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 5 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
Ligand no: 1; Ligand: COW; Similar ligands found: 130
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 CO6 0.824427 0.966292
12 1VU 0.824427 0.955556
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 MLC 0.81203 0.966292
18 IVC 0.81203 0.977273
19 3HC 0.81203 0.977273
20 DCA 0.809524 0.922222
21 FYN 0.80916 0.965909
22 HGG 0.807407 0.966292
23 COO 0.80597 0.966292
24 MCA 0.80597 0.955556
25 CAA 0.80597 0.977273
26 COK 0.80303 0.944444
27 MC4 0.8 0.914894
28 SCA 0.8 0.966292
29 CMC 0.796992 0.944444
30 0T1 0.796875 0.94382
31 COA 0.796875 0.965909
32 IRC 0.794118 0.977273
33 1GZ 0.794118 0.955556
34 30N 0.792308 0.885417
35 4KX 0.787234 0.956044
36 SCO 0.78626 0.94382
37 1HA 0.786207 0.988764
38 A1S 0.785185 0.944444
39 HXC 0.782609 0.945055
40 GRA 0.782609 0.966292
41 ETB 0.78125 0.89011
42 3CP 0.781022 0.944444
43 AMX 0.778626 0.954545
44 TGC 0.776978 0.955556
45 2CP 0.773723 0.934066
46 CMX 0.772727 0.94382
47 CO8 0.771429 0.945055
48 1CZ 0.771429 0.955556
49 S0N 0.771429 0.966292
50 COF 0.768116 0.923913
51 2KQ 0.768116 0.945055
52 FCX 0.766917 0.913043
53 FAM 0.766917 0.923077
54 5F9 0.765957 0.945055
55 ST9 0.765957 0.945055
56 0FQ 0.765957 0.966292
57 MYA 0.765957 0.945055
58 UCC 0.765957 0.945055
59 DCC 0.765957 0.945055
60 MFK 0.765957 0.945055
61 4CA 0.76259 0.955556
62 HDC 0.762238 0.945055
63 HAX 0.761194 0.923077
64 WCA 0.755245 0.966667
65 CS8 0.755245 0.934783
66 SCD 0.751825 0.94382
67 CA6 0.75 0.858586
68 MCD 0.75 0.923077
69 8Z2 0.746575 0.934783
70 CIC 0.746479 0.944444
71 MRR 0.744828 0.945055
72 MRS 0.744828 0.945055
73 NMX 0.744526 0.875
74 CA8 0.742857 0.896907
75 4CO 0.741259 0.955556
76 YE1 0.741007 0.955056
77 YNC 0.739726 0.955556
78 DAK 0.739726 0.956044
79 CAJ 0.73913 0.923077
80 NHW 0.737931 0.923913
81 UOQ 0.737931 0.923913
82 NHM 0.737931 0.923913
83 01A 0.736111 0.924731
84 0ET 0.736111 0.923913
85 HFQ 0.732877 0.966667
86 1CV 0.731034 0.966292
87 CCQ 0.722222 0.924731
88 NHQ 0.713333 0.955056
89 CA3 0.707792 0.966292
90 COT 0.705882 0.966292
91 01K 0.688312 0.944444
92 93P 0.670807 0.955556
93 UCA 0.670807 0.966667
94 CO7 0.668966 0.966292
95 CA5 0.654321 0.924731
96 93M 0.650602 0.955556
97 COD 0.647059 0.954545
98 4BN 0.613636 0.925532
99 5TW 0.613636 0.925532
100 OXT 0.611429 0.946237
101 HMG 0.589744 0.933333
102 JBT 0.587912 0.926316
103 COA MYR 0.582278 0.913043
104 COA PLM 0.582278 0.913043
105 PLM COA 0.582278 0.913043
106 BSJ 0.564246 0.934783
107 PAP 0.536 0.784091
108 191 0.503106 0.877551
109 RFC 0.502959 0.966667
110 SFC 0.502959 0.966667
111 PPS 0.5 0.729167
112 A3P 0.488 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.474227 0.902174
114 0WD 0.473684 0.782609
115 3UK 0.439716 0.797753
116 PTJ 0.433566 0.842697
117 3AM 0.428571 0.761364
118 PUA 0.42236 0.813187
119 A22 0.421429 0.806818
120 PAJ 0.415493 0.853933
121 A2D 0.415385 0.795455
122 3OD 0.413793 0.797753
123 ATR 0.411765 0.772727
124 AGS 0.411765 0.8
125 SAP 0.411765 0.8
126 ADP 0.406015 0.795455
127 A2R 0.404255 0.786517
128 FYA 0.40411 0.806818
129 NA7 0.4 0.829545
130 OAD 0.4 0.797753
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3h78.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.02497 0.41548 None
2 3GUZ PAF 0.01796 0.42406 1.70455
3 5LUN OGA 0.04463 0.40017 1.70455
4 2B4B B33 0.03403 0.40371 1.75439
5 5NE2 DGL 0.03641 0.40814 1.79856
6 4RW3 SHV 0.02354 0.42572 1.98676
7 1U3R 338 0.006972 0.41798 2.48963
8 2YJD YJD 0.01248 0.40969 2.5
9 1ONX ASP 0.02334 0.41529 3.34262
10 5DKK FMN 0.01074 0.40293 3.44828
11 5DXE EST 0.002742 0.4449 4.21456
12 2WYA HMG 0.000002018 0.52799 4.45682
13 2A19 ANP 0.02028 0.41032 5.71429
14 2P8U COA 0.0005164 0.40945 6.40669
15 1XPM HMG 0.000001111 0.52944 6.56566
16 1XPM CAA 0.000006786 0.49514 6.56566
17 1XPK HMG 0.0000008051 0.53927 6.70103
18 1XPK CAA 0.000007519 0.48339 6.70103
19 5M0T AKG 0.01084 0.43748 6.80272
20 5CQG 55C 0.02236 0.41784 7.79944
21 4JD3 PLM 0.0001053 0.47808 8.49858
22 4JD3 COA 0.00009192 0.47808 8.49858
23 3O8M BGC 0.01292 0.42024 8.91365
24 2HFU MEV 0.04355 0.40216 9.33735
25 4RJD TFP 0.0432 0.40094 10.6061
26 3X27 TRP 0.01847 0.42265 14.0299
27 1YSL COA 0.0001845 0.41445 15.0418
28 5WX3 COA 0.000611 0.44267 23.3983
29 1D6H COA 0.0004982 0.45089 30.0836
30 2D3M COA 0.00138 0.43855 34.8189
Pocket No.: 2; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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