Receptor
PDB id Resolution Class Description Source Keywords
2R0N 2.3 Å EC: 1.3.99.7 THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE I NTERMEDIATE HOMO SAPIENS GLUTARYL-COA DEHYDROGENASE FLAVOPROTEIN ISOMERASE ALTERNATIVE SPLICING DISEASE MUTATION FAD MITOCHONDRIONOXIDOREDUCTASE POLYMORPHISM TRANSIT PEPTIDE
Ref.: THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE INTERMEDIATE. BIOCHEMISTRY V. 46 14468 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:400;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
TGC A:500;
Valid;
none;
submit data
899.672 C25 H40 N7 O19 P3 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R0N 2.3 Å EC: 1.3.99.7 THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE I NTERMEDIATE HOMO SAPIENS GLUTARYL-COA DEHYDROGENASE FLAVOPROTEIN ISOMERASE ALTERNATIVE SPLICING DISEASE MUTATION FAD MITOCHONDRIONOXIDOREDUCTASE POLYMORPHISM TRANSIT PEPTIDE
Ref.: THE EFFECT OF A GLU370ASP MUTATION IN GLUTARYL-COA DEHYDROGENASE ON PROTON TRANSFER TO THE DIENOLATE INTERMEDIATE. BIOCHEMISTRY V. 46 14468 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
4 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
5 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
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: 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
Ligand no: 2; Ligand: TGC; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 TGC 1 1
2 MLC 0.862595 0.988636
3 CMC 0.861538 0.988636
4 CS8 0.854015 0.956044
5 SCA 0.849624 0.988636
6 1VU 0.847328 0.955556
7 GRA 0.844444 0.988636
8 HGG 0.843284 0.988636
9 3HC 0.834586 0.977273
10 1HE 0.834586 0.966667
11 IVC 0.834586 0.977273
12 BCO 0.834586 0.966292
13 ACO 0.830769 0.955556
14 CAA 0.828358 0.977273
15 OXK 0.825758 0.988636
16 3KK 0.818182 0.966292
17 CAO 0.815385 0.934066
18 COS 0.815385 0.944444
19 SOP 0.81203 0.966292
20 FAQ 0.810219 0.966292
21 CO6 0.80597 0.966292
22 HXC 0.804348 0.945055
23 MCA 0.801471 0.977528
24 2MC 0.8 0.924731
25 1CZ 0.792857 0.977528
26 CO8 0.792857 0.945055
27 0T1 0.792308 0.94382
28 FYN 0.791045 0.965909
29 2KQ 0.789855 0.966667
30 3CP 0.789855 0.988636
31 COO 0.788321 0.966292
32 UCC 0.787234 0.945055
33 ST9 0.787234 0.945055
34 MFK 0.787234 0.945055
35 MYA 0.787234 0.945055
36 5F9 0.787234 0.945055
37 DCC 0.787234 0.945055
38 COK 0.785185 0.944444
39 YXS 0.782609 0.877551
40 2CP 0.782609 0.977528
41 MC4 0.782609 0.914894
42 YXR 0.782609 0.877551
43 SCO 0.781955 0.965909
44 CMX 0.781955 0.965909
45 A1S 0.781022 0.966292
46 CIC 0.780142 0.988636
47 COA 0.778626 0.965909
48 KFV 0.776978 0.886598
49 1GZ 0.776978 0.955556
50 COF 0.776978 0.945055
51 COW 0.776978 0.955556
52 IRC 0.776978 0.977273
53 BYC 0.776978 0.966292
54 DCA 0.776923 0.922222
55 30N 0.774436 0.885417
56 BCA 0.771429 0.955556
57 HDC 0.770833 0.945055
58 2NE 0.767606 0.945055
59 ETB 0.763359 0.89011
60 FCX 0.762963 0.934066
61 4CO 0.762238 0.955556
62 0FQ 0.762238 0.966292
63 AMX 0.761194 0.954545
64 SCD 0.76087 0.965909
65 YNC 0.760274 0.955556
66 MCD 0.759124 0.944444
67 4CA 0.758865 0.955556
68 01A 0.756944 0.924731
69 1CV 0.751724 0.988636
70 FAM 0.75 0.923077
71 CA6 0.746377 0.877551
72 HAX 0.744526 0.923077
73 WCA 0.739726 0.945055
74 CAJ 0.735714 0.944444
75 NHM 0.734694 0.945055
76 4KX 0.734694 0.934783
77 NHW 0.734694 0.945055
78 UOQ 0.734694 0.945055
79 YZS 0.733813 0.877551
80 KGP 0.733813 0.877551
81 0ET 0.732877 0.945055
82 MRR 0.72973 0.945055
83 HFQ 0.72973 0.945055
84 MRS 0.72973 0.945055
85 NMX 0.728571 0.875
86 DAK 0.724832 0.956044
87 J5H 0.724832 0.966292
