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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BE2 A:350;
B:350;
B:351;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
137.136 C7 H7 N O2 c1ccc...
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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
Ligand no: 1; Ligand: BE2; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 BE2 1 1
2 92K 0.612903 0.785714
3 VNJ 0.586207 0.68
4 61M 0.542857 0.709677
5 KLW 0.516129 0.642857
6 KYN 0.475 0.628571
7 6M1 0.457143 0.958333
8 6F0 0.457143 0.821429
9 12T 0.457143 0.884615
10 3HA 0.428571 0.793103
11 3M0 0.416667 0.958333
12 3F0 0.416667 0.851852
13 17C 0.416667 0.758621
14 5RG 0.416667 0.851852
15 4SV 0.416667 0.793103
16 5M0 0.405405 0.958333
17 SX1 0.405405 0.851852
18 FA0 0.405405 0.851852
19 4M0 0.405405 0.958333
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: 175
This union binding pocket(no: 1) in the query (biounit: 3h78.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5LXB 7A9 1.65289
3 4OKS 2T9 1.67131
4 5KD8 TNR 1.67131
5 3GUZ PAF 1.70455
6 5LUN OGA 1.70455
7 3DAK ANP 1.72414
8 2B4B B33 1.75439
9 5NE2 DGL 1.79856
10 3SRV S19 1.80505
11 2WKW W22 1.82927
12 3U6W KIV 1.94986
13 5CZY SAM 1.94986
14 6H45 QEI 1.94986
15 6AM8 TRP 1.94986
16 4RW3 SHV 1.98676
17 4UDK BMA 2.01729
18 3ZO7 K6H 2.12766
19 6CB2 OLC 2.22841
20 5UN9 NHT 2.22841
21 4OKD GLC GLC GLC 2.22841
22 3X01 AMP 2.22841
23 6GH3 M1P 2.22841
24 5EO8 TFU 2.2508
25 3GL0 HXX 2.29226
26 2WGV CIT 2.41935
27 1IUP ALQ 2.48227
28 1U3R 338 2.48963
29 3OLL EST 2.5
30 4J26 EST 2.5
31 2YJD YJD 2.5
32 6FXR AKG 2.50696
33 4IP7 FLC 2.50696
34 2F59 INI 2.54777
35 5B0I BOG 2.62391
36 4EHQ GBL 2.7027
37 3WH2 FLC 2.72109
38 4V3I ASP LEU THR ARG PRO 2.72374
39 2BOY BHO 2.75591
40 6BR8 6OU 2.77778
41 4DO1 ANN 2.78552
42 3NB0 G6P 2.78552
43 5UFC DR2 2.82258
44 5X3R 7Y3 2.92683
45 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.06122
46 2HHP FLC 3.06407
47 1SR9 KIV 3.06407
48 4K10 NI9 3.06407
49 1M2Z BOG 3.11284
50 1ONX ASP 3.34262
51 5VLC HSO 3.34262
52 1KAE HSO 3.34262
53 3BOF HCS 3.34262
54 5NM7 GLY 3.38346
55 4WGF HX2 3.41463
56 4DE3 DN8 3.42205
57 4DE2 DN3 3.42205
58 5DKK FMN 3.44828
59 5IUY BOG 3.53201
60 1FX8 BOG 3.55872
61 4BFM ANP 3.59281
62 3ZQE DXC 3.60656
63 4G86 BNT 3.87324
64 7CPA FVF 3.90879
65 5KBF CMP 3.98671
66 1U1W 3HA 4.02685
67 6BMS POV 4.10557
68 1S8G DAO 4.13223
69 1O5O U5P 4.17827
70 1EB9 HBA 4.19847
71 5DXE EST 4.21456
72 5WGD EST 4.21456
73 5WGQ EST 4.21456
74 5DXG EST 4.21456
75 5HYR EST 4.26357
76 2QA8 GEN 4.26357
77 2QZO KN1 4.26357
78 4MGA 27L 4.31373
79 4MG7 27H 4.31373
80 4MGB XDH 4.31373
81 4MGD 27N 4.31373
82 4TUZ 36J 4.31373
83 4MG8 27J 4.31373
84 1K3A ACP 4.34783
85 5AAV GW5 4.36508
86 3UUD EST 4.38247
87 4TV1 36M 4.38247
88 2WYA HMG 4.45682
89 4OUE IPT 4.45682
90 4O1P ANP 4.45682
91 4N2Z CTR 4.45682
92 3VSV XYP 4.73538
93 3R77 QLI 4.78469
94 5O22 C3R 4.84429
95 2BCG GER 4.85437
96 2HK1 FUD 4.85437
97 3ALN ANP 4.89297
98 1TZJ A3B 5.02959
99 3W5N RAM 5.29248
100 5OSW DIU 5.29248
101 3GQT UFO 5.29248
102 4I94 ANP 5.33333
103 2AGC DAO 5.55556
104 1E4I NFG 5.57103
105 5E70 RCD 5.57103
106 4H3P ANP 5.57103
107 3A76 SPD 5.68182
108 3O94 NCA 5.6872
109 2A19 ANP 5.71429
110 2YAJ 4HP 5.81395
111 2JHP GUN 5.84958
112 3KPE TM3 5.88235
113 6GKV F2W 5.98291
114 3KLL MAL 6.12813
115 3VOT ADP 6.12813
116 2DKD NG1 6.12813
117 2P8U COA 6.40669
118 6BK3 B2S 6.40669
119 1XPM HMG 6.56566
120 1XPM CAA 6.56566
121 5IM3 DTP 6.68524
122 1XPK HMG 6.70103
123 1XPK CAA 6.70103
124 2P7Q GG6 6.76692
125 5M0T AKG 6.80272
126 6MVU K4V 6.96379
127 4IA6 EIC 6.96379
128 4LS7 1X9 6.96379
129 4CP8 MLI 6.96379
130 4DNJ ANN 7.24234
131 4OAV ACP 7.24234
132 5LX9 OLB 7.39437
133 2GJ5 VD3 7.40741
134 5TVI MYR 7.6087
135 5CQG 55C 7.79944
136 1PMO PLR 7.79944
137 1YYE 196 7.83582
138 3GC0 AMP 7.90274
139 4JD3 COA 8.49858
140 4JD3 PLM 8.49858
141 2VAR ANP 8.6262
142 5VZ0 2BA 8.6351
143 3O8M GLC 8.91365
144 3O8M BGC 8.91365
145 6F4T OGA 9.01961
146 5ICK FEZ 9.17031
147 6A5Y 9CR 9.21053
148 2HFU MEV 9.33735
149 5Y02 HBX 9.34579
150 5EYY MDM 9.79592
151 2ARC ARA 10.3659
152 1F1V DHY 10.5263
153 4RJD TFP 10.6061
154 3WJO IPE 12.4629
155 1T0S BML 12.7907
156 1DEK DGP 12.8631
157 5LWY OLB 13.0137
158 2HAW 2PN 13.5922
159 2Y69 CHD 13.9535
160 3X27 TRP 14.0299
161 1YSL COA 15.0418
162 2HPL ASP ASP LEU TYR GLY 16
163 3EWK FAD 16.2996
164 2RKN LP3 18.1818
165 5ZCO CHD 18.3673
166 5Z84 CHD 18.3673
167 5W97 CHD 18.3673
168 5WX3 COA 23.3983
169 5W8Q BU4 24.7911
170 5HWO HMG 30
171 1D6H COA 30.0836
172 3AWJ COA 33.1476
173 2D3M COA 34.8189
174 4OGQ 7PH 35.4839
175 1EE0 CAA 36.2117
Pocket No.: 2; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 3h78.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5H4S RAM 2.46479
2 2I0G I0G 2.72374
3 1TV5 N8E 3.386
4 5HCN DAO 3.44828
5 4JX1 CAH 3.53982
6 3I6B KDO 3.88889
7 5DX3 EST 4.21456
8 3UU7 2OH 4.38247
9 2QE4 JJ3 4.43548
10 4RDN 6MD 4.79042
11 3ANY 2A3 4.94297
12 1U6R IOM 5.29248
13 1X8D RNS 5.76923
14 2R0H CTO 6.09756
15 5V4R MGT 14.8148
Pocket No.: 3; Query (leader) PDB : 3H78; Ligand: BE2; Similar sites found with APoc: 57
This union binding pocket(no: 3) in the query (biounit: 3h78.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU 0.735294
2 5OLK DTP 1.67131
3 3QXQ CE5 1.97183
4 4AVB CMP 2.1021
5 6F7X MFU 2.22222
6 1G51 AMP 2.22841
7 5K8P 6R8 2.35294
8 6A56 LAT 2.43902
9 4YMJ 4EJ 2.63158
10 4KBA 1QM 2.71903
11 1Q19 SSC 2.78552
12 4WNP 3RJ 2.78746
13 1XVB BHL BHL 2.94118
14 3MTW M3R 3.06407
15 2VPY PCI 3.07692
16 1NXJ TLA 3.27869
17 4OH4 ANP 3.3033
18 1NSA BEN 3.34262
19 4A34 FUL 3.40136
20 2WT9 NIO 3.40426
21 5CHR 4NC 3.64964
22 5LPB ADP 3.71622
23 3BGD PM6 3.84615
24 1IGW PYR 3.89972
25 3U7Q HCA 3.89972
26 4FE2 AIR 3.92157
27 3KO0 TFP 3.9604
28 3BF1 PAU 4.01606
29 2RC8 DSN 4.08163
30 6BYF CIT 4.11765
31 3ZGJ RMN 4.17827
32 1PCA VAL 4.17827
33 4K91 SIN 4.33526
34 1NKI PPF 4.44444
35 1XIM XYL 4.45682
36 6GU6 1QK 4.63576
37 1VKF CIT 4.78723
38 2WCV FUC 5
39 4D4U FUC GAL NAG 5.07937
40 4D52 GXL 5.07937
41 5XGX DAS DLY 5.57103
42 1A5Z FBP 5.64263
43 2C3W GLC GLC GLC GLC 5.88235
44 1M1B SPV 6.1017
45 1NF8 ISC 6.28019
46 2VGK REZ 6.40669
47 6BFH KAN 6.74157
48 5XH2 NPO 6.87023
49 2Z9I GLY ALA THR VAL 7.40741
50 5EFQ ADP 7.46269
51 2AJ4 GLA 7.79944
52 3ZW0 FUC 8.04598
53 4MUV PCG 9.15493
54 3G4Q MCH 9.58904
55 1Y9Q MED 10.4167
56 5W7B MYR 13.4752
57 6C0B PAM 14.7436
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