Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3HC A:310;
Valid;
none;
submit data
853.623 C25 H42 N7 O18 P3 S CC(CC...
GOL A:311;
B:249;
C:249;
C:250;
C:251;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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: 3HC; Similar ligands found: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 3HC 1 1
2 IVC 0.919355 1
3 1VU 0.903226 0.977273
4 BCO 0.888889 0.988506
5 HGG 0.882812 0.988506
6 1HE 0.874016 0.966292
7 MLC 0.874016 0.988506
8 ACO 0.870968 0.977273
9 CAA 0.867188 1
10 SCA 0.860465 0.988506
11 CO6 0.858268 0.988506
12 3KK 0.857143 0.988506
13 HXC 0.854962 0.966292
14 COS 0.854839 0.965909
15 CAO 0.854839 0.955056
16 OXK 0.850394 0.988506
17 FAQ 0.847328 0.988506
18 YXS 0.846154 0.895833
19 YXR 0.846154 0.895833
20 CO8 0.842105 0.966292
21 GRA 0.840909 0.988506
22 MCA 0.838462 0.977273
23 2MC 0.837209 0.945055
24 DCC 0.835821 0.966292
25 MFK 0.835821 0.966292
26 ST9 0.835821 0.966292
27 MYA 0.835821 0.966292
28 5F9 0.835821 0.966292
29 UCC 0.835821 0.966292
30 TGC 0.834586 0.977273
31 HDC 0.830882 0.966292
32 0T1 0.830645 0.965517
33 DCA 0.829268 0.943182
34 FYN 0.828125 0.988372
35 IRC 0.825758 1
36 1GZ 0.825758 0.977273
37 COO 0.824427 0.988506
38 CS8 0.823529 0.955556
39 COK 0.821705 0.965909
40 SOP 0.821705 0.965909
41 MC4 0.818182 0.934783
42 A1S 0.816794 0.965909
43 COA 0.816 0.988372
44 CMC 0.815385 0.965909
45 BYC 0.81203 0.988506
46 COW 0.81203 0.977273
47 KFV 0.81203 0.905263
48 30N 0.811024 0.904255
49 BCA 0.80597 0.977273
50 2CP 0.804511 0.955056
51 ETB 0.8 0.910112
52 AMX 0.796875 0.976744
53 KGP 0.793893 0.895833
54 YZS 0.793893 0.895833
55 YNC 0.792857 0.977273
56 CMX 0.790698 0.965517
57 SCO 0.790698 0.965517
58 2NE 0.788321 0.966292
59 1CZ 0.788321 0.977273
60 MRS 0.785714 0.966292
61 MRR 0.785714 0.966292
62 COF 0.785185 0.944444
63 2KQ 0.785185 0.966292
64 3CP 0.785185 0.965909
65 FCX 0.784615 0.933333
66 FAM 0.784615 0.94382
67 CAJ 0.781955 0.94382
68 MCD 0.780303 0.94382
69 4CA 0.779412 0.955056
70 HAX 0.778626 0.94382
71 CCQ 0.775362 0.945055
72 WCA 0.771429 0.966292
73 LCV 0.77037 0.886598
74 SO5 0.77037 0.886598
75 SCD 0.768657 0.965517
76 CA6 0.766917 0.876289
77 4KX 0.765957 0.955556
78 0ET 0.764286 0.944444
79 CIC 0.76259 0.965909
80 8Z2 0.762238 0.955556
81 NMX 0.761194 0.893617
82 4CO 0.757143 0.955056
83 0FQ 0.757143 0.965909
84 J5H 0.755245 0.988506
85 DAK 0.755245 0.955556
86 NHM 0.753521 0.944444
87 UOQ 0.753521 0.944444
88 NHW 0.753521 0.944444
89 01A 0.751773 0.923913
90 KGJ 0.75 0.884211
91 1CV 0.746479 0.988506
92 YE1 0.744526 0.954545
93 HFQ 0.736111 0.944444
94 CA8 0.733813 0.895833
95 KGA 0.733813 0.875
96 1HA 0.72973 0.966292
97 NHQ 0.727891 0.977012
98 01K 0.724832 0.965909
99 F8G 0.72 0.924731
100 UCA 0.716129 0.966292
101 S0N 0.713287 0.94382
102 7L1 0.711111 0.977273
103 COT 0.708609 0.965909
104 CA3 0.688312 0.965909
105 CO7 0.683099 0.988506
106 CA5 0.677215 0.923913
107 BUA COA 0.671329 0.954545
108 RMW 0.666667 0.966292
109 93P 0.6625 0.955056
110 COD 0.661654 0.976744
111 N9V 0.655405 0.933333
112 93M 0.652439 0.955056
113 6NA COA 0.648649 0.933333
114 HMG 0.644295 0.954545
115 DAO COA 0.635762 0.933333
116 PLM COA 0.635762 0.933333
117 DKA COA 0.635762 0.933333
118 MYR COA 0.635762 0.933333
119 X90 COA 0.635762 0.933333
120 EO3 COA 0.635762 0.933333
121 DCR COA 0.635762 0.933333
122 4BN 0.633721 0.924731
123 5TW 0.633721 0.924731
124 OXT 0.612717 0.924731
125 JBT 0.606742 0.905263
126 COA FLC 0.605634 0.954023
127 ASP ASP ASP ILE NH2 CMC 0.57485 0.922222
128 BSJ 0.573864 0.934066
129 PAP 0.54918 0.802326
130 SFC 0.521212 0.966292
131 RFC 0.521212 0.966292
132 MET VAL ASN ALA CMC 0.516484 0.922222
133 PPS 0.511811 0.744681
134 ACE SER ASP ALY THR NH2 COA 0.51087 0.922222
135 A3P 0.5 0.790698
136 0WD 0.493243 0.78022
137 ACE MET LEU GLY PRO NH2 COA 0.47449 0.922222
138 5AD NJS 0.463277 0.923913
139 PTJ 0.442857 0.862069
140 8LQ 0.441176 0.827586
141 PUA 0.43949 0.811111
142 3AM 0.439024 0.77907
143 A22 0.430657 0.804598
144 A2D 0.425197 0.793103
145 PAJ 0.42446 0.873563
146 HQG 0.423358 0.804598
147 3OD 0.422535 0.816092
148 AGS 0.421053 0.818182
149 ATR 0.421053 0.790698
150 QA7 0.42029 0.83908
151 UBG 0.41954 0.835165
152 9BG 0.419355 0.78022
153 ADP 0.415385 0.813953
154 48N 0.413333 0.8
155 A2R 0.413043 0.804598
156 8LE 0.411765 0.83908
157 M33 0.409091 0.804598
158 OAD 0.408451 0.816092
159 NA7 0.408451 0.848837
160 BA3 0.407692 0.793103
161 ATP 0.406015 0.813953
162 HEJ 0.406015 0.813953
163 8LH 0.405797 0.827586
164 YLB 0.405229 0.897727
165 AP5 0.40458 0.793103
166 B4P 0.40458 0.793103
167 ADQ 0.404255 0.795455
168 YLP 0.403974 0.876405
169 2A5 0.402985 0.837209
170 AQP 0.402985 0.813953
171 APR 0.402985 0.793103
172 AR6 0.402985 0.793103
173 5FA 0.402985 0.813953
174 FYA 0.402778 0.804598
175 ME8 0.402778 0.833333
176 APU 0.402597 0.777778
177 AN2 0.401515 0.804598
178 5AL 0.40146 0.804598
179 JNT 0.401408 0.837209
Similar Ligands (3D)
Ligand no: 1; Ligand: 3HC; 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
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