Receptor
PDB id Resolution Class Description Source Keywords
1BUC 2.5 Å EC: 1.3.99.2 THREE-DIMENSIONAL STRUCTURE OF BUTYRYL-COA DEHYDROGENASE FRO MEGASPHAERA ELSDENII MEGASPHAERA ELSDENII ACYL-COA DEHYDROGENASE SHORT-CHAIN ACYL-COA DEHYDROGENASE FLAVOPROTEIN OXIDOREDUCTASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF BUTYRYL-COA DEHYDROG FROM MEGASPHAERA ELSDENII. BIOCHEMISTRY V. 34 2163 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAA A:384;
B:384;
 Valid;
Valid;
 none;
none;
 submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
FAD A:385;
B:385;
 Valid;
Valid;
 none;
none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BUC 2.5 Å EC: 1.3.99.2 THREE-DIMENSIONAL STRUCTURE OF BUTYRYL-COA DEHYDROGENASE FRO MEGASPHAERA ELSDENII MEGASPHAERA ELSDENII ACYL-COA DEHYDROGENASE SHORT-CHAIN ACYL-COA DEHYDROGENASE FLAVOPROTEIN OXIDOREDUCTASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF BUTYRYL-COA DEHYDROG FROM MEGASPHAERA ELSDENII. BIOCHEMISTRY V. 34 2163 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BUC - 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 (2D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 CAA 1 1
2 MLC 0.912 0.988506
3 1VU 0.880952 0.977273
4 ACO 0.879032 0.977273
5 1HE 0.867188 0.966292
6 3HC 0.867188 1
7 BCO 0.867188 0.988506
8 IVC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 COS 0.848 0.965909
12 CAO 0.848 0.955056
13 HGG 0.847328 0.988506
14 2MC 0.844961 0.945055
15 OXK 0.84375 0.988506
16 SOP 0.84375 0.965909
17 FAQ 0.840909 0.988506
18 CO6 0.837209 0.988506
19 GRA 0.834586 0.988506
20 HXC 0.834586 0.966292
21 TGC 0.828358 0.977273
22 MC4 0.825758 0.934783
23 CO8 0.822222 0.966292
24 FYN 0.821705 0.988372
25 KFV 0.819549 0.905263
26 MCA 0.818182 0.977273
27 COO 0.818182 0.988506
28 DCC 0.816176 0.966292
29 MFK 0.816176 0.966292
30 UCC 0.816176 0.966292
31 ST9 0.816176 0.966292
32 MYA 0.816176 0.966292
33 5F9 0.816176 0.966292
34 COK 0.815385 0.965909
35 YXS 0.81203 0.895833
36 YXR 0.81203 0.895833
37 0T1 0.809524 0.965517
38 COA 0.809524 0.988372
39 CMC 0.80916 0.965909
40 DCA 0.808 0.943182
41 BYC 0.80597 0.988506
42 1GZ 0.80597 0.977273
43 COW 0.80597 0.977273
44 IRC 0.80597 1
45 30N 0.804688 0.904255
46 CS8 0.804348 0.955556
47 BCA 0.8 0.977273
48 HDC 0.798561 0.966292
49 A1S 0.796992 0.965909
50 ETB 0.793651 0.910112
51 COF 0.792593 0.944444
52 AMX 0.790698 0.976744
53 YNC 0.787234 0.977273
54 2CP 0.785185 0.955056
55 CMX 0.784615 0.965517
56 SCO 0.784615 0.965517
57 1CZ 0.782609 0.977273
58 2NE 0.782609 0.966292
59 2KQ 0.779412 0.966292
60 3CP 0.779412 0.965909
61 FCX 0.778626 0.933333
62 FAM 0.778626 0.94382
63 4CA 0.773723 0.955056
64 HAX 0.772727 0.94382
65 WCA 0.765957 0.966292
66 CAJ 0.762963 0.94382
67 SCD 0.762963 0.965517
68 CA6 0.761194 0.876289
69 MCD 0.761194 0.94382
70 KGP 0.761194 0.895833
71 YZS 0.761194 0.895833
72 4KX 0.760563 0.955556
73 KGJ 0.757353 0.884211
74 CIC 0.757143 0.965909
75 CCQ 0.757143 0.945055
76 NMX 0.755556 0.893617
77 MRS 0.755245 0.966292
78 MRR 0.755245 0.966292
79 1CV 0.753521 0.988506
80 0FQ 0.751773 0.965909
81 4CO 0.751773 0.955056
82 J5H 0.75 0.988506
83 DAK 0.75 0.955556
84 0ET 0.746479 0.944444
85 01A 0.746479 0.923913
86 8Z2 0.744828 0.955556
87 KGA 0.741007 0.875
88 CA8 0.741007 0.895833
89 YE1 0.73913 0.954545
90 LCV 0.73913 0.886598
91 SO5 0.73913 0.886598
92 NHM 0.736111 0.944444
93 UOQ 0.736111 0.944444
94 NHW 0.736111 0.944444
95 HFQ 0.731034 0.944444
96 1HA 0.724832 0.966292
97 NHQ 0.722973 0.977012
98 UCA 0.722581 0.966292
99 S0N 0.72028 0.94382
100 01K 0.72 0.965909
101 7L1 0.718518 0.977273
102 F8G 0.715232 0.924731
103 COT 0.715232 0.965909
104 CA3 0.694805 0.965909
105 CA5 0.683544 0.923913
106 CO7 0.678322 0.988506
107 RMW 0.672956 0.966292
108 BUA COA 0.666667 0.954545
109 93P 0.658385 0.955056
110 COD 0.656716 0.976744
111 93M 0.648485 0.955056
112 6NA COA 0.644295 0.933333
113 N9V 0.64 0.933333
114 HMG 0.64 0.954545
115 DKA COA 0.631579 0.933333
116 DCR COA 0.631579 0.933333
117 MYR COA 0.631579 0.933333
118 DAO COA 0.631579 0.933333
119 PLM COA 0.631579 0.933333
120 EO3 COA 0.631579 0.933333
121 X90 COA 0.631579 0.933333
122 5TW 0.62069 0.924731
123 4BN 0.62069 0.924731
124 OXT 0.618497 0.924731
125 COA FLC 0.612676 0.954023
126 JBT 0.594444 0.905263
127 BSJ 0.570621 0.934066
128 ASP ASP ASP ILE NH2 CMC 0.552941 0.922222
129 PAP 0.544715 0.802326
130 MET VAL ASN ALA CMC 0.513661 0.922222
131 SFC 0.508982 0.966292
132 RFC 0.508982 0.966292
133 ACE SER ASP ALY THR NH2 COA 0.508108 0.922222
134 PPS 0.507812 0.744681
135 A3P 0.495935 0.790698
136 0WD 0.489933 0.78022
137 ACE MET LEU GLY PRO NH2 COA 0.479592 0.922222
138 5AD NJS 0.468927 0.923913
139 PTJ 0.439716 0.862069
140 3AM 0.435484 0.77907
141 3OD 0.429577 0.816092
142 PUA 0.427673 0.811111
143 A22 0.427536 0.804598
144 A2D 0.421875 0.793103
145 PAJ 0.421429 0.873563
146 HQG 0.42029 0.804598
147 ATR 0.41791 0.790698
148 AGS 0.41791 0.818182
149 UBG 0.417143 0.835165
150 9BG 0.416667 0.78022
151 OAD 0.415493 0.816092
152 ADP 0.412214 0.813953
153 A2R 0.410072 0.804598
154 8LE 0.408759 0.83908
155 8LQ 0.407143 0.827586
156 NA7 0.405594 0.848837
157 9X8 0.405594 0.818182
158 BA3 0.40458 0.793103
159 ATP 0.402985 0.813953
160 HEJ 0.402985 0.813953
161 AP5 0.401515 0.793103
162 B4P 0.401515 0.793103
163 ADQ 0.401408 0.795455
164 48N 0.401316 0.8
165 AQP 0.4 0.813953
166 ME8 0.4 0.833333
167 AR6 0.4 0.793103
168 2A5 0.4 0.837209
169 APR 0.4 0.793103
170 5FA 0.4 0.813953
Ligand no: 2; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BUC; Ligand: CAA; 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: 1buc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1BUC; Ligand: CAA; 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: 1buc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1BUC; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1buc.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 42.8198
Pocket No.: 4; Query (leader) PDB : 1BUC; 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: 4) in the query (biounit: 1buc.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1BUC; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 1buc.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 42.8198
Pocket No.: 6; Query (leader) PDB : 1BUC; 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: 1buc.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1BUC; Ligand: CAA; 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: 1buc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1BUC; Ligand: CAA; 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: 1buc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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