Receptor
PDB id Resolution Class Description Source Keywords
4YSX 2.25 Å EC: 1.3.5.1 CRYSTAL STRUCTURE OF MITOCHONDRIAL RHODOQUINOL-FUMARATE REDU ASCARIS SUUM WITH THE SPECIFIC INHIBITOR NN23 ASCARIS SUUM RHODOQUINOL-FUMARATE REDUCTASE COMPLEX II OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MOLECULAR DESIGN OF FL DERIVATIVES TARGETED FOR FUMARATE RESPIRATION OF PA MITOCHONDRIA INT J MOL SCI V. 16 15287 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3S F:303;
B:303;
Part of Protein;
Part of Protein;
none;
none;
submit data
295.795 Fe3 S4 S1[Fe...
SF4 B:302;
F:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
E23 B:304;
G:202;
Valid;
Valid;
none;
none;
ic50 = 0.0055 uM
335.363 C19 H20 F3 N O CC(C)...
EPH D:201;
H:201;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
709.933 C39 H68 N O8 P CCCC=...
MLI E:701;
A:701;
Valid;
Valid;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
FES F:301;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
HEM C:201;
G:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
FAD A:702;
E:702;
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
4YSX 2.25 Å EC: 1.3.5.1 CRYSTAL STRUCTURE OF MITOCHONDRIAL RHODOQUINOL-FUMARATE REDU ASCARIS SUUM WITH THE SPECIFIC INHIBITOR NN23 ASCARIS SUUM RHODOQUINOL-FUMARATE REDUCTASE COMPLEX II OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MOLECULAR DESIGN OF FL DERIVATIVES TARGETED FOR FUMARATE RESPIRATION OF PA MITOCHONDRIA INT J MOL SCI V. 16 15287 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4YSX ic50 = 0.0055 uM E23 C19 H20 F3 N O CC(C)(C)c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4YSX ic50 = 0.0055 uM E23 C19 H20 F3 N O CC(C)(C)c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4YSX ic50 = 0.0055 uM E23 C19 H20 F3 N O CC(C)(C)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E23; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E23 1 1
Ligand no: 2; Ligand: EPH; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 EPH 1 1
2 GP7 0.847059 1
3 L9Q 0.752941 1
4 LOP 0.752941 1
5 6OU 0.752941 1
6 PEK 0.741573 1
7 ZPE 0.715909 1
8 PSC 0.673684 0.79661
9 8PE 0.647059 0.980769
10 PEV 0.647059 0.980769
11 PTY 0.647059 0.980769
12 PEH 0.647059 0.980769
13 PEF 0.647059 0.980769
14 9PE 0.639535 0.980769
15 PCW 0.634409 0.79661
16 P50 0.610526 0.924528
17 D3D 0.595745 0.830189
18 PGW 0.595745 0.830189
19 PGV 0.589474 0.830189
20 DR9 0.589474 0.830189
21 P6L 0.583333 0.830189
22 DLP 0.58 0.728814
23 OZ2 0.57732 0.830189
24 D21 0.566667 0.792453
25 T7X 0.563107 0.711864
26 B7N 0.555556 0.711864
27 PLD 0.537634 0.779661
28 HGX 0.537634 0.779661
29 PC7 0.537634 0.779661
30 HGP 0.537634 0.779661
31 6PL 0.537634 0.779661
32 LIO 0.537634 0.779661
33 PEE 0.532609 0.962264
34 POV 0.53 0.728814
35 L9R 0.53 0.728814
36 PIE 0.519608 0.666667
37 XP5 0.516129 0.779661
38 CD4 0.51087 0.807692
39 P5S 0.505263 0.888889
40 P3A 0.504854 0.796296
41 LHG 0.5 0.811321
42 PGT 0.5 0.811321
43 PCK 0.480769 0.741935
44 CN3 0.47 0.807692
45 6PH 0.466667 0.773585
46 LPP 0.466667 0.773585
47 3PH 0.466667 0.773585
48 F57 0.466667 0.773585
49 7PH 0.466667 0.773585
50 PII 0.464646 0.694915
51 3PE 0.463918 0.867925
52 PSF 0.463158 0.888889
53 PX8 0.461538 0.754717
54 7P9 0.461538 0.773585
55 PX2 0.461538 0.754717
56 44G 0.457447 0.811321
57 PIZ 0.451923 0.694915
58 42H 0.45098 0.830508
59 CN6 0.45 0.807692
60 PGK 0.447619 0.767857
61 PD7 0.444444 0.773585
62 CDL 0.443299 0.735849
63 IP9 0.442308 0.694915
64 MC3 0.44 0.711864
65 PC1 0.44 0.711864
66 PCF 0.44 0.711864
67 DGG 0.435185 0.767857
68 PIF 0.427184 0.683333
69 S12 0.427184 0.888889
70 M7U 0.424242 0.773585
71 44E 0.422222 0.773585
72 8ND 0.419355 0.716981
73 PDK 0.418803 0.819672
74 NKP 0.416667 0.792453
75 52N 0.415094 0.683333
76 PIO 0.415094 0.683333
77 AGA 0.401961 0.777778
Ligand no: 3; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Ligand no: 4; Ligand: FAD; Similar ligands found: 128
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 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 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 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YSX; Ligand: E23; 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: 4ysx.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YSX; Ligand: FAD; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 4ysx.bio2) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZYN FAD 28.0255
2 1QO8 FAD 32.1555
3 1D4D FAD 33.3916
4 1KNR FAD 49.6296
Pocket No.: 3; Query (leader) PDB : 4YSX; Ligand: MLI; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 4ysx.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1D4D SIN 33.3916
2 1Q9I FAD 34.8511
3 1Q9I TEO 34.8511
Pocket No.: 4; Query (leader) PDB : 4YSX; Ligand: EPH; 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: 4ysx.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4YSX; Ligand: MLI; 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: 4ysx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4YSX; Ligand: EPH; 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: 4ysx.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4YSX; 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: 4ysx.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4YSX; Ligand: E23; 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: 4ysx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback