Receptor
PDB id Resolution Class Description Source Keywords
3MPI 2.05 Å EC: 1.3.99.7 STRUCTURE OF THE GLUTARYL-COENZYME A DEHYDROGENASE GLUTARYL- COMPLEX DESULFOCOCCUS MULTIVORANS ALPHA-BETA FOLD DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR PROMOTING AND PREVENTING DECARBOXYLATION IN GLUTARYL-COENZYME A DEHYDROGENAS BIOCHEMISTRY V. 49 5350 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GRA A:402;
B:402;
C:402;
D:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
881.633 C26 H42 N7 O19 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MPI 2.05 Å EC: 1.3.99.7 STRUCTURE OF THE GLUTARYL-COENZYME A DEHYDROGENASE GLUTARYL- COMPLEX DESULFOCOCCUS MULTIVORANS ALPHA-BETA FOLD DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR PROMOTING AND PREVENTING DECARBOXYLATION IN GLUTARYL-COENZYME A DEHYDROGENAS BIOCHEMISTRY V. 49 5350 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
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 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
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: 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
Ligand no: 2; Ligand: GRA; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 GRA 1 1
2 SCA 0.899225 1
3 HXC 0.878788 0.955556
4 MLC 0.869231 1
5 BCO 0.869231 0.977273
6 1HE 0.869231 0.955556
7 CO8 0.865672 0.955556
8 UCC 0.859259 0.955556
9 MFK 0.859259 0.955556
10 MYA 0.859259 0.955556
11 DCC 0.859259 0.955556
12 5F9 0.859259 0.955556
13 ST9 0.859259 0.955556
14 1VU 0.853846 0.966292
15 HGG 0.849624 1
16 TGC 0.844444 0.988636
17 3HC 0.840909 0.988506
18 IVC 0.840909 0.988506
19 ACO 0.837209 0.966292
20 CAA 0.834586 0.988506
21 OXK 0.832061 1
22 CMX 0.829457 0.977012
23 YNC 0.828571 0.966292
24 3KK 0.824427 0.977273
25 3CP 0.822222 0.977273
26 COS 0.821705 0.955056
27 CAO 0.821705 0.944444
28 FAQ 0.816176 0.977273
29 CMC 0.81203 0.977273
30 CO6 0.81203 0.977273
31 MCA 0.807407 0.988636
32 CS8 0.807143 0.945055
33 2MC 0.80597 0.934783
34 SCO 0.801527 0.977012
35 FYN 0.796992 0.977012
36 COO 0.794118 0.977273
37 SCD 0.792593 0.977012
38 SOP 0.791045 0.955056
39 COK 0.791045 0.955056
40 HDC 0.788732 0.955556
41 YXS 0.788321 0.886598
42 YXR 0.788321 0.886598
43 MC4 0.788321 0.924731
44 1CZ 0.785714 0.988636
45 0T1 0.784615 0.954545
46 COA 0.784615 0.977012
47 DCA 0.782946 0.932584
48 IRC 0.782609 0.988506
49 1GZ 0.782609 0.966292
50 BYC 0.782609 0.977273
51 2KQ 0.782609 0.977528
52 COW 0.782609 0.966292
53 KFV 0.782609 0.895833
54 FCX 0.781955 0.944444
55 30N 0.780303 0.894737
56 AMX 0.780303 0.965517
57 BCA 0.776978 0.966292
58 2CP 0.775362 0.966292
59 A1S 0.773723 0.955056
60 COF 0.769784 0.934066
61 ETB 0.769231 0.9
62 FAM 0.768657 0.933333
63 MCD 0.764706 0.955056
64 HAX 0.762963 0.933333
65 2NE 0.760563 0.955556
66 CIC 0.760563 0.977273
67 CAJ 0.753623 0.955056
68 CA6 0.751825 0.867347
69 4CA 0.751773 0.944444
70 MRS 0.746575 0.955556
71 MRR 0.746575 0.955556
72 NMX 0.746377 0.884211
73 WCA 0.744828 0.955556
74 1CV 0.744828 1
75 4KX 0.739726 0.945055
76 KGP 0.73913 0.886598
77 YZS 0.73913 0.886598
78 0ET 0.737931 0.934066
79 8Z2 0.736486 0.945055
80 4CO 0.731034 0.944444
81 0FQ 0.731034 0.955056
82 DAK 0.72973 0.945055
83 J5H 0.72973 0.977273
84 NHW 0.727891 0.934066
85 UOQ 0.727891 0.934066
86 NHM 0.727891 0.934066
87 01A 0.726027 0.913979
88 CCQ 0.724138 0.934783
89 KGJ 0.723404 0.875
90 CA8 0.72028 0.886598
91 SO5 0.71831 0.896907
92 YE1 0.71831 0.94382
93 LCV 0.71831 0.896907
94 NHQ 0.715232 0.965909
95 UCA 0.71519 0.955556
96 S0N 0.712329 0.955056
97 HFQ 0.711409 0.934066
98 KGA 0.708333 0.885417
99 1HA 0.705882 0.955556
100 01K 0.701299 0.955056
101 F8G 0.696774 0.935484
102 COT 0.685897 0.955056
103 7L1 0.685714 0.966292
104 CA3 0.677215 0.955056
