Receptor
PDB id Resolution Class Description Source Keywords
3PW1 2.25 Å EC: 1.14.13.- THE PHENYLACETYL-COA MONOOXYGENASE PAAAC SUBCOMPLEX WITH PHE COA ESCHERICHIA COLI PROTEIN-PROTEIN COMPLEX FERRITIN-LIKE FOLD BACTERIAL MULTIMONOOXYGENASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTESTRUCTURAL GENOMICS INITIATIVE BSGI OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF THE ESCHERICHI PHENYLACETYL-COA MONOOXYGENASE COMPLEX. J.BIOL.CHEM. V. 286 10735 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAQ A:310;
Valid;
none;
submit data
885.667 C29 H42 N7 O17 P3 S CC(C)...
GOL A:311;
A:312;
B:249;
C:249;
C:250;
C:251;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PVT 2.03 Å EC: 1.14.13.- THE PHENYLACETYL-COA MONOOXYGENASE PAAAC SUBCOMPLEX WITH 3- HYDROXYBUTANOYL-COA ESCHERICHIA COLI PROTEIN-PROTEIN COMPLEX FERRITIN-LIKE FOLD BACTERIAL MULTIMONOOXYGENASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTESTRUCTURAL GENOMICS INITIATIVE BSGI OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF THE ESCHERICHI PHENYLACETYL-COA MONOOXYGENASE COMPLEX. J.BIOL.CHEM. V. 286 10735 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3PW1 - FAQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
2 3PVR - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
3 3PVT - 3HC C25 H42 N7 O18 P3 S CC(CC(=O)S....
4 3PVY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PW1 - FAQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
2 3PVR - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
3 3PVT - 3HC C25 H42 N7 O18 P3 S CC(CC(=O)S....
4 3PVY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% 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 3PW1 - FAQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
2 3PVR - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
3 3PVT - 3HC C25 H42 N7 O18 P3 S CC(CC(=O)S....
4 3PVY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAQ; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 FAQ 1 1
2 1VU 0.860465 0.966292
3 3HC 0.847328 0.988506
4 1HE 0.847328 0.955556
5 MLC 0.847328 0.977273
6 BCO 0.847328 0.977273
7 IVC 0.847328 0.988506
8 ACO 0.84375 0.966292
9 BYC 0.842105 1
10 CAA 0.840909 0.988506
11 SCA 0.834586 0.977273
12 3KK 0.830769 0.977273
13 HGG 0.828358 0.977273
14 CAO 0.828125 0.944444
15 COS 0.828125 0.955056
16 OXK 0.824427 0.977273
17 CO6 0.818182 0.977273
18 HXC 0.816176 0.955556
19 GRA 0.816176 0.977273
20 COW 0.814815 0.988636
21 2MC 0.81203 0.934783
22 TGC 0.810219 0.966292
23 CO8 0.804348 0.955556
24 DCA 0.80315 0.932584
25 FYN 0.80303 0.977012
26 COO 0.8 0.977273
27 MCA 0.8 0.966292
28 UCC 0.798561 0.955556
29 ST9 0.798561 0.955556
30 5F9 0.798561 0.955556
31 MYA 0.798561 0.955556
32 DCC 0.798561 0.955556
33 MFK 0.798561 0.955556
34 COK 0.796992 0.955056
35 SOP 0.796992 0.955056
36 YXR 0.794118 0.886598
37 MC4 0.794118 0.924731
38 YXS 0.794118 0.886598
39 2NE 0.791367 0.977528
40 CMC 0.791045 0.955056
41 0T1 0.790698 0.954545
42 COA 0.790698 0.977012
43 IRC 0.788321 0.988506
44 1GZ 0.788321 0.966292
45 KFV 0.788321 0.895833
46 CS8 0.787234 0.945055
