Receptor
PDB id Resolution Class Description Source Keywords
1RX0 1.77 Å EC: 1.3.99.- CRYSTAL STRUCTURE OF ISOBUTYRYL-COA DEHYDROGENASE COMPLEXED WITH SUBSTRATE/LIGAND. HOMO SAPIENS FLAVOPROTEIN DEHYDROGENASE COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURES OF ISOBUTYRYL-COA DEHYDROGENASE AND ENZYME-PRODUCT COMPLEX: COMPARISON WITH ISOVALERYL- AND 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 WITH SUBSTRATE/LIGAND. HOMO SAPIENS FLAVOPROTEIN DEHYDROGENASE COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURES OF ISOBUTYRYL-COA DEHYDROGENASE AND ENZYME-PRODUCT COMPLEX: COMPARISON WITH ISOVALERYL- AND 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 4 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 4 families.
1 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (18)
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 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2MC; Similar ligands found: 157
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 COS 0.861789 0.913979
6 CAO 0.861789 0.904255
7 BCO 0.851562 0.934783
8 MLC 0.851562 0.934783
9 1VU 0.850394 0.945652
10 CO6 0.850394 0.956044
11 CAA 0.844961 0.945055
12 SOP 0.84252 0.934783
13 MC4 0.838462 0.967742
14 1HE 0.837209 0.914894
15 IVC 0.837209 0.945055
16 3HC 0.837209 0.945055
17 FYN 0.834646 0.934066
18 MCA 0.830769 0.945652
19 COO 0.830769 0.956044
20 COK 0.828125 0.913979
21 SCA 0.824427 0.934783
22 0T1 0.822581 0.913043
23 COA 0.822581 0.934066
24 CMC 0.821705 0.913979
25 DCA 0.821138 0.913043
26 COW 0.818182 0.924731
27 HGG 0.818182 0.934783
28 IRC 0.818182 0.945055
29 BYC 0.818182 0.934783
30 1GZ 0.818182 0.945652
31 30N 0.81746 0.858586
32 BCA 0.81203 0.924731
33 FAQ 0.81203 0.934783
34 A1S 0.80916 0.913979
35 ETB 0.806452 0.88172
36 HXC 0.80597 0.935484
37 GRA 0.80597 0.934783
38 AMX 0.80315 0.923077
39 TGC 0.8 0.924731
40 2CP 0.796992 0.924731
41 CMX 0.796875 0.913043
42 SCO 0.796875 0.913043
43 1CZ 0.794118 0.924731
44 CO8 0.794118 0.935484
45 2NE 0.794118 0.914894
46 2KQ 0.791045 0.935484
47 COF 0.791045 0.894737
48 3CP 0.791045 0.913979
49 FAM 0.790698 0.893617
50 FCX 0.790698 0.884211
51 CS8 0.789855 0.925532
52 5F9 0.788321 0.935484
53 UCC 0.788321 0.935484
54 DCC 0.788321 0.935484
55 ST9 0.788321 0.935484
56 MFK 0.788321 0.935484
57 MYA 0.788321 0.935484
58 4CA 0.785185 0.904255
59 HAX 0.784615 0.893617
60 WCA 0.776978 0.935484
61 SCD 0.774436 0.913043
62 MCD 0.772727 0.913979
63 CA6 0.772727 0.851485
64 4KX 0.771429 0.967391
65 HDC 0.771429 0.935484
66 CIC 0.768116 0.913979
67 NMX 0.766917 0.848485
68 MRS 0.765957 0.935484
69 MRR 0.765957 0.935484
70 0FQ 0.76259 0.913979
71 4CO 0.76259 0.904255
72 CAJ 0.761194 0.913979
73 YNC 0.760563 0.945652
74 DAK 0.760563 0.925532
75 NHM 0.758865 0.914894
76 UOQ 0.758865 0.914894
77 NHW 0.758865 0.914894
78 0ET 0.757143 0.914894
79 01A 0.757143 0.876289
80 8Z2 0.755245 0.946237
81 1CV 0.751773 0.934783
82 YE1 0.75 0.903226
