Receptor
PDB id Resolution Class Description Source Keywords
6FP4 2.5 Å EC: 1.6.4.5 THIOREDOXIN GLUTATHIONE REDUCTASE FROM SCHISTOSOMA MANSONI I WITH 1,8-NAPHTHYRIDINE-2-CARBOXYLIC ACID SCHISTOSOMA MANSONI FRAGMENT ALLOSTERIC POCKET SCHISTOSOMIASIS FAD/NAD LINKEDREDUCTASE FLAVOPROTEIN
Ref.: FRAGMENT-BASED DISCOVERY OF A REGULATORY SITE IN TH GLUTATHIONE REDUCTASE ACTING AS "DOORSTOP" FOR NADP ACS CHEM. BIOL. V. 13 2190 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E1T A:604;
Valid;
none;
ic50 = 1.1 mM
174.156 C9 H6 N2 O2 c1cc2...
PGE A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
FAD A:601;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
250 A:606;
Invalid;
none;
submit data
268.331 C9 H20 N2 O5 S C1CN(...
NA A:605;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FP4 2.5 Å EC: 1.6.4.5 THIOREDOXIN GLUTATHIONE REDUCTASE FROM SCHISTOSOMA MANSONI I WITH 1,8-NAPHTHYRIDINE-2-CARBOXYLIC ACID SCHISTOSOMA MANSONI FRAGMENT ALLOSTERIC POCKET SCHISTOSOMIASIS FAD/NAD LINKEDREDUCTASE FLAVOPROTEIN
Ref.: FRAGMENT-BASED DISCOVERY OF A REGULATORY SITE IN TH GLUTATHIONE REDUCTASE ACTING AS "DOORSTOP" FOR NADP ACS CHEM. BIOL. V. 13 2190 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
3 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 6FP4 ic50 = 1.1 mM E1T C9 H6 N2 O2 c1cc2ccc(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
3 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 6FP4 ic50 = 1.1 mM E1T C9 H6 N2 O2 c1cc2ccc(n....
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 3SQP ic50 = 7 uM 3J8 C13 H10 N2 O CN1c2ccccc....
2 4GR1 - RGS C20 H32 N6 O12 S2 C(CNC(=O)[....
3 1K4Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1DNC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3GRT - TS2 C27 H47 N9 O10 S2 C1CCNC(=O)....
6 2NVK - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 6OEY Ki = 2.1 uM M9S C26 H34 N4 S c1cc2c(ccn....
8 6OEX Ki = 1.5 uM M9Y C33 H42 F3 N5 S c1cc2c(ccn....
9 1BZL - GCG C27 H49 N9 O10 S2 C(CCNC(=O)....
10 2X8G - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 6FMZ - DVQ C8 H18 N2 O2 C1CN(CCN1C....
12 6FMU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 2V6O - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 2X99 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 6FTC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 2X8H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 6FP4 ic50 = 1.1 mM E1T C9 H6 N2 O2 c1cc2ccc(n....
18 1FEB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E1T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E1T 1 1
Ligand no: 2; 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 : 6FP4; Ligand: FAD; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 6fp4.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZK7 FAD 38.9722
2 4JDR FAD 40.7173
3 4JDR FAD 40.7173
4 1LVL FAD 43.0131
5 6I4R FAD 44.7581
6 6I4R FAD 44.7581
7 3RNM FAD 44.8485
8 3RNM FAD 44.8485
9 3RNM FAD 44.8485
10 3RNM FAD 44.8485
11 2A8X FAD 45.2586
12 2A8X FAD 45.2586
13 5U8U FAD 45.5301
14 5U8U FAD 45.5301
15 5U8U FAD 45.5301
16 5U8U FAD 45.5301
17 4M52 FAD 45.7082
18 4M52 FAD 45.7082
19 4M52 M52 45.7082
20 4M52 FAD 45.7082
21 4M52 M52 45.7082
22 4M52 FAD 45.7082
23 1V59 FAD 46.4435
24 1V59 FAD 46.4435
25 2F5Z FAD 46.8354
26 2F5Z FAD 46.8354
27 2F5Z FAD 46.8354
28 2F5Z FAD 46.8354
29 2F5Z FAD 46.8354
30 2F5Z FAD 46.8354
31 2F5Z FAD 46.8354
32 2F5Z FAD 46.8354
33 2F5Z FAD 46.8354
34 2F5Z FAD 46.8354
35 3LAD FAD 48.1092
36 3LAD FAD 48.1092
Pocket No.: 2; Query (leader) PDB : 6FP4; 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: 2) in the query (biounit: 6fp4.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6FP4; Ligand: E1T; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 6fp4.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 2F5Z FAD 46.8354
2 2F5Z FAD 46.8354
3 2F5Z FAD 46.8354
4 2F5Z FAD 46.8354
5 3LAD FAD 48.1092
6 3LAD FAD 48.1092
Pocket No.: 4; Query (leader) PDB : 6FP4; Ligand: E1T; 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: 6fp4.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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