Receptor
PDB id Resolution Class Description Source Keywords
5GRT 2.4 Å EC: 1.8.1.7 HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, GLUTATHIONYLS COMPLEX HOMO SAPIENS OXIDOREDUCTASE FLAVOENZYME GLUTATHIONYL SPERMIDINE
Ref.: GLUTATHIONE REDUCTASE TURNED INTO TRYPANOTHIONE RED STRUCTURAL ANALYSIS OF AN ENGINEERED CHANGE IN SUBS SPECIFICITY. BIOCHEMISTRY V. 36 6437 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:479;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
TS4 A:17;
Valid;
none;
submit data
867.092 C34 H66 N12 O10 S2 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SQP 2.21 Å EC: 1.8.1.7 STRUCTURE OF HUMAN GLUTATHIONE REDUCTASE COMPLEXED WITH PYOC AGENT WITH ANTIMALARIAL ACTIVITY HOMO SAPIENS CELLULAR REDUCTANTS GLUTATHIONE REDUCTASE PLASMODIUM FALCIPYOCYANIN ALTERNATIVE INITIATION FLAVOPROTEIN MITOCHONDROXIDOREDUCTASE PHOSPHOPROTEIN REDOX-ACTIVE CENTER TRANSIPEPTIDE OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: THE BACTERIAL REDOX SIGNALLER PYOCYANIN AS AN ANTIP AGENT: COMPARISONS WITH ITS THIOANALOG METHYLENE BL REDOX REP. V. 16 154 2011
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3DJJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 3GRS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1GRA - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1GRE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1GRG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 5GRT - TS4 C34 H66 N12 O10 S2 C(CCNCCCNC....
7 3DJG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1GRF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3DK9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 1XAN - HXP C16 H14 O5 c1cc2c(cc1....
11 3DK4 - GSH GSH n/a n/a
12 2GH5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1BWC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1GRT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1GRB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 3DK8 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 1GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3SQP ic50 = 7 uM 3J8 C13 H10 N2 O CN1c2ccccc....
19 4GR1 - RGS C20 H32 N6 O12 S2 C(CNC(=O)[....
20 1K4Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 1DNC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 3GRT - TS2 C27 H47 N9 O10 S2 C1CCNC(=O)....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3DJJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 3GRS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1GRA - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1GRE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1GRG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 5GRT - TS4 C34 H66 N12 O10 S2 C(CCNCCCNC....
7 3DJG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1GRF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3DK9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 1XAN - HXP C16 H14 O5 c1cc2c(cc1....
11 3DK4 - GSH GSH n/a n/a
12 2GH5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1BWC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1GRT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1GRB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 3DK8 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 1GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3SQP ic50 = 7 uM 3J8 C13 H10 N2 O CN1c2ccccc....
19 4GR1 - RGS C20 H32 N6 O12 S2 C(CNC(=O)[....
20 1K4Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 1DNC - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 3GRT - TS2 C27 H47 N9 O10 S2 C1CCNC(=O)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GRE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1GRG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 5GRT - TS4 C34 H66 N12 O10 S2 C(CCNCCCNC....
4 3DJG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1GRF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 3II4 Ki = 865 nM 3II C32 H34 Cl2 N4 O5 COc1ccc(c(....
7 1V59 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1JEH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1LVL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 5U8U Kd = 84 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 5J5Z - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 5NHG - 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: TS4; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 TS4 1 1
2 TS5 0.767123 0.913043
3 GCG 0.657895 0.934783
4 GDS 0.605634 0.913043
5 GSM 0.493506 0.755102
6 GS8 0.480519 0.764706
7 AHE 0.468354 0.770833
8 HGD 0.4625 0.833333
9 TGG 0.435294 0.808511
10 0HH 0.433333 0.784314
11 GTS 0.425 0.645161
12 GSB 0.417582 0.755102
13 GSO 0.413043 0.74
14 RGS 0.4125 0.897959
15 BOB 0.412371 0.722222
16 GSH 0.410256 0.804348
17 GPS 0.408163 0.610169
18 GPR 0.408163 0.610169
19 GBI 0.40625 0.685185
20 HGS 0.4 0.829787
21 GVX 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SQP; Ligand: 3J8; 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: 3sqp.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3SQP; Ligand: 3J8; 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: 3sqp.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SQP; Ligand: FAD; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 3sqp.bio1) has 136 residues
No: Leader PDB Ligand Sequence Similarity
1 1DJN ADP 4.1841
2 1O94 ADP 4.375
3 3AD8 NAD 9.15842
4 2GAG NAD 10.1235
5 3ICT ADP 14.0167
6 3ICS ADP 14.0167
7 2CDU ADP 18.5841
8 1XHC FAD 23.9782
9 3KLJ FAD 27.5325
10 1ZK7 FAD 45.8244
11 4M52 FAD 46.1373
12 4M52 M52 46.1373
13 1V59 NAD 46.6527
14 4JDR FAD 46.8619
15 3RNM FAD 47.4895
16 2F5Z FAD 47.6793
17 5J5Z FAD 47.6987
18 3LAD FAD 49.3697
Pocket No.: 4; Query (leader) PDB : 3SQP; 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: 4) in the query (biounit: 3sqp.bio1) has 137 residues
No: Leader PDB Ligand Sequence Similarity
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