632911 0.945055
36 NHM 0.632911 0.945055
37 UOQ 0.632911 0.945055
38 CAA 0.631579 0.933333
39 0ET 0.630573 0.945055
40 MLC 0.625 0.923077
41 HGG 0.623377 0.923077
42 MET VAL ASN ALA CMC 0.619318 0.944444
43 ACO 0.61745 0.955556
44 ACE SER ASP ALY THR NH2 COA 0.61236 0.944444
45 3KK 0.609272 0.944444
46 FAQ 0.608974 0.923077
47 OXK 0.605263 0.923077
48 COS 0.604027 0.902174
49 CAO 0.604027 0.892473
50 CO6 0.601307 0.944444
51 TGC 0.601266 0.913043
52 FYN 0.598684 0.922222
53 2MC 0.597403 0.904255
54 MC4 0.596154 0.914894
55 0T1 0.594595 0.922222
56 KFV 0.592357 0.886598
57 MCA 0.589744 0.934066
58 COO 0.589744 0.923077
59 YXR 0.585987 0.858586
60 YXS 0.585987 0.858586
61 5AD NJS 0.585799 0.904255
62 COK 0.584416 0.902174
63 SOP 0.584416 0.923077
64 30N 0.582781 0.846939
65 1GZ 0.582278 0.913043
66 BYC 0.582278 0.923077
67 COW 0.582278 0.913043
68 IRC 0.582278 0.933333
69 COF 0.582278 0.882979
70 DCA 0.581081 0.922222
71 NMX 0.580645 0.85567
72 CMC 0.580645 0.902174
73 BCA 0.578616 0.913043
74 2NE 0.57764 0.903226
75 CAJ 0.576923 0.923077
76 ACE MET LEU GLY PRO NH2 COA 0.57672 0.944444
77 2CP 0.575949 0.913043
78 COA 0.573333 0.922222
79 A1S 0.573248 0.923077
80 AMX 0.572368 0.911111
81 3CP 0.572327 0.902174
82 4CA 0.56875 0.892473
83 CMX 0.568627 0.901099
84 1CZ 0.567901 0.913043
85 FAM 0.564935 0.88172
86 2KQ 0.5625 0.945055
87 HAX 0.56129 0.88172
88 ETB 0.56 0.89011
89 SCO 0.558442 0.901099
90 WCA 0.557576 0.903226
91 SCD 0.556962 0.901099
92 DAK 0.556886 0.893617
93 FCX 0.554839 0.87234
94 4KX 0.554217 0.893617
95 MCD 0.55414 0.923077
96 CA6 0.55414 0.858586
97 UCA 0.553672 0.945055
98 CIC 0.548781 0.902174
99 J5H 0.547619 0.923077
100 NHQ 0.547059 0.912088
101 01K 0.546512 0.923077
102 0FQ 0.545455 0.902174
103 4CO 0.545455 0.892473
104 KGP 0.544304 0.858586
105 YZS 0.544304 0.858586
106 KGJ 0.54375 0.865979
107 F8G 0.543353 0.905263
108 KGA 0.54321 0.857143
109 01A 0.542169 0.864583
110 HFQ 0.541667 0.882979
111 1HA 0.540698 0.903226
112 1CV 0.538922 0.923077
113 7L1 0.538462 0.955556
114 CA8 0.533742 0.84
115 LCV 0.530864 0.85
116 SO5 0.530864 0.85
117 YE1 0.530864 0.891304
118 S0N 0.53012 0.88172
119 COD 0.523179 0.932584
120 RMW 0.522222 0.923913
121 CO7 0.521472 0.923077
122 CA3 0.519774 0.902174
123 COT 0.517045 0.902174
124 CA5 0.513812 0.864583
125 93M 0.505376 0.892473
126 93P 0.502732 0.892473
127 UOC COA 0.5 0.775281
128 N9V 0.48538 0.892473
129 JBT 0.482412 0.886598
130 4BN 0.479592 0.905263
131 5TW 0.479592 0.905263
132 MYR AMP 0.462069 0.876405
133 OXT 0.461929 0.925532
134 ATP A A A 0.445946 0.764045
135 ATP A 0.445946 0.764045
136 1ZZ 0.435374 0.855556
137 BSJ 0.43 0.873684
138 PAP 0.414286 0.744444
139 NMN AMP PO4 0.411043 0.741935
140 PAX 0.405882 0.75
141 ADP BMA 0.402685 0.777778
142 OMR 0.402516 0.866667
143 A3P 0.40146 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: COA PLM; Similar ligands found: 2
No: Ligand Similarity coefficient
1 COA PLM 1.0000
2 PLM COA 0.9651
Ligand no: 2; Ligand: PLM COA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 COA PLM 0.9651
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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