88 NHQ 0.721854 0.977273
89 8Z2 0.72 0.934783
90 CCQ 0.719178 0.945652
91 KGJ 0.71831 0.865979
92 LCV 0.713287 0.887755
93 SO5 0.713287 0.887755
94 YE1 0.713287 0.933333
95 01K 0.707792 0.966292
96 KGA 0.703448 0.876289
97 CA8 0.703448 0.877551
98 COT 0.703226 0.966292
99 1HA 0.701299 0.945055
100 S0N 0.695946 0.944444
101 F8G 0.692308 0.925532
102 UCA 0.689441 0.945055
103 CA5 0.68323 0.924731
104 7L1 0.680851 0.955556
105 CA3 0.672956 0.966292
106 RMW 0.662577 0.945055
107 93M 0.658683 0.977528
108 93P 0.658537 0.977528
109 CO7 0.655405 0.966292
110 N9V 0.651316 0.934066
111 BUA COA 0.633333 0.933333
112 COD 0.633094 0.954545
113 6NA COA 0.612903 0.913043
114 HMG 0.608974 0.955056
115 4BN 0.603352 0.905263
116 5TW 0.603352 0.905263
117 PLM COA 0.601266 0.913043
118 DCR COA 0.601266 0.913043
119 X90 COA 0.601266 0.913043
120 MYR COA 0.601266 0.913043
121 EO3 COA 0.601266 0.913043
122 DKA COA 0.601266 0.913043
123 DAO COA 0.601266 0.913043
124 OXT 0.601124 0.905263
125 JBT 0.586957 0.90625
126 COA FLC 0.581081 0.932584
127 BSJ 0.572222 0.956044
128 ASP ASP ASP ILE NH2 CMC 0.554913 0.944444
129 PAP 0.523438 0.784091
130 MET VAL ASN ALA CMC 0.508021 0.923077
131 ACE SER ASP ALY THR NH2 COA 0.494737 0.944444
132 SFC 0.494186 0.945055
133 RFC 0.494186 0.945055
134 ACE MET LEU GLY PRO NH2 COA 0.489899 0.923077
135 PPS 0.488722 0.729167
136 A3P 0.476562 0.772727
137 0WD 0.464516 0.763441
138 5AD NJS 0.448087 0.924731
139 PTJ 0.424658 0.863636
140 3AM 0.418605 0.761364
141 PUA 0.414634 0.793478
142 UBG 0.413408 0.817204
143 A22 0.412587 0.786517
144 PAJ 0.406897 0.875
145 48N 0.406452 0.802198
146 A2D 0.406015 0.775281
147 HQG 0.405594 0.806818
148 3OD 0.405405 0.818182
149 9BG 0.403727 0.763441
150 AGS 0.402878 0.8
151 ATR 0.402878 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Ligand no: 2; Ligand: TGC; 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 : 2R0N; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2r0n.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6CXT FAD 25.7895
2 1R2J FAD 40.7104
3 3B96 FAD 43.401
Pocket No.: 2; Query (leader) PDB : 2R0N; Ligand: TGC; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2r0n.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 6CXT FAD 25.7895
2 1R2J FAD 40.7104
Pocket No.: 3; Query (leader) PDB : 2R0N; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2r0n.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6CXT FAD 25.7895
2 1R2J FAD 40.7104
3 3B96 FAD 43.401
Pocket No.: 4; Query (leader) PDB : 2R0N; 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: 2r0n.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2R0N; 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: 5) in the query (biounit: 2r0n.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2R0N; 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: 2r0n.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2R0N; Ligand: TGC; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2r0n.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 6CXT FAD 25.7895
2 1R2J FAD 40.7104
Pocket No.: 8; Query (leader) PDB : 2R0N; Ligand: TGC; 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: 2r0n.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2R0N; Ligand: TGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2r0n.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2R0N; Ligand: TGC; 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: 2r0n.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
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