83 HFQ 0.741259 0.894737
84 CA8 0.73913 0.851485
85 1HA 0.734694 0.914894
86 NHQ 0.721088 0.923913
87 CCQ 0.71831 0.915789
88 S0N 0.71831 0.893617
89 01K 0.718121 0.934783
90 CA3 0.703947 0.913979
91 COT 0.701987 0.913979
92 CO7 0.687943 0.956044
93 UCA 0.687898 0.935484
94 COD 0.679389 0.923077
95 93P 0.677215 0.904255
96 CA5 0.670886 0.876289
97 93M 0.646341 0.904255
98 5TW 0.637427 0.957447
99 4BN 0.637427 0.957447
100 OXT 0.616279 0.896907
101 HMG 0.615894 0.903226
102 JBT 0.610169 0.878788
103 COA MYR 0.597403 0.904255
104 COA PLM 0.597403 0.904255
105 PLM COA 0.597403 0.904255
106 BSJ 0.577143 0.885417
107 PAP 0.553719 0.758242
108 191 0.515924 0.888889
109 PPS 0.515873 0.707071
110 RFC 0.515152 0.935484
111 SFC 0.515152 0.935484
112 A3P 0.504132 0.747253
113 ACE SER ASP ALY THR NH2 COA 0.492063 0.893617
114 0WD 0.486486 0.795699
115 PTJ 0.456522 0.815217
116 3OD 0.446043 0.771739
117 A22 0.444444 0.76087
118 3AM 0.442623 0.736264
119 A2D 0.44 0.75
120 PAJ 0.437956 0.826087
121 SAP 0.435115 0.774194
122 AGS 0.435115 0.774194
123 PUA 0.433121 0.787234
124 OAD 0.431655 0.771739
125 ADP 0.429688 0.769231
126 ATR 0.424242 0.747253
127 BA3 0.421875 0.75
128 ATP 0.419847 0.769231
129 AP5 0.418605 0.75
130 B4P 0.418605 0.75
131 ADQ 0.417266 0.752688
132 APR 0.416667 0.75
133 AQP 0.416667 0.769231
134 5FA 0.416667 0.769231
135 AR6 0.416667 0.75
136 48N 0.416107 0.776596
137 A2R 0.416058 0.76087
138 AN2 0.415385 0.76087
139 M33 0.412214 0.76087
140 NA7 0.411348 0.802198
141 SRP 0.408759 0.782609
142 YLB 0.407895 0.849462
143 ANP 0.407407 0.752688
144 YLP 0.406667 0.849462
145 2A5 0.406015 0.791209
146 FYA 0.405594 0.76087
147 TXA 0.405594 0.763441
148 ME8 0.405594 0.789474
149 5AL 0.404412 0.76087
150 NJP 0.403846 0.755319
151 AD9 0.402985 0.752688
152 25L 0.402778 0.76087
153 CA0 0.401515 0.752688
154 ATF 0.40146 0.744681
155 LAQ 0.4 0.789474
156 OOB 0.4 0.741935
157 8QN 0.4 0.76087
Ligand no: 2; Ligand: FAD; Similar ligands found: 119
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 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
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 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1rx0.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y7P SAL 0.0317 0.41377 1.83486
2 3ISN EDM 0.03474 0.40071 2.03562
3 1YOE RIB 0.03034 0.41078 2.17391
4 2WPW ACO 0.02425 0.40174 2.94985
5 5N9X THR 0.008141 0.44308 3.05344
6 4UP4 NDG 0.03546 0.41125 3.05344
7 3IB1 IMN 0.04279 0.40663 3.47826
8 2AWN ADP 0.03304 0.40419 3.56234
9 4BI7 PGA 0.04701 0.40063 3.89105
10 2D4V FLC 0.0377 0.40576 4.07125
11 3P7G MAN 0.04258 0.40843 4.10959
12 4YKI GLY 0.02404 0.42213 4.29688
13 3ITJ CIT 0.04566 0.40235 4.43787
14 1NSA BEN 0.02861 0.40351 4.58015
15 1POT SPD 0.0392 0.40915 4.61538
16 4GKY MAN 0.01406 0.43647 4.98084
17 1V2A GTS 0.04922 0.4037 5.2381
18 5NBW 8SK 0.03383 0.4011 5.40541
19 1U8V FAD 0.0000005862 0.5356 5.59796
20 5CPR 539 0.03971 0.40456 8.58209
21 1TVP CBI 0.04037 0.40717 9.21502
22 4YEF 4CQ 0.01904 0.43098 10.1124
23 5HZX 2GE 0.01619 0.42113 11.9318
24 4PPF FLC 0.01882 0.42296 12.2857
25 3MKH FAD 0.000002412 0.50403 28.7532
26 2DDH HXD 0.00007993 0.49992 30.0254
27 2DDH FAD 0.001138 0.41546 30.0254
28 3DJL FAD 0.000005046 0.48625 30.5344
29 5MR6 FAD 0.006074 0.41388 32.57
30 1W07 FAD 0.0000000002437 0.63607 35.369
31 2C0U FAD NBT 0.000008993 0.49327 36.1323
32 3D9F FAD 0.000002094 0.44358 37.4046
33 3D9F N6C 0.000002094 0.44358 37.4046
34 4X28 FDA 0.00000000001895 0.71399 37.659
35 4KCF FMN 0.0006961 0.47568 39.1857
36 1R2J FAD 0.000000000134 0.79662 42.3497
Pocket No.: 2; Query (leader) PDB : 1RX0; Ligand: 2MC; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 1rx0.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01068 0.44591 1.70068
2 4IA6 EIC 0.004392 0.45352 1.78117
3 3SQP 3J8 0.04445 0.40167 1.88285
4 3B99 U51 0.02556 0.40133 2.03562
5 5MUL BDP 0.03151 0.40629 2.5522
6 3G58 988 0.02586 0.40107 2.62467
7 4MRP GSH 0.03116 0.40085 2.79898
8 5UGW GSH 0.0008042 0.49336 2.85714
9 1YC4 43P 0.02001 0.40292 3.0303
10 1TV5 N8E 0.0252 0.40963 3.05344
11 1M2Z BOG 0.003426 0.47384 3.11284
12 4V3I ASP LEU THR ARG PRO 0.04536 0.40128 3.11284
13 2GBB CIT 0.03374 0.40291 3.20513
14 5V3Y 5V8 0.01438 0.41384 3.4965
15 1SBR VIB 0.006041 0.44223 3.5
16 3TDC 0EU 0.007361 0.43493 3.56234
17 1I0B PEL 0.003546 0.4358 3.61446
18 3TL1 JRO 0.03056 0.40519 3.77358
19 5CX6 CDP 0.02028 0.41752 3.81679
20 4OAS 2SW 0.01227 0.40953 4.16667
21 5D4V YGP 0.04408 0.40198 4.85075
22 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.02724 0.40928 5.21739
23 4LWU 20U 0.008096 0.41812 5.88235
24 3CHT 4NB 0.003954 0.45072 5.95238
25 2PX6 DH9 0.009935 0.41023 6.01266
26 2Q4X HMH 0.03632 0.40446 6.33484
27 2F2G HMH 0.03311 0.40441 6.33484
28 1XVB 3BR 0.007596 0.42767 7.05882
29 4ZGM 32M 0.0309 0.41507 7.37705
30 4MGA 27L 0.0235 0.41353 8.23529
31 4TV1 36M 0.01157 0.42744 8.36653
32 4YSX E23 0.02984 0.40574 8.97436
33 4JZX 476 0.006914 0.41755 9.11602
34 1NF8 BOG 0.01478 0.4322 9.17874
35 4F4S EFO 0.0267 0.40829 9.21053
36 5OCA 9QZ 0.002805 0.47418 9.2437
37 5V4R MGT 0.04269 0.40843 9.25926
38 3KO0 TFP 0.02786 0.40628 9.90099
39 3FAL REA 0.01996 0.40672 9.91736
40 2WCU FUC 0.009391 0.43463 10.0671
41 5TVI MYR 0.02339 0.41323 10.8696
42 2VWA PTY 0.0144 0.43319 10.8911
43 3O01 DXC 0.001268 0.49983 11.039
44 5LX9 OLB 0.007779 0.41894 11.2676
45 2CB8 MYA 0.01037 0.43293 16.092
46 2WOR 2AN 0.002746 0.46657 17
47 5CHR 4NC 0.03356 0.40255 17.5182
48 2XN5 FUN 0.004037 0.44134 20
49 1R2J FAD 0.00177 0.445 42.3497
Pocket No.: 3; Query (leader) PDB : 1RX0; Ligand: 2MC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1rx0.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1rx0.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RX0; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1rx0.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback