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 8 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 5 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 (2D)
Ligand no: 1; Ligand: FAQ; Similar ligands found: 161
No: Ligand ECFP6 Tc MDL keys Tc
1 FAQ 1 1
2 1VU 0.860465 0.966292
3 BCO 0.847328 0.977273
4 1HE 0.847328 0.955556
5 3HC 0.847328 0.988506
6 IVC 0.847328 0.988506
7 MLC 0.847328 0.977273
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 MCA 0.8 0.966292
27 COO 0.8 0.977273
28 UCC 0.798561 0.955556
29 MFK 0.798561 0.955556
30 5F9 0.798561 0.955556
31 MYA 0.798561 0.955556
32 DCC 0.798561 0.955556
33 ST9 0.798561 0.955556
34 COK 0.796992 0.955056
35 SOP 0.796992 0.955056
36 YXR 0.794118 0.886598
37 YXS 0.794118 0.886598
38 MC4 0.794118 0.924731
39 2NE 0.791367 0.977528
40 CMC 0.791045 0.955056
41 COA 0.790698 0.977012
42 0T1 0.790698 0.954545
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 CMX 0.766917 0.954545
58 SCO 0.766917 0.954545
59 1CZ 0.765957 0.966292
60 COF 0.76259 0.934066
61 3CP 0.76259 0.955056
62 2KQ 0.76259 0.955556
63 FCX 0.761194 0.923077
64 FAM 0.761194 0.933333
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 SCD 0.746377 0.954545
73 CAJ 0.746377 0.933333
74 1HA 0.744966 0.977528
75 4KX 0.744828 0.966667
76 CA6 0.744526 0.867347
77 MCD 0.744526 0.933333
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 LCV 0.735714 0.877551
84 SO5 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 NHW 0.721088 0.934066
95 UOQ 0.721088 0.934066
96 NHM 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 RMW 0.691824 0.977528
107 7L1 0.690647 0.966292
108 CA5 0.68125 0.934783
109 CO7 0.664384 0.977273
110 COD 0.642336 0.965517
111 BUA COA 0.641892 0.94382
112 N9V 0.627451 0.923077
113 6NA COA 0.620915 0.923077
114 OXT 0.617143 0.935484
115 HMG 0.616883 0.94382
116 4BN 0.610169 0.935484
117 5TW 0.610169 0.935484
118 DAO COA 0.608974 0.923077
119 DKA COA 0.608974 0.923077
120 X90 COA 0.608974 0.923077
121 PLM COA 0.608974 0.923077
122 MYR COA 0.608974 0.923077
123 EO3 COA 0.608974 0.923077
124 DCR COA 0.608974 0.923077
125 JBT 0.593407 0.915789
126 COA FLC 0.589041 0.943182
127 BSJ 0.561111 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.534483 0.912088
129 PAP 0.531746 0.793103
130 RFC 0.508876 0.977528
131 SFC 0.508876 0.977528
132 MET VAL ASN ALA CMC 0.497326 0.912088
133 PPS 0.496183 0.736842
134 ACE SER ASP ALY THR NH2 COA 0.484211 0.912088
135 A3P 0.484127 0.781609
136 0WD 0.470588 0.791209
137 ACE MET LEU GLY PRO NH2 COA 0.457711 0.912088
138 5AD NJS 0.453039 0.934783
139 DLL 0.439716 0.795455
140 FYA 0.430556 0.816092
141 PTJ 0.430556 0.852273
142 3AM 0.425197 0.770115
143 FA5 0.421769 0.818182
144 3OD 0.42069 0.806818
145 PUA 0.419753 0.822222
146 A22 0.41844 0.816092
147 OOB 0.415493 0.795455
148 PAJ 0.412587 0.863636
149 A2D 0.412214 0.804598
150 A2R 0.411348 0.795455
151 HQG 0.411348 0.795455
152 UBG 0.410112 0.846154
153 8LE 0.410072 0.829545
154 9BG 0.408805 0.791209
155 AGS 0.408759 0.808989
156 ATR 0.408759 0.781609
157 OAD 0.406897 0.806818
158 ADP 0.402985 0.804598
159 APR 0.40146 0.784091
160 2A5 0.40146 0.827586
161 AR6 0.40146 0.784091
Similar Ligands (3D)
Ligand no: 1; Ligand: FAQ; 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 : 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
APoc FAQ
Feedback