Receptor
PDB id Resolution Class Description Source Keywords
4JDR 2.5 Å EC: 1.8.1.4 DIHYDROLIPOAMIDE DEHYDROGENASE OF PYRUVATE DEHYDROGENASE FRO ESCHERICHIA COLI ESCHERICHIA COLI LIPOAMIDE DEHYDROGENASE (E3); PYRUVATE DEHYDROGENASE OXIDOR
Ref.: INSIGHT TO THE INTERACTION OF THE DIHYDROLIPOAMIDE ACETYLTRANSFERASE (E2) CORE WITH THE PERIPHERAL COM IN THE ESCHERICHIA COLI PYRUVATE DEHYDROGENASE COMP MULTIFACETED STRUCTURAL APPROACHES. J.BIOL.CHEM. V. 288 15402 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:503;
A:505;
A:504;
A:507;
A:506;
B:504;
A:508;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
MES A:503;
B:502;
A:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
FAD A:501;
B:501;
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
4JDR 2.5 Å EC: 1.8.1.4 DIHYDROLIPOAMIDE DEHYDROGENASE OF PYRUVATE DEHYDROGENASE FRO ESCHERICHIA COLI ESCHERICHIA COLI LIPOAMIDE DEHYDROGENASE (E3); PYRUVATE DEHYDROGENASE OXIDOR
Ref.: INSIGHT TO THE INTERACTION OF THE DIHYDROLIPOAMIDE ACETYLTRANSFERASE (E2) CORE WITH THE PERIPHERAL COM IN THE ESCHERICHIA COLI PYRUVATE DEHYDROGENASE COMP MULTIFACETED STRUCTURAL APPROACHES. J.BIOL.CHEM. V. 288 15402 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4JDR - 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 8 families.
1 4JDR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4M52 Ki = 140 nM M52 C15 H17 Br N4 O4 S C[N@@](CC(....
2 1ZK7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1ZX9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4JDR - 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JDR; Ligand: FAD; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 4jdr.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 6FP4 FAD 40.7173
2 3QFA FAD 41.8112
3 3QFA FAD 41.8112
4 4J56 FAD 42.616
5 4J56 FAD 42.616
6 4J56 FAD 42.616
7 4J56 FAD 42.616
8 1MO9 FAD 42.827
9 1MO9 KPC 42.827
10 1MO9 KPC 42.827
11 1MO9 FAD 42.827
12 1FEC FAD 44.0928
13 1FEC FAD 44.0928
14 2NVK FAD 44.5148
15 1BZL GCG 45.5696
16 1BZL FAD 45.5696
17 1BZL FAD 45.5696
18 6OEZ M9J 45.9916
19 6OEZ FAD 45.9916
20 6OEZ M9J 45.9916
21 6OEZ FAD 45.9916
22 2RAB NAD 46.6523
23 2RAB FAD 46.6523
24 2RAB FAD 46.6523
25 2RAB NAD 46.6523
26 3SQP FAD 46.8619
27 3SQP FAD 46.8619
28 1GET FAD 47.1111
29 1GET NAP 47.1111
30 1GET FAD 47.1111
31 1GET NAP 47.1111
32 2HQM FAD 48.3122
33 2HQM FAD 48.3122
Pocket No.: 2; Query (leader) PDB : 4JDR; Ligand: FAD; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 4jdr.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6FP4 FAD 40.7173
2 3QFA FAD 41.8112
3 3QFA FAD 41.8112
4 4J56 FAD 42.616
5 4J56 FAD 42.616
6 4J56 FAD 42.616
7 4J56 FAD 42.616
8 1MO9 FAD 42.827
9 1MO9 KPC 42.827
10 1MO9 KPC 42.827
11 1MO9 FAD 42.827
12 1FEC FAD 44.0928
13 1FEC FAD 44.0928
14 2NVK FAD 44.5148
15 1BZL GCG 45.5696
16 1BZL FAD 45.5696
17 1BZL FAD 45.5696
18 6OEZ M9J 45.9916
19 6OEZ FAD 45.9916
20 6OEZ M9J 45.9916
21 6OEZ FAD 45.9916
22 2RAB NAD 46.6523
23 2RAB FAD 46.6523
24 2RAB FAD 46.6523
25 2RAB NAD 46.6523
26 3SQP FAD 46.8619
27 3SQP FAD 46.8619
28 1GET FAD 47.1111
29 1GET NAP 47.1111
30 1GET FAD 47.1111
31 1GET NAP 47.1111
32 2HQM FAD 48.3122
33 2HQM FAD 48.3122
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