Receptor
PDB id Resolution Class Description Source Keywords
1AOG 2.3 Å EC: 1.6.4.8 TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE (OXIDIZED FORM) TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE FAD DEPENDENT DISULPHIDE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI AT 2.3 A RESOLUTION. PROTEIN SCI. V. 5 52 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:492;
B:492;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MAE A:500;
A:501;
Valid;
Valid;
none;
none;
submit data
116.072 C4 H4 O4 C(=C/...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BZL 2.4 Å EC: 1.6.4.8 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-B ASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS TRYPANOSOMA CRUZI OXIDOREDUCTASE TRYPANOTHIONE REDUCTASE FAD DEPENDENT DISULPHIDE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS. STRUCTURE FOLD.DES. V. 7 81 1999
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AOG - MAE C4 H4 O4 C(=C/C(=O)....
2 1BZL - GCG C27 H49 N9 O10 S2 C(CCNC(=O)....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NEV Ki = 12 uM 2JR C21 H25 N3 S c1cc2c(cc[....
2 2WPE ic50 = 0.86 uM WPE C22 H20 Cl N3 O2 CC1=Nc2ccc....
3 2WOW - GCG C27 H49 N9 O10 S2 C(CCNC(=O)....
4 2WOV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 2WPF ic50 = 0.23 uM WPF C21 H26 Cl N3 Cc1ccc(cc1....
6 2WP6 ic50 = 0.93 uM WP6 C22 H19 Cl N2 CC1=Nc2ccc....
7 2WOI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 2WPC ic50 = 0.42 uM WP7 C26 H27 Cl N4 O2 CC1=Nc2ccc....
9 2WBA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1AOG - MAE C4 H4 O4 C(=C/C(=O)....
11 1BZL - GCG C27 H49 N9 O10 S2 C(CCNC(=O)....
12 1FEC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1FEA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 2TPR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1FEB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1GES - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1GET - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1GER - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 3DJJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 3GRS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1GRA - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3DK9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1XAN - HXP C16 H14 O5 c1cc2c(cc1....
10 3DK4 - GSH GSH n/a n/a
11 2GH5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1BWC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1GRT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1GRB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 3DK8 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 4NEV Ki = 12 uM 2JR C21 H25 N3 S c1cc2c(cc[....
18 2WPE ic50 = 0.86 uM WPE C22 H20 Cl N3 O2 CC1=Nc2ccc....
19 2WOW - GCG C27 H49 N9 O10 S2 C(CCNC(=O)....
20 2WOV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 2WPF ic50 = 0.23 uM WPF C21 H26 Cl N3 Cc1ccc(cc1....
22 2WP6 ic50 = 0.93 uM WP6 C22 H19 Cl N2 CC1=Nc2ccc....
23 2WOI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 2WPC ic50 = 0.42 uM WP7 C26 H27 Cl N4 O2 CC1=Nc2ccc....
25 2WBA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
26 1AOG - MAE C4 H4 O4 C(=C/C(=O)....
27 3LAD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
28 5U8W Kd = 84 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
29 5U8V Kd = 84 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
30 2R9Z - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 2RAB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 1ZMD - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
33 2HQM - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
34 1FEC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 1FEA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
36 2TPR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: MAE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MAE 1 1
2 FUM 1 1
3 CCU 0.5625 1
4 GLV 0.5 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BZL; Ligand: FAD; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 1bzl.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5J5Z FAD 44.0329
2 3RNM FAD 44.2387
3 1ZK7 FAD 44.7537
4 2F5Z FAD 45.1477
5 1LVL FAD 45.1965
6 2A8X FAD 45.4741
7 4JDR FAD 45.5696
8 4M52 M52 45.7082
9 4M52 FAD 45.7082
10 3LAD FAD 46.2185
11 1V59 FAD 46.2343
12 5U8U FAD 46.5696
13 3QFA FAD 48.5597
14 4J56 FAD 49.5885
Pocket No.: 2; Query (leader) PDB : 1BZL; Ligand: GCG; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1bzl.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZK7 FAD 44.7537
2 2F5Z FAD 45.1477
3 4JDR FAD 45.5696
4 3LAD FAD 46.2185
5 3QFA FAD 48.5597
Pocket No.: 3; Query (leader) PDB : 1BZL; 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: 3) in the query (biounit: 1bzl.bio1) has 84 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1BZL; Ligand: GCG; 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: 1bzl.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback