Receptor
PDB id Resolution Class Description Source Keywords
3GB5 2 Å EC: 1.22.1.1 CRYSTAL STRUCTURE OF MUS MUSCULUS IODOTYROSINE DEIODINASE (I TO FMN MUS MUSCULUS IYD IODIDE SALVAGE FLAVOPROTEIN FMN MEMBRANE NADP OXIDOREDUCTASE TRANSMEMBRANE
Ref.: CRYSTAL STRUCTURE OF IODOTYROSINE DEIODINASE, A NOV FLAVOPROTEIN RESPONSIBLE FOR IODIDE SALVAGE IN THYR GLANDS. J.BIOL.CHEM. V. 284 19659 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FMN A:301;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
PO4 A:302;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GB5 2 Å EC: 1.22.1.1 CRYSTAL STRUCTURE OF MUS MUSCULUS IODOTYROSINE DEIODINASE (I TO FMN MUS MUSCULUS IYD IODIDE SALVAGE FLAVOPROTEIN FMN MEMBRANE NADP OXIDOREDUCTASE TRANSMEMBRANE
Ref.: CRYSTAL STRUCTURE OF IODOTYROSINE DEIODINASE, A NOV FLAVOPROTEIN RESPONSIBLE FOR IODIDE SALVAGE IN THYR GLANDS. J.BIOL.CHEM. V. 284 19659 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3GFD - IYR C9 H10 I N O3 c1cc(c(cc1....
2 3TNZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GB5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% 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 3GFD - IYR C9 H10 I N O3 c1cc(c(cc1....
2 3TNZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GB5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4TTB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3GFD - IYR C9 H10 I N O3 c1cc(c(cc1....
2 3TNZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GB5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4TTB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
6 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GB5; Ligand: FMN; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 3gb5.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VKL MLT 0.0135 0.43399 None
2 2F01 BTN 0.01345 0.40864 None
3 3BY8 MLT 0.02137 0.40395 None
4 5CSM TRP 0.005634 0.41342 1.17188
5 1C1L GAL BGC 0.01674 0.40891 1.45985
6 1H0C AOA 0.02143 0.40389 1.5444
7 4COQ SAN 0.0171 0.40298 1.61943
8 1WGC SIA GAL BGC 0.001052 0.49224 1.75439
9 1W3R PYR 0.004866 0.44088 1.85185
10 1W3R 2MN 0.001476 0.41661 1.85185
11 4F8L GAL 0.002799 0.48041 1.9305
12 1O9U ADZ 0.01115 0.43051 1.9305
13 2Q8H TF4 0.01843 0.41949 1.9305
14 1JN2 SFP 0.03836 0.43545 2.1097
15 3TKA CTN 0.001196 0.51088 2.3166
16 3UBW 6SP 0.01466 0.45229 2.3166
17 4W6Z ETF 0.008502 0.43645 2.3166
18 2Q3M MLA 0.03855 0.40319 2.3166
19 2X2T GAL NGA 0.02102 0.41659 2.61438
20 1Y7P RIP 0.01973 0.41147 2.69058
21 2ZWS PLM 0.00007404 0.56723 2.7027
22 1WRA PC 0.02068 0.40461 2.7027
23 1RYD GLC 0.01974 0.40017 2.7027
24 1SOW OXL 0.04441 0.40004 2.7027
25 3F81 STT 0.01295 0.42034 2.73224
26 3W8S GSH 0.005428 0.41949 2.91262
27 4B9E FAH 0.002972 0.44378 3.0888
28 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008339 0.42958 3.0888
29 4IHQ ADP 0.004837 0.41109 3.0888
30 3R6K FUC GAL GLA 0.01644 0.40927 3.0888
31 4WBD CIT 0.002523 0.45463 3.32717
32 3VPQ GSH 0.00316 0.42962 3.43137
33 1HFA PIO 0.000009916 0.67583 3.4749
34 3I7S PYR 0.03096 0.40194 3.4749
35 2WGC SIA GAL BGC 0.00492 0.46691 3.50877
36 2OFD NGA 0.001103 0.45621 3.52113
37 2OFE NAG 0.001148 0.45544 3.52113
38 2WCI GSH 0.006082 0.41736 3.7037
39 3ZGE ASP 0.004317 0.44338 3.861
40 4M5P MLA 0.02473 0.42008 3.861
41 2W3L DRO 0.001766 0.47075 4.16667
42 1H8G CHT 0.004339 0.46991 4.21053
43 1XX4 BAM 0.002704 0.46146 4.21456
44 4RJK PYR 0.001632 0.49331 4.2471
45 3CBG 4FE 0.004514 0.45904 4.2471
46 3MAG 3MA 0.02087 0.42399 4.2471
47 1TDF NAP 0.01035 0.41608 4.2471
48 3CBG FER 0.02961 0.40904 4.2471
49 1RZM E4P 0.01847 0.40691 4.2471
50 1TUV VK3 0.03716 0.404 4.38596
51 1SS4 GSH 0.001915 0.48924 4.57516
52 1QRD DQN 0.01233 0.42137 4.6332
53 1PEA ACM 0.0202 0.41097 4.6332
54 1ULE GLA GAL NAG 0.008081 0.43024 4.66667
55 2XI7 XI7 0.005247 0.46536 4.8913
56 2V5E SCR 0.03543 0.41177 4.9505
57 1RYI GOA 0.01541 0.44438 5.01931
58 2YIV YIV 0.03105 0.40188 5.01931
59 2ZJ5 ADP 0.006733 0.41545 5.40541
60 1Z42 HBA 0.01336 0.44771 5.79151
61 4JCA CIT 0.009644 0.44169 5.79151
62 3SQG COM 0.01967 0.42535 5.79151
63 1T10 F6P 0.005508 0.41921 5.79151
64 1H16 DTL 0.02024 0.41743 5.79151
65 3ZPG 5GP 0.03055 0.40834 5.79151
66 2BZ1 TAU 0.03242 0.42153 6.12245
67 1NU4 MLA 0.001548 0.48344 6.18557
68 3R51 MMA 0.001392 0.47594 6.25
69 1GJW GLC 0.006745 0.42727 6.94981
70 4E28 9MZ 0.01337 0.40778 6.94981
71 3UDG TMP 0.03591 0.40476 6.94981
72 3IHB TRS 0.0002066 0.52042 7.33591
73 4N69 SER 0.007563 0.41063 7.33591
74 1JAC AMG 0.01243 0.43588 7.5188
75 1BTN I3P 0.003876 0.48313 7.54717
76 2YD6 FLC 0.003759 0.46806 7.54717
77 1HQL GLA MBG 0.01328 0.41359 8.56031
78 1DXY COI 0.007994 0.4378 8.88031
79 1A59 CIT 0.01274 0.41444 8.88031
80 1JHG TRP 0.005381 0.41965 8.91089
81 4E1M TQ2 0.003291 0.41288 9.03614
82 1WTC ACP 0.003719 0.43927 9.65251
83 2JGS BTN 0.004851 0.41881 10
84 3GF2 SAL 0.01918 0.41206 10.274
85 1F5V FMN 0.00394 0.41282 10.8333
86 1Y1A GSH 0.00406 0.4708 10.929
87 2WQF FMN 0.000005976 0.48977 11.3861
88 1UO4 PIH 0.01346 0.43406 11.7647
89 3QDW A2G 0.004825 0.44883 11.8881
90 3QDV A2G 0.01554 0.42324 11.8881
91 3QDY CBS 0.02042 0.40647 11.8881
92 3QDW NDG 0.023 0.40396 11.8881
93 3QDV NDG 0.02493 0.40233 11.8881
94 1NME 159 0.03698 0.40411 11.9565
95 4A6F SEP 0.02879 0.41657 12.5
96 1H8P PC 0.007852 0.43819 14.6789
97 1YWQ FMN 0.000005041 0.55094 15
98 3S9K CIT 0.00431 0.47377 17.7966
99 3E5P PPI 0.03571 0.42944 18.1467
100 4Q3F TLA 0.01737 0.40267 19.6581
101 4EO3 FMN 0.007149 0.40012 27.4131
102 3N2S FMN 0.002142 0.42052 31.7269
103 1ZCH FMN 0.0000008934 0.55351 34.5098
104 2ISJ FMN 0.00157 0.4052 35.6522
105 1NOX FMN 0.000002214 0.54678 40.4878
Feedback