47 30N 0.78626 0.894737
48 0FQ 0.785714 0.977273
49 BCA 0.782609 0.988636
50 HDC 0.78169 0.955556
51 A1S 0.779412 0.955056
52 ETB 0.775194 0.9
53 AMX 0.772727 0.965517
54 YNC 0.770833 0.966292
55 4CA 0.769784 0.966292
56 2CP 0.768116 0.944444
57 SCO 0.766917 0.954545
58 CMX 0.766917 0.954545
59 1CZ 0.765957 0.966292
60 2KQ 0.76259 0.955556
61 3CP 0.76259 0.955056
62 COF 0.76259 0.934066
63 FAM 0.761194 0.933333
64 FCX 0.761194 0.923077
65 J5H 0.758621 1
66 KGP 0.757353 0.886598
67 YZS 0.757353 0.886598
68 HAX 0.755556 0.933333
69 CA8 0.75 0.90625
70 WCA 0.75 0.977528
71 YE1 0.748201 0.965909
72 CAJ 0.746377 0.933333
73 SCD 0.746377 0.954545
74 1HA 0.744966 0.977528
75 4KX 0.744828 0.966667
76 MCD 0.744526 0.933333
77 CA6 0.744526 0.867347
78 CIC 0.741259 0.955056
79 MRS 0.739726 0.955556
80 MRR 0.739726 0.955556
81 NMX 0.73913 0.884211
82 4CO 0.736111 0.966292
83 SO5 0.735714 0.877551
84 LCV 0.735714 0.877551
85 DAK 0.734694 0.966667
86 01A 0.731034 0.934783
87 0ET 0.731034 0.934066
88 8Z2 0.72973 0.945055
89 CCQ 0.729167 0.934783
90 KGJ 0.728571 0.875
91 1CV 0.726027 0.977273
92 KGA 0.725352 0.865979
93 COT 0.723684 0.977273
94 NHM 0.721088 0.934066
95 NHW 0.721088 0.934066
96 UOQ 0.721088 0.934066
97 93P 0.719745 0.966292
98 S0N 0.717241 0.955056
99 HFQ 0.716216 0.955556
100 NHQ 0.708609 0.965909
101 93M 0.708075 0.966292
102 CA3 0.703226 0.977273
103 F8G 0.701299 0.935484
104 UCA 0.698113 0.977528
105 01K 0.694805 0.955056
106 7L1 0.690647 0.966292
107 CA5 0.68125 0.934783
108 CO7 0.664384 0.977273
109 COD 0.642336 0.965517
110 N9V 0.627451 0.923077
111 OXT 0.617143 0.935484
112 HMG 0.616883 0.94382
113 5TW 0.610169 0.935484
114 4BN 0.610169 0.935484
115 COA PLM 0.608974 0.923077
116 PLM COA 0.608974 0.923077
117 JBT 0.593407 0.915789
118 COA FLC 0.589041 0.943182
119 BSJ 0.561111 0.945055
120 ASP ASP ASP ILE CMC NH2 0.534483 0.912088
121 PAP 0.531746 0.793103
122 191 0.528302 0.867347
123 RFC 0.508876 0.977528
124 SFC 0.508876 0.977528
125 PPS 0.496183 0.736842
126 ACE SER ASP ALY THR NH2 COA 0.484211 0.912088
127 A3P 0.484127 0.781609
128 0WD 0.470588 0.791209
129 DLL 0.439716 0.795455
130 PTJ 0.430556 0.852273
131 FYA 0.430556 0.816092
132 3AM 0.425197 0.770115
133 FA5 0.421769 0.818182
134 3OD 0.42069 0.806818
135 PUA 0.419753 0.822222
136 A22 0.41844 0.816092
137 OOB 0.415493 0.795455
138 PAJ 0.412587 0.863636
139 A2D 0.412214 0.804598
140 A2R 0.411348 0.795455
141 HQG 0.411348 0.795455
142 8LE 0.410072 0.829545
143 9BG 0.408805 0.791209
144 SAP 0.408759 0.808989
145 AGS 0.408759 0.808989
146 ATR 0.408759 0.781609
147 OAD 0.406897 0.806818
148 ADP 0.402985 0.804598
149 2A5 0.40146 0.827586
150 APR 0.40146 0.784091
151 AR6 0.40146 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PVT; Ligand: 3HC; 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: 3pvt.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PVT; Ligand: 3HC; 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: 3pvt.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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