105 CA5 0.666667 0.913979
106 93P 0.662577 0.966292
107 CO7 0.659864 0.977273
108 PLM COA 0.657895 0.923077
109 COA PLM 0.657895 0.923077
110 93M 0.652695 0.966292
111 COD 0.637681 0.965517
112 N9V 0.633987 0.944444
113 HMG 0.612903 0.965909
114 5TW 0.606742 0.914894
115 4BN 0.606742 0.914894
116 OXT 0.595506 0.914894
117 JBT 0.590164 0.915789
118 COA FLC 0.585034 0.943182
119 BSJ 0.566667 0.945055
120 191 0.544304 0.867347
121 ASP ASP ASP ILE CMC NH2 0.54023 0.933333
122 PAP 0.527559 0.793103
123 RFC 0.505882 0.955556
124 SFC 0.505882 0.955556
125 PPS 0.492424 0.736842
126 ACE SER ASP ALY THR NH2 COA 0.489474 0.933333
127 A3P 0.480315 0.781609
128 0WD 0.467532 0.771739
129 PTJ 0.4375 0.873563
130 3AM 0.421875 0.770115
131 WAQ 0.42069 0.862069
132 PAJ 0.41958 0.885057
133 PUA 0.417178 0.802198
134 A22 0.415493 0.795455
135 A2D 0.409091 0.784091
136 HQG 0.408451 0.816092
137 3OD 0.408163 0.827586
138 8LE 0.407143 0.850575
139 9BG 0.40625 0.771739
140 SAP 0.405797 0.808989
141 AGS 0.405797 0.808989
142 ATR 0.405797 0.781609
143 NA7 0.40411 0.83908
144 YLB 0.401274 0.909091
145 YLP 0.4 0.88764
146 ADP 0.4 0.804598
147 48N 0.4 0.811111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MPI; Ligand: GRA; 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: 3mpi.bio2) has 88 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3MPI; Ligand: GRA; 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: 3mpi.bio2) has 88 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3MPI; 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: 3) in the query (biounit: 3mpi.bio2) has 71 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3MPI; 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: 3mpi.bio2) has 71 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3MPI; Ligand: GRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3mpi.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3MPI; Ligand: GRA; 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: 3mpi.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3MPI; 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: 7) in the query (biounit: 3mpi.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3MPI; 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: 8) in the query (biounit: 3mpi.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3MPI; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 9) in the query (biounit: 3mpi.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 48.0874
Pocket No.: 10; Query (leader) PDB : 3MPI; 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: 10) in the query (biounit: 3mpi.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3MPI; Ligand: GRA; Similar sites found with APoc: 1
This union binding pocket(no: 11) in the query (biounit: 3mpi.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 48.0874
Pocket No.: 12; Query (leader) PDB : 3MPI; Ligand: GRA; 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: 3mpi.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3MPI; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 13) in the query (biounit: 3mpi.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 48.0874
Pocket No.: 14; Query (leader) PDB : 3MPI; 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: 14) in the query (biounit: 3mpi.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3MPI; Ligand: GRA; Similar sites found with APoc: 1
This union binding pocket(no: 15) in the query (biounit: 3mpi.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2J FAD 48.0874
Pocket No.: 16; Query (leader) PDB : 3MPI; Ligand: GRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3mpi.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
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