Receptor
PDB id Resolution Class Description Source Keywords
4L1F 1.79 Å EC: 1.-.-.- ELECTRON TRANSFERRING FLAVOPROTEIN OF ACIDAMINOCOCCUS FERMEN TOWARDS A MECHANISM OF FLAVIN-BASED ELECTRON BIFURCATION ACIDAMINOCOCCUS FERMENTANS FAD BUTYRYL-COA DEHYDROGENASE ELECTRON TRANSFERRING FLAVOP(ETF) NADH ELECTRON TRANSPORT
Ref.: STUDIES ON THE MECHANISM OF ELECTRON BIFURCATION CA BY ELECTRON TRANSFERRING FLAVOPROTEIN (ETF) AND BUT DEHYDROGENASE (BCD) OF ACIDAMINOCOCCUS FERMENTANS. J.BIOL.CHEM. V. 289 5145 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COS A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
799.599 C21 H36 N7 O16 P3 S2 CC(C)...
FAD A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NA A:405;
A:403;
B:404;
Part of Protein;
Part of Protein;
Invalid;
none;
none;
none;
submit data
22.99 Na [Na+]
PDO A:404;
Invalid;
none;
submit data
76.094 C3 H8 O2 C(CO)...
PO4 B:403;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L1F 1.79 Å EC: 1.-.-.- ELECTRON TRANSFERRING FLAVOPROTEIN OF ACIDAMINOCOCCUS FERMEN TOWARDS A MECHANISM OF FLAVIN-BASED ELECTRON BIFURCATION ACIDAMINOCOCCUS FERMENTANS FAD BUTYRYL-COA DEHYDROGENASE ELECTRON TRANSFERRING FLAVOP(ETF) NADH ELECTRON TRANSPORT
Ref.: STUDIES ON THE MECHANISM OF ELECTRON BIFURCATION CA BY ELECTRON TRANSFERRING FLAVOPROTEIN (ETF) AND BUT DEHYDROGENASE (BCD) OF ACIDAMINOCOCCUS FERMENTANS. J.BIOL.CHEM. V. 289 5145 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
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 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 6AF6 - PRO GLY n/a n/a
16 5ZW2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 5ZW7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
18 5ZW8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
19 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
22 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COS; Similar ligands found: 208
No: Ligand ECFP6 Tc MDL keys Tc
1 COS 1 1
2 CAO 0.913793 0.966292
3 ACO 0.898305 0.944444
4 COA 0.887931 0.977012
5 3KK 0.883333 0.955056
6 FYN 0.883333 0.977012
7 OXK 0.876033 0.955056
8 SOP 0.876033 0.955056
9 COK 0.876033 1
10 0T1 0.871795 0.954545
11 DCA 0.87069 0.932584
12 CMC 0.868852 0.955056
13 CO6 0.868852 0.955056
14 1VU 0.868852 0.944444
15 30N 0.865546 0.914894
16 2MC 0.861789 0.913979
17 1HE 0.854839 0.934066
18 MLC 0.854839 0.955056
19 IVC 0.854839 0.965909
20 3HC 0.854839 0.965909
21 BCO 0.854839 0.955056
22 A1S 0.854839 0.955056
23 ETB 0.854701 0.9
24 AMX 0.85 0.965517
25 CAA 0.848 0.965909
26 MCA 0.848 0.944444
27 COO 0.848 0.955056
28 SCO 0.842975 0.954545
29 CMX 0.842975 0.954545
30 YXS 0.84127 0.886598
31 2CP 0.84127 0.944444
32 MC4 0.84127 0.904255
33 SCA 0.84127 0.955056
34 YXR 0.84127 0.886598
35 FAM 0.836066 0.933333
36 FCX 0.836066 0.923077
37 BYC 0.834646 0.955056
38 KFV 0.834646 0.876289
39 COW 0.834646 0.944444
40 IRC 0.834646 0.965909
41 HGG 0.834646 0.955056
42 3CP 0.834646 0.955056
43 COF 0.834646 0.934066
44 2KQ 0.834646 0.934066
45 1GZ 0.834646 0.944444
46 HAX 0.829268 0.933333
47 FAQ 0.828125 0.955056
48 BCA 0.828125 0.944444
49 4CA 0.828125 0.944444
50 HXC 0.821705 0.934066
51 GRA 0.821705 0.955056
52 SCD 0.81746 0.954545
53 CA6 0.816 0.886598
54 KGP 0.816 0.886598
55 MCD 0.816 0.933333
56 YZS 0.816 0.886598
57 TGC 0.815385 0.944444
58 NMX 0.809524 0.884211
59 CIC 0.80916 0.955056
60 1CZ 0.80916 0.944444
61 CO8 0.80916 0.934066
62 2NE 0.80916 0.934066
63 1CV 0.804511 0.955056
64 CAJ 0.80315 0.933333
65 4CO 0.80303 0.944444
66 UCC 0.80303 0.934066
67 ST9 0.80303 0.934066
68 MYA 0.80303 0.934066
69 MFK 0.80303 0.934066
70 DCC 0.80303 0.934066
71 0FQ 0.80303 0.955056
72 5F9 0.80303 0.934066
73 01A 0.796992 0.913979
74 0ET 0.796992 0.934066
75 KGJ 0.796875 0.875
76 HFQ 0.792593 0.934066
77 WCA 0.791045 0.934066
78 CS8 0.791045 0.923913
79 LCV 0.790698 0.877551
80 YE1 0.790698 0.94382
81 SO5 0.790698 0.877551
82 NHM 0.785185 0.934066
83 NHW 0.785185 0.934066
84 4KX 0.785185 0.923913
85 HDC 0.785185 0.934066
86 UOQ 0.785185 0.934066
87 MRR 0.779412 0.934066
88 MRS 0.779412 0.934066
89 KGA 0.778626 0.865979
90 CA8 0.778626 0.886598
91 DAK 0.773723 0.923913
92 J5H 0.773723 0.955056
93 YNC 0.773723 0.944444
94 8Z2 0.768116 0.923913
95 NHQ 0.757143 0.965909
96 S0N 0.755556 0.933333
97 1HA 0.746479 0.934066
98 01K 0.741259 0.955056
99 F8G 0.736111 0.894737
100 COT 0.736111 0.955056
101 CCQ 0.729927 0.913979
102 7L1 0.728682 0.944444
103 CA3 0.726027 0.955056
104 COD 0.717742 0.965517
105 CA5 0.701987 0.913979
106 CO7 0.698529 0.955056
107 UCA 0.697368 0.934066
108 93P 0.697368 0.944444
109 93M 0.675159 0.944444
110 N9V 0.669014 0.902174
111 COA FLC 0.654135 0.943182
112 OXT 0.642424 0.894737
113 5TW 0.634731 0.894737
114 4BN 0.634731 0.894737
115 JBT 0.616279 0.876289
116 HMG 0.612245 0.922222
117 PLM COA 0.604027 0.902174
118 COA PLM 0.604027 0.902174
119 BSJ 0.60119 0.923913
120 PAP 0.587719 0.793103
121 ASP ASP ASP ILE CMC NH2 0.564417 0.912088
122 A3P 0.535088 0.781609
123 PPS 0.533333 0.755319
124 191 0.519737 0.848485
125 RFC 0.51875 0.934066
126 SFC 0.51875 0.934066
127 0WD 0.510638 0.771739
128 ACE SER ASP ALY THR NH2 COA 0.50838 0.912088
129 PTJ 0.469697 0.852273
130 3AM 0.469565 0.770115
131 A22 0.457364 0.795455
132 A2D 0.453782 0.784091
133 PUA 0.453333 0.802198
134 PAJ 0.450382 0.863636
135 HQG 0.449612 0.795455
136 AGS 0.448 0.808989
137 SAP 0.448 0.808989
138 ATR 0.448 0.781609
139 3OD 0.447761 0.806818
140 ADP 0.442623 0.804598
141 9BG 0.442177 0.771739
142 A2R 0.438462 0.795455
143 8LE 0.4375 0.829545
144 BA3 0.434426 0.784091
145 NA7 0.432836 0.83908
146 OAD 0.432836 0.806818
147 HEJ 0.432 0.804598
148 ATP 0.432 0.804598
149 AP5 0.430894 0.784091
150 B4P 0.430894 0.784091
151 5FA 0.428571 0.804598
152 AQP 0.428571 0.804598
153 APR 0.428571 0.784091
154 2A5 0.428571 0.827586
155 AR6 0.428571 0.784091
156 AT4 0.427419 0.818182
157 AN2 0.427419 0.795455
158 48N 0.426573 0.791209
159 5AL 0.426357 0.795455
160 8LQ 0.424242 0.818182
161 M33 0.424 0.795455
162 9X8 0.422222 0.788889
163 SRP 0.419847 0.818182
164 ANP 0.418605 0.786517
165 ADQ 0.41791 0.786517
166 YLB 0.417808 0.88764
167 YLP 0.416667 0.866667
168 FYA 0.416058 0.795455
169 ME8 0.416058 0.824176
170 APU 0.414966 0.769231
171 AHX 0.414815 0.811111
172 7D3 0.414634 0.775281
173 AD9 0.414062 0.786517
174 F2R 0.413333 0.846154
175 NJP 0.413333 0.788889
176 25L 0.413043 0.795455
177 CA0 0.412698 0.786517
178 7D4 0.412698 0.775281
179 ATF 0.412214 0.777778
180 A A A 0.411765 0.795455
181 A2P 0.41129 0.770115
182 8QN 0.410448 0.795455
183 LAQ 0.409722 0.844444
184 KG4 0.409449 0.786517
185 ACP 0.409449 0.806818
186 NDP 0.409396 0.771739
187 8LH 0.409091 0.818182
188 ACQ 0.407692 0.806818
189 YAP 0.407143 0.788889
190 ATP A A A 0.407143 0.752809
191 FA5 0.407143 0.797753
192 ATP A 0.407143 0.752809
193 TXA 0.405797 0.797753
194 1ZZ 0.405797 0.824176
195 NB8 0.405797 0.791209
196 PAX 0.405063 0.776596
197 AMP 0.404959 0.781609
198 A 0.404959 0.781609
199 DLL 0.404412 0.775281
200 00A 0.404412 0.741935
201 4PS 0.403361 0.666667
202 DQV 0.402778 0.795455
203 OMR 0.401361 0.835165
204 NPW 0.4 0.804348
205 9ZD 0.4 0.8
206 9ZA 0.4 0.8
207 25A 0.4 0.784091
208 OOB 0.4 0.775281
Ligand no: 2; Ligand: FAD; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 SAP 0.484615 0.811765
23 AGS 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 ATP 0.48062 0.851852
27 HEJ 0.48062 0.851852
28 AP5 0.480315 0.875
29 B4P 0.480315 0.875
30 ADP 0.480315 0.851852
31 ANP 0.477273 0.831325
32 5FA 0.476923 0.851852
33 AQP 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AT4 0.465116 0.821429
40 AN2 0.465116 0.841463
41 HQG 0.463235 0.841463
42 AD9 0.462121 0.831325
43 3OD 0.460993 0.876543
44 RBF 0.460938 0.790123
45 FB0 0.460606 0.835165
46 139 0.460526 0.858824
47 AP0 0.46 0.835294
48 A22 0.459854 0.864198
49 ACP 0.458015 0.853659
50 8QN 0.456522 0.864198
51 PRX 0.454545 0.831325
52 A1R 0.453237 0.86747
53 A3R 0.453237 0.86747
54 G3A 0.452055 0.902439
55 T5A 0.45098 0.872093
56 G5P 0.44898 0.902439
57 ATF 0.448529 0.821429
58 50T 0.44697 0.819277
59 OZV 0.446043 0.851852
60 6YZ 0.445255 0.853659
61 ACQ 0.444444 0.853659
62 CNV FAD 0.443182 0.917647
63 PAJ 0.442857 0.847059
64 ADQ 0.442857 0.853659
65 8LE 0.441176 0.855422
66 5AL 0.441176 0.864198
67 CA0 0.439394 0.853659
68 ADX 0.439394 0.775281
69 8LQ 0.438849 0.865854
70 A4P 0.437909 0.831461
71 25L 0.4375 0.864198
72 P33 FDA 0.436464 0.817204
73 KG4 0.43609 0.853659
74 5SV 0.435714 0.793103
75 8LH 0.434783 0.843373
76 OMR 0.434211 0.818182
77 TXE 0.434211 0.890244
78 45A 0.434109 0.829268
79 ABM 0.434109 0.829268
80 AMP 0.433071 0.82716
81 A 0.433071 0.82716
82 4AD 0.432624 0.855422
83 ADJ 0.432258 0.818182
84 B5Y 0.431507 0.878049
85 B5M 0.431507 0.878049
86 BIS 0.430556 0.802326
87 SRA 0.429688 0.788235
88 AFH 0.42953 0.825581
89 NXX 0.427632 0.865854
90 UP5 0.427632 0.878049
91 TXD 0.427632 0.890244
92 6V0 0.427632 0.857143
93 DND 0.427632 0.865854
94 DQV 0.426667 0.8875
95 SRP 0.42446 0.843373
96 PR8 0.423611 0.837209
97 TAT 0.423358 0.821429
98 T99 0.423358 0.821429
99 AMO 0.422535 0.865854
100 FYA 0.42069 0.864198
101 TXA 0.42069 0.865854
102 PTJ 0.42069 0.835294
103 CNA 0.420382 0.865854
104 00A 0.41958 0.823529
105 AHX 0.41958 0.835294
