Receptor
PDB id Resolution Class Description Source Keywords
6BJB 1.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ACAT2-C91S THIOLASE FROM ASCARIS SUUM I WITH PROPIONYL-COA AND NITRATE ASCARIS SUUM THIOLASE TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF SUBSTRATE SEL IN ASCARIS SUUM THIOLASES. BIOCHEMISTRY V. 57 3155 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VU B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
823.597 C24 H40 N7 O17 P3 S CCC(=...
NO3 A:403;
B:403;
B:402;
A:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BJB 1.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ACAT2-C91S THIOLASE FROM ASCARIS SUUM I WITH PROPIONYL-COA AND NITRATE ASCARIS SUUM THIOLASE TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF SUBSTRATE SEL IN ASCARIS SUUM THIOLASES. BIOCHEMISTRY V. 57 3155 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
12 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
13 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 7CW5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 6L2C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
18 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
21 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
23 6BJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
24 6PCD - OYA C8 H16 O CCCCCCCC=O
25 6PCC - O8Y C6 H12 O CCCCCC=O
26 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1VU; Similar ligands found: 184
No: Ligand ECFP6 Tc MDL keys Tc
1 1VU 1 1
2 IVC 0.903226 0.977273
3 BCO 0.903226 0.988636
4 3HC 0.903226 0.977273
5 1HE 0.888 0.945055
6 MLC 0.888 0.966292
7 ACO 0.885246 0.977528
8 HGG 0.88189 0.966292
9 CAA 0.880952 0.977273
10 SCA 0.874016 0.966292
11 3KK 0.870968 0.988636
12 COS 0.868852 0.944444
13 CAO 0.868852 0.934066
14 HXC 0.868217 0.988764
15 OXK 0.864 0.966292
16 FAQ 0.860465 0.966292
17 CO6 0.857143 0.988636
18 CO8 0.854962 0.988764
19 GRA 0.853846 0.966292
20 2MC 0.850394 0.945652
21 DCC 0.848485 0.988764
22 MFK 0.848485 0.988764
23 UCC 0.848485 0.988764
24 MYA 0.848485 0.988764
25 ST9 0.848485 0.988764
26 5F9 0.848485 0.988764
27 TGC 0.847328 0.955556
28 0T1 0.844262 0.965909
29 DCA 0.842975 0.965909
30 FYN 0.84127 0.965909
31 MCA 0.837209 0.977528
32 COO 0.837209 0.966292
33 CS8 0.835821 0.977778
34 SOP 0.834646 0.966292
35 COK 0.834646 0.944444
36 YXS 0.830769 0.896907
37 MC4 0.830769 0.935484
38 YXR 0.830769 0.896907
39 HDC 0.82963 0.988764
40 COA 0.829268 0.965909
41 CMC 0.828125 0.944444
42 KFV 0.824427 0.90625
43 COW 0.824427 0.955556
44 BYC 0.824427 0.966292
45 1GZ 0.824427 0.955556
46 IRC 0.824427 0.977273
47 30N 0.824 0.885417
48 BCA 0.818182 0.955556
49 A1S 0.815385 0.944444
50 ETB 0.813008 0.911111
51 AMX 0.809524 0.954545
52 YNC 0.804348 0.955556
53 SCO 0.80315 0.94382
54 CMX 0.80315 0.94382
55 2CP 0.80303 0.955556
56 1CZ 0.8 0.955556
57 2NE 0.8 0.945055
58 COF 0.796992 0.923913
59 2KQ 0.796992 0.966667
60 3CP 0.796992 0.944444
61 FCX 0.796875 0.913043
62 FAM 0.796875 0.923077
63 CAJ 0.793893 0.966292
64 4CA 0.791045 0.934066
65 HAX 0.790698 0.923077
66 4KX 0.789855 0.934783
67 8Z2 0.785714 0.977778
68 MRS 0.784173 0.988764
69 MRR 0.784173 0.988764
70 WCA 0.782609 0.945055
71 SCD 0.780303 0.94382
72 MCD 0.778626 0.944444
73 CA6 0.778626 0.877551
74 YZS 0.778626 0.896907
75 KGP 0.778626 0.896907
76 0ET 0.775362 0.966667
77 KGJ 0.774436 0.885417
78 CIC 0.773723 0.944444
79 CCQ 0.773723 0.945652
80 NMX 0.772727 0.875
81 4CO 0.768116 0.934066
