Receptor
PDB id Resolution Class Description Source Keywords
3H77 1.8 Å EC: 2.3.1.180 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PQSD IN A COVALENT COMPLEX WITH ANTHRANILATE PSEUDOMONAS AERUGINOSA PAO1 PQSD PQS ANTHRANILOYL-COA ANTHRANILIC ACID ANTHRANILATE MODIFIED CYS TRANSFERASE
Ref.: STRUCTURE OF PQSD, A PSEUDOMONAS QUINOLONE SIGNAL BIOSYNTHETIC ENZYME, IN COMPLEX WITH ANTHRANILATE. BIOCHEMISTRY V. 48 8644 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COW A:350;
B:350;
 Valid;
Valid;
 none;
none;
 submit data
886.655 C28 H41 N8 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H78 1.7 Å EC: 2.3.1.180 CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PQSD C112A MUTANT IN COMPLEX WITH ANTHRANILIC ACID PSEUDOMONAS AERUGINOSA PAO1 PQSD PQS ANTHRANILIC ACID ANTHRANILOYL-COA TRANSFERASE
Ref.: STRUCTURE OF PQSD, A PSEUDOMONAS QUINOLONE SIGNAL BIOSYNTHETIC ENZYME, IN COMPLEX WITH ANTHRANILATE. BIOCHEMISTRY V. 48 8644 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
2 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
2 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
3 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
4 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
6 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
7 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
11 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
12 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
13 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
14 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
15 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
16 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: COW; Similar ligands found: 157
No: Ligand ECFP6 Tc MDL keys Tc
1 COW 1 1
2 2NE 0.878788 0.988764
3 BYC 0.862595 0.988636
4 ACO 0.850394 0.955556
5 CAO 0.849206 0.934066
6 3KK 0.837209 0.966292
7 COS 0.834646 0.944444
8 OXK 0.830769 0.966292
9 BCA 0.828358 0.977528
10 BCO 0.825758 0.966292
11 1VU 0.824427 0.955556
12 CO6 0.824427 0.966292
13 2MC 0.818182 0.924731
14 SOP 0.816794 0.944444
15 FAQ 0.814815 0.988636
16 1HE 0.81203 0.945055
17 IVC 0.81203 0.977273
18 3HC 0.81203 0.977273
19 MLC 0.81203 0.966292
20 DCA 0.809524 0.922222
21 FYN 0.80916 0.965909
22 HGG 0.807407 0.966292
23 MCA 0.80597 0.955556
24 CAA 0.80597 0.977273
25 COO 0.80597 0.966292
26 COK 0.80303 0.944444
27 J5H 0.801418 0.988636
28 YXR 0.8 0.877551
29 SCA 0.8 0.966292
30 MC4 0.8 0.914894
31 YXS 0.8 0.877551
32 CMC 0.796992 0.944444
33 COA 0.796875 0.965909
34 0T1 0.796875 0.94382
35 IRC 0.794118 0.977273
36 KFV 0.794118 0.886598
37 1GZ 0.794118 0.955556
38 30N 0.792308 0.885417
39 4KX 0.787234 0.956044
40 SCO 0.78626 0.94382
41 1HA 0.786207 0.988764
42 A1S 0.785185 0.944444
43 GRA 0.782609 0.966292
44 HXC 0.782609 0.945055
45 ETB 0.78125 0.89011
46 3CP 0.781022 0.944444
47 AMX 0.778626 0.954545
48 TGC 0.776978 0.955556
49 2CP 0.773723 0.934066
50 CMX 0.772727 0.94382
51 1CZ 0.771429 0.955556
52 CO8 0.771429 0.945055
53 S0N 0.771429 0.966292
54 COF 0.768116 0.923913
55 2KQ 0.768116 0.945055
56 FAM 0.766917 0.923077
57 FCX 0.766917 0.913043
58 MFK 0.765957 0.945055
59 0FQ 0.765957 0.966292
60 5F9 0.765957 0.945055
61 MYA 0.765957 0.945055
62 DCC 0.765957 0.945055
63 UCC 0.765957 0.945055
64 ST9 0.765957 0.945055
65 KGP 0.762963 0.877551
66 YZS 0.762963 0.877551
67 4CA 0.76259 0.955556
68 HDC 0.762238 0.945055
69 HAX 0.761194 0.923077
70 WCA 0.755245 0.966667
71 CS8 0.755245 0.934783
72 SCD 0.751825 0.94382
73 MCD 0.75 0.923077
74 CA6 0.75 0.858586
75 8Z2 0.746575 0.934783
76 CIC 0.746479 0.944444
77 KGJ 0.746377 0.865979
78 MRR 0.744828 0.945055
79 MRS 0.744828 0.945055
80 NMX 0.744526 0.875
81 CA8 0.742857 0.896907
82 4CO 0.741259 0.955556
83 YE1 0.741007 0.955056
84 F8G 0.74 0.925532
85 DAK 0.739726 0.956044
86 YNC 0.739726 0.955556
87 CAJ 0.73913 0.923077
88 UOQ 0.737931 0.923913
89 NHW 0.737931 0.923913
90 NHM 0.737931 0.923913
91 0ET 0.736111 0.923913
92 01A 0.736111 0.924731
93 HFQ 0.732877 0.966667
94 1CV 0.731034 0.966292
95 SO5 0.728571 0.868687
96 LCV 0.728571 0.868687
97 CCQ 0.722222 0.924731
98 KGA 0.71831 0.857143
99 NHQ 0.713333 0.955056
100 CA3 0.707792 0.966292
101 COT 0.705882 0.966292
102 7L1 0.695652 0.955556
103 01K 0.688312 0.944444
104 RMW 0.685535 0.966667
105 93P 0.670807 0.955556
106 UCA 0.670807 0.966667
107 CO7 0.668966 0.966292
108 CA5 0.654321 0.924731
109 93M 0.650602 0.955556
110 COD 0.647059 0.954545
111 N9V 0.631579 0.913043
112 BUA COA 0.624161 0.933333
113 4BN 0.613636 0.925532
114 5TW 0.613636 0.925532
115 OXT 0.611429 0.946237
116 6NA COA 0.593548 0.913043
117 COA FLC 0.593103 0.932584
118 HMG 0.589744 0.933333
119 JBT 0.587912 0.926316
120 PLM COA 0.582278 0.913043
121 DKA COA 0.582278 0.913043
122 DCR COA 0.582278 0.913043
123 EO3 COA 0.582278 0.913043
124 MYR COA 0.582278 0.913043
125 DAO COA 0.582278 0.913043
126 X90 COA 0.582278 0.913043
127 BSJ 0.564246 0.934783
128 PAP 0.536 0.784091
129 ASP ASP ASP ILE NH2 CMC 0.528736 0.902174
130 SFC 0.502959 0.966667
131 RFC 0.502959 0.966667
132 PPS 0.5 0.729167
133 A3P 0.488 0.772727
134 ACE SER ASP ALY THR NH2 COA 0.478947 0.902174
135 MET VAL ASN ALA CMC 0.47619 0.902174
136 0WD 0.473684 0.782609
137 5AD NJS 0.455556 0.924731
138 ACE MET LEU GLY PRO NH2 COA 0.445545 0.902174
139 3UK 0.439716 0.797753
140 PTJ 0.433566 0.842697
141 3AM 0.428571 0.761364
142 PUA 0.42236 0.813187
143 A22 0.421429 0.806818
144 9BG 0.420382 0.802198
145 PAJ 0.415493 0.853933
146 A2D 0.415385 0.795455
147 HQG 0.414286 0.786517
148 3OD 0.413793 0.797753
149 8LE 0.413043 0.820225
150 UBG 0.412429 0.857143
151 AGS 0.411765 0.8
152 ATR 0.411765 0.772727
153 ADP 0.406015 0.795455
154 A2R 0.404255 0.786517
155 FYA 0.40411 0.806818
156 NA7 0.4 0.829545
157 OAD 0.4 0.797753
Similar Ligands (3D)
Ligand no: 1; Ligand: COW; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H78; Ligand: BE2; 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: 3h78.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3H78; Ligand: BE2; 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: 3h78.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3h78.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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