106 MAP 0.41844 0.811765
107 NAI 0.418301 0.845238
108 AU1 0.41791 0.831325
109 AP2 0.416667 0.843373
110 A12 0.416667 0.843373
111 9ZA 0.415493 0.845238
112 9ZD 0.415493 0.845238
113 25A 0.415493 0.851852
114 COD 0.415094 0.842697
115 4TC 0.412903 0.879518
116 APC 0.411765 0.843373
117 ME8 0.410959 0.806818
118 NB8 0.410959 0.835294
119 1ZZ 0.410959 0.806818
120 ADP MG 0.410448 0.82716
121 NAX 0.409091 0.837209
122 4UW 0.409091 0.825581
123 F2R 0.408805 0.850575
124 RBY 0.408759 0.843373
125 ADV 0.408759 0.843373
126 P1H 0.405882 0.818182
127 OOB 0.405594 0.864198
128 A A 0.40411 0.829268
129 LAD 0.40411 0.825581
130 UPA 0.403846 0.86747
131 4UU 0.401316 0.833333
132 GA7 0.401316 0.865854
133 A3D 0.401235 0.876543
134 80F 0.401235 0.808989
135 XAH 0.4 0.806818
136 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L1F; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4l1f.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 24.282
2 5YS9 FAD 25.0653
3 6SD8 FAD 32.8982
4 4Y9J UCC 33.1593
5 4Y9J FAD 33.1593
6 4Y9J FAD 33.1593
7 4Y9J UCC 33.1593
Pocket No.: 2; Query (leader) PDB : 4L1F; Ligand: FAD; 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: 4l1f.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4L1F; Ligand: COS; 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: 4l1f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4L1F; Ligand: COS; 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: 4l1f.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4L1F; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 5) in the query (biounit: 4l1f.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 24.282
2 5YS9 FAD 25.0653
3 6SD8 FAD 32.8982
4 4Y9J FAD 33.1593
5 4Y9J UCC 33.1593
6 4Y9J FAD 33.1593
7 4Y9J UCC 33.1593
Pocket No.: 6; Query (leader) PDB : 4L1F; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4l1f.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4L1F; Ligand: COS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4l1f.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4L1F; Ligand: COS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4l1f.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4L1F; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 9) in the query (biounit: 4l1f.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 24.282
2 6SD8 FAD 32.8982
3 6SD8 FAD 32.8982
4 4Y9J FAD 33.1593
5 4Y9J UCC 33.1593
6 4Y9J FAD 33.1593
7 4Y9J UCC 33.1593
Pocket No.: 10; Query (leader) PDB : 4L1F; Ligand: COS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4l1f.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4L1F; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 11) in the query (biounit: 4l1f.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 24.282
2 6SD8 FAD 32.8982
3 6SD8 FAD 32.8982
4 4Y9J UCC 33.1593
5 4Y9J FAD 33.1593
6 4Y9J UCC 33.1593
7 4Y9J FAD 33.1593
Pocket No.: 12; Query (leader) PDB : 4L1F; Ligand: COS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4l1f.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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