82 0FQ 0.768116 0.944444
83 J5H 0.765957 0.966292
84 DAK 0.765957 0.934783
85 NHM 0.764286 0.966667
86 NHW 0.764286 0.966667
87 UOQ 0.764286 0.966667
88 01A 0.76259 0.904255
89 1CV 0.757143 0.966292
90 SO5 0.755556 0.887755
91 YE1 0.755556 0.933333
92 LCV 0.755556 0.887755
93 HFQ 0.746479 0.923913
94 KGA 0.744526 0.876289
95 CA8 0.744526 0.877551
96 F8G 0.741497 0.925532
97 1HA 0.739726 0.945055
98 NHQ 0.737931 0.955056
99 UCA 0.72549 0.966667
100 S0N 0.723404 0.923077
101 01K 0.722973 0.966292
102 7L1 0.721804 0.977528
103 COT 0.718121 0.944444
104 CA3 0.697368 0.944444
105 CO7 0.692857 0.966292
106 BUA COA 0.692857 0.955056
107 CA5 0.685897 0.904255
108 N9V 0.675862 0.934066
109 RMW 0.675159 0.945055
110 COD 0.671756 0.954545
111 93P 0.670886 0.934066
112 6NA COA 0.668966 0.955556
113 93M 0.660494 0.934066
114 MYR COA 0.655405 0.955556
115 DKA COA 0.655405 0.955556
116 DCR COA 0.655405 0.955556
117 DAO COA 0.655405 0.955556
118 EO3 COA 0.655405 0.955556
119 PLM COA 0.655405 0.955556
120 X90 COA 0.655405 0.955556
121 HMG 0.653061 0.933333
122 5TW 0.631579 0.925532
123 4BN 0.631579 0.925532
124 OXT 0.629412 0.925532
125 COA FLC 0.625899 0.932584
126 JBT 0.60452 0.90625
127 BSJ 0.58046 0.913979
128 ASP ASP ASP ILE NH2 CMC 0.572289 0.923077
129 PAP 0.558333 0.784091
130 PPS 0.532258 0.729167
131 MET VAL ASN ALA CMC 0.522222 0.902174
132 SFC 0.518293 0.966667
133 RFC 0.518293 0.966667
134 A3P 0.508333 0.772727
135 ACE SER ASP ALY THR NH2 COA 0.508197 0.923077
136 0WD 0.5 0.763441
137 ACE MET LEU GLY PRO NH2 COA 0.487047 0.902174
138 5AD NJS 0.477012 0.904255
139 PTJ 0.449275 0.842697
140 3AM 0.446281 0.761364
141 PUA 0.445161 0.793478
142 A22 0.437037 0.786517
143 A2D 0.432 0.775281
144 PAJ 0.430657 0.853933
145 HQG 0.42963 0.786517
146 3OD 0.428571 0.797753
147 AGS 0.427481 0.8
148 ATR 0.427481 0.772727
149 9BG 0.424837 0.763441
150 UBG 0.424419 0.817204
151 ADP 0.421875 0.795455
152 A2R 0.419118 0.786517
153 YLP 0.418919 0.898876
154 AN2 0.418605 0.786517
155 8LE 0.41791 0.820225
156 NA7 0.414286 0.829545
157 OAD 0.414286 0.797753
158 BA3 0.414062 0.775281
159 ATP 0.412214 0.795455
160 HEJ 0.412214 0.795455
161 B4P 0.410853 0.775281
162 AP5 0.410853 0.775281
163 YLB 0.410596 0.898876
164 ADQ 0.410072 0.777778
165 48N 0.409396 0.802198
166 APR 0.409091 0.775281
167 AQP 0.409091 0.795455
168 5FA 0.409091 0.795455
169 AR6 0.409091 0.775281
170 2A5 0.409091 0.818182
171 ME8 0.408451 0.815217
172 APU 0.407895 0.76087
173 AT4 0.407692 0.808989
174 JNT 0.407143 0.818182
175 F2R 0.406452 0.836957
176 QA7 0.405797 0.820225
177 8LQ 0.405797 0.808989
178 M33 0.40458 0.786517
179 9X8 0.404255 0.8
180 NDP 0.402597 0.763441
181 SRP 0.40146 0.808989
182 ATP A A A 0.4 0.744444
183 ATP A 0.4 0.744444
184 ANP 0.4 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: 1VU; 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 : 6BJB; Ligand: 1VU; 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: 6bjb.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BJB; Ligand: 1VU; 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: 6bjb.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6BJB; Ligand: 1VU; 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: 6bjb.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6BJB; Ligand: 1VU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6bjb.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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