Receptor
PDB id Resolution Class Description Source Keywords
1RX0 1.77 Å EC: 1.3.99.- CRYSTAL STRUCTURE OF ISOBUTYRYL-COA DEHYDROGENASE COMPLEXED SUBSTRATE/LIGAND. HOMO SAPIENS FLAVOPROTEIN DEHYDROGENASE COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURES OF ISOBUTYRYL-COA DEHYDROGENASE AND ENZYME-PRODUCT COMPLEX: COMPARISON WITH ISOVALERYL-SHORT-CHAIN ACYL-COA DEHYDROGENASES. J.BIOL.CHEM. V. 279 16526 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2MC C:400;
D:400;
Valid;
Valid;
none;
none;
submit data
835.608 C25 H40 N7 O17 P3 S CC(=C...
ACY A:9005;
B:9001;
B:9006;
C:9004;
D:9002;
D:9003;
D:9007;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
EDO A:2001;
A:2011;
B:2003;
B:2004;
B:2006;
B:2007;
C:2002;
C:2005;
C:2008;
D:2009;
D:2010;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FAD A:399;
B:399;
C:399;
D:399;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
1RX0 1.77 Å EC: 1.3.99.- CRYSTAL STRUCTURE OF ISOBUTYRYL-COA DEHYDROGENASE COMPLEXED SUBSTRATE/LIGAND. HOMO SAPIENS FLAVOPROTEIN DEHYDROGENASE COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURES OF ISOBUTYRYL-COA DEHYDROGENASE AND ENZYME-PRODUCT COMPLEX: COMPARISON WITH ISOVALERYL-SHORT-CHAIN ACYL-COA DEHYDROGENASES. J.BIOL.CHEM. V. 279 16526 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RX0 - 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: 2MC; Similar ligands found: 181
No: Ligand ECFP6 Tc MDL keys Tc
1 2MC 1 1
2 ACO 0.893443 0.945652
3 OXK 0.887097 0.934783
4 3KK 0.879032 0.956044
5 CAO 0.861789 0.904255
6 COS 0.861789 0.913979
7 KFV 0.860465 0.878788
8 BCO 0.851562 0.934783
9 MLC 0.851562 0.934783
10 1VU 0.850394 0.945652
11 CO6 0.850394 0.956044
12 CAA 0.844961 0.945055
13 SOP 0.84252 0.934783
14 MC4 0.838462 0.967742
15 3HC 0.837209 0.945055
16 IVC 0.837209 0.945055
17 1HE 0.837209 0.914894
18 FYN 0.834646 0.934066
19 COO 0.830769 0.956044
20 MCA 0.830769 0.945652
21 COK 0.828125 0.913979
22 YXS 0.824427 0.87
23 YXR 0.824427 0.87
24 SCA 0.824427 0.934783
25 COA 0.822581 0.934066
26 0T1 0.822581 0.913043
27 CMC 0.821705 0.913979
28 DCA 0.821138 0.913043
29 IRC 0.818182 0.945055
30 BYC 0.818182 0.934783
31 HGG 0.818182 0.934783
32 COW 0.818182 0.924731
33 1GZ 0.818182 0.945652
34 30N 0.81746 0.858586
35 BCA 0.81203 0.924731
36 FAQ 0.81203 0.934783
37 A1S 0.80916 0.913979
38 ETB 0.806452 0.88172
39 HXC 0.80597 0.935484
40 GRA 0.80597 0.934783
41 AMX 0.80315 0.923077
42 TGC 0.8 0.924731
43 2CP 0.796992 0.924731
44 SCO 0.796875 0.913043
45 CMX 0.796875 0.913043
46 1CZ 0.794118 0.924731
47 CO8 0.794118 0.935484
48 2NE 0.794118 0.914894
49 2KQ 0.791045 0.935484
50 3CP 0.791045 0.913979
51 COF 0.791045 0.894737
52 FAM 0.790698 0.893617
53 FCX 0.790698 0.884211
54 CS8 0.789855 0.925532
55 ST9 0.788321 0.935484
56 UCC 0.788321 0.935484
57 MFK 0.788321 0.935484
58 MYA 0.788321 0.935484
59 5F9 0.788321 0.935484
60 DCC 0.788321 0.935484
61 4CA 0.785185 0.904255
62 HAX 0.784615 0.893617
63 WCA 0.776978 0.935484
64 SCD 0.774436 0.913043
65 J5H 0.77305 0.934783
66 YZS 0.772727 0.87
67 CA6 0.772727 0.851485
68 MCD 0.772727 0.913979
69 KGP 0.772727 0.87
70 4KX 0.771429 0.967391
71 HDC 0.771429 0.935484
72 KGJ 0.768657 0.858586
73 CIC 0.768116 0.913979
74 NMX 0.766917 0.848485
75 MRR 0.765957 0.935484
76 MRS 0.765957 0.935484
77 0FQ 0.76259 0.913979
78 4CO 0.76259 0.904255
79 CAJ 0.761194 0.913979
80 DAK 0.760563 0.925532
81 YNC 0.760563 0.945652
82 NHW 0.758865 0.914894
83 NHM 0.758865 0.914894
84 UOQ 0.758865 0.914894
85 0ET 0.757143 0.914894
86 01A 0.757143 0.876289
87 8Z2 0.755245 0.946237
88 KGA 0.751825 0.85
89 1CV 0.751773 0.934783
90 SO5 0.75 0.861386
91 LCV 0.75 0.861386
92 YE1 0.75 0.903226
93 HFQ 0.741259 0.894737
94 CA8 0.73913 0.851485
95 F8G 0.736486 0.957447
96 1HA 0.734694 0.914894
97 7L1 0.729323 0.945652
98 NHQ 0.721088 0.923913
99 S0N 0.71831 0.893617
100 CCQ 0.71831 0.915789
101 01K 0.718121 0.934783
102 CA3 0.703947 0.913979
103 COT 0.701987 0.913979
104 CO7 0.687943 0.956044
105 UCA 0.687898 0.935484
106 COD 0.679389 0.923077
107 93P 0.677215 0.904255
108 CA5 0.670886 0.876289
109 N9V 0.648649 0.904255
110 93M 0.646341 0.904255
111 4BN 0.637427 0.957447
112 5TW 0.637427 0.957447
113 OXT 0.616279 0.896907
114 HMG 0.615894 0.903226
115 JBT 0.610169 0.878788
116 COA FLC 0.609929 0.902174
117 PLM COA 0.597403 0.904255
118 COA PLM 0.597403 0.904255
119 BSJ 0.577143 0.885417
120 PAP 0.553719 0.758242
121 ASP ASP ASP ILE CMC NH2 0.541176 0.873684
122 191 0.515924 0.888889
123 PPS 0.515873 0.707071
124 RFC 0.515152 0.935484
125 SFC 0.515152 0.935484
126 A3P 0.504132 0.747253
127 ACE SER ASP ALY THR NH2 COA 0.497297 0.893617
128 0WD 0.486486 0.795699
129 PTJ 0.456522 0.815217
130 3OD 0.446043 0.771739
131 A22 0.444444 0.76087
132 3AM 0.442623 0.736264
133 A2D 0.44 0.75
134 PAJ 0.437956 0.826087
135 HQG 0.437037 0.76087
136 AGS 0.435115 0.774194
137 SAP 0.435115 0.774194
138 PUA 0.433121 0.787234
139 OAD 0.431655 0.771739
140 9BG 0.431373 0.739583
141 ADP 0.429688 0.769231
142 8LE 0.425373 0.793478
143 ATR 0.424242 0.747253
144 8LQ 0.423358 0.782609
145 BA3 0.421875 0.75
146 9X8 0.421429 0.774194
147 HEJ 0.419847 0.769231
148 ATP 0.419847 0.769231
149 B4P 0.418605 0.75
150 AP5 0.418605 0.75
151 ADQ 0.417266 0.752688
152 5FA 0.416667 0.769231
153 AR6 0.416667 0.75
154 AQP 0.416667 0.769231
155 APR 0.416667 0.75
156 48N 0.416107 0.776596
157 A2R 0.416058 0.76087
158 AN2 0.415385 0.76087
159 M33 0.412214 0.76087
160 NA7 0.411348 0.802198
161 SRP 0.408759 0.782609
162 YLB 0.407895 0.849462
163 ANP 0.407407 0.752688
164 YLP 0.406667 0.849462
165 2A5 0.406015 0.791209
166 ME8 0.405594 0.789474
167 FYA 0.405594 0.76087
168 TXA 0.405594 0.763441
169 AT4 0.40458 0.782609
170 5AL 0.404412 0.76087
171 F2R 0.403846 0.810526
172 NJP 0.403846 0.755319
173 AD9 0.402985 0.752688
174 25L 0.402778 0.76087
175 CA0 0.401515 0.752688
176 ATF 0.40146 0.744681
177 LAQ 0.4 0.789474
178 OOB 0.4 0.741935
179 8QN 0.4 0.76087
180 9ZD 0.4 0.765957
181 9ZA 0.4 0.765957
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 : 1RX0; Ligand: FAD; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 1rx0.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 33.8422
2 5Y9D FAD 33.8422
3 4X28 FDA 37.659
4 4X28 FDA 37.659
5 1R2J FAD 42.3497
6 6ES9 FAD 49.6183
7 6ES9 FAD 49.6183
Pocket No.: 2; Query (leader) PDB : 1RX0; Ligand: 2MC; 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: 1rx0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RX0; Ligand: 2MC; 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: 1rx0.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1rx0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4X28 FDA 37.659
2 4X28 FDA 37.659
3 1R2J FAD 42.3497
4 6ES9 FAD 49.6183
5 6ES9 FAD 49.6183
Pocket No.: 5; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 1rx0.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 33.8422
2 4X28 FDA 37.659
3 4X28 FDA 37.659
4 1R2J FAD 42.3497
5 6ES9 FAD 49.6183
6 6ES9 FAD 49.6183
Pocket No.: 6; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 1rx0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y9D FAD 33.8422
2 4X28 FDA 37.659
3 4X28 FDA 37.659
4 1R2J FAD 42.3497
5 6ES9 FAD 49.6183
6 6ES9 FAD 49.6183
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