Receptor
PDB id Resolution Class Description Source Keywords
2XN5 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH FUROSEMIDE HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1357;
A:1358;
A:1362;
A:1364;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:1359;
A:1360;
A:1361;
A:1363;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FUN A:1356;
Valid;
none;
Kd = 123 nM
330.744 C12 H11 Cl N2 O5 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XN5 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH FUROSEMIDE HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FUN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XN5; Ligand: FUN; Similar sites found: 158
This union binding pocket(no: 1) in the query (biounit: 2xn5.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WN5 MVC 0.002119 0.45017 None
2 1KGI T4A 0.01297 0.41313 None
3 1NP7 FAD 0.0173 0.41253 1.14286
4 1EZ4 NAD 0.009512 0.42423 1.25786
5 5FBN 5WF 0.01173 0.42721 1.47601
6 3A7R LAQ 0.03411 0.4054 1.48368
7 2PX6 DH9 0.009217 0.40964 1.58228
8 4L1F COS 0.01095 0.41677 1.71429
9 2Q2Y MKR 0.03138 0.40925 1.71429
10 2Q2Y ADP 0.03271 0.40925 1.71429
11 4MNS 2AX 0.01064 0.44202 1.88679
12 5KKA 6V0 0.03274 0.40318 1.92308
13 4W6Z 8ID 0.02485 0.41358 2.01729
14 3E8N ATP 0.04394 0.40595 2.05279
15 4P6X HCY 0.0149 0.42075 2.35294
16 1LTH NAD 0.01794 0.40761 2.50784
17 1DNP FAD 0.009985 0.42318 2.57143
18 4DXJ IPE 0.01382 0.42123 2.57143
19 2P1C GG3 0.02207 0.40845 2.57143
20 3V49 PK0 0.009341 0.42171 2.63158
21 3P7N FMN 0.01052 0.4108 2.71318
22 2AX9 BHM 0.03939 0.4059 2.73438
23 3ET3 ET1 0.008942 0.41606 2.73973
24 2E3N 6CM 0.03504 0.40166 2.7451
25 1YMT DR9 0.007213 0.43165 2.84553
26 3FUR Z12 0.01207 0.43743 2.94118
27 3G9E RO7 0.0102 0.43033 2.95203
28 1XRO LEU 0.02376 0.41253 3.07167
29 2BIF SIN 0.003503 0.46288 3.14286
30 3AYI FAD 0.03634 0.41718 3.14286
31 3AYI HCI 0.03741 0.41718 3.14286
32 2VHW NAI 0.03112 0.40848 3.14286
33 2Y88 2ER 0.03898 0.40237 3.27869
34 5ML3 DL3 0.01718 0.42191 3.3557
35 2E27 AB0 0.008014 0.40812 3.36134
36 2XK9 XK9 0.01145 0.42887 3.41615
37 3E7O 35F 0.01029 0.42651 3.42857
38 4YZC STU 0.03567 0.40439 3.42857
39 4RW3 PLM 0.02427 0.41133 3.64238
40 4RW3 SHV 0.0238 0.40772 3.64238
41 1NQ7 ARL 0.007737 0.41912 3.68852
42 5EE7 5MV 0.01063 0.41701 3.71429
43 1JBW ACQ 0.02593 0.40727 3.71429
44 2J1P GRG 0.006752 0.42549 3.75427
45 1NF8 BOG 0.005792 0.43607 3.86473
46 5I8T LAC 0.0002376 0.46171 3.91061
47 4HIA FMN 0.03539 0.40355 3.97727
48 3RDE OYP 0.007148 0.42427 4
49 4QWT ACD 0.009683 0.42242 4
50 4IGH FMN 0.04157 0.42027 4
51 4IGH 1EA 0.04157 0.42027 4
52 4IGH ORO 0.04157 0.42027 4
53 1R37 NAD 0.01146 0.42886 4.03458
54 5APJ 76E 0.006372 0.43572 4.13534
55 5APK 76E 0.01987 0.40949 4.15094
56 5DQ8 FLF 0.007939 0.42366 4.16667
57 4C2V YJA 0.0095 0.42827 4.21053
58 2DKH 3HB 0.03713 0.40726 4.28571
59 1YKD CMP 0.01571 0.4005 4.28571
60 2J07 FAD 0.04592 0.40954 4.57143
61 1PS9 FAD 0.03784 0.40857 4.57143
62 1HN4 MJI 0.02269 0.43479 4.58015
63 5HV0 AKG 0.01104 0.40378 4.60829
64 4M73 M72 0.0234 0.41592 4.74777
65 4M73 SAH 0.02937 0.40978 4.74777
66 4ZOM 4Q3 0.007684 0.44105 4.88889
67 3LLI FAD 0.02442 0.40367 4.98084
68 4GFD 0YB 0.01236 0.41415 5.36585
69 2Z6D FMN 0.01037 0.41111 5.38462
70 1FEC FAD 0.02103 0.42627 5.42857
71 3ET1 ET1 0.006367 0.41939 5.49828
72 5I0U DCY 0.006775 0.40912 5.5
73 5FQK 6NT 0.005634 0.42475 5.57621
74 3SP6 IL2 0.002664 0.43962 5.61404
75 4V24 GYR 0.01528 0.41901 5.71429
76 3GDN FAD 0.03784 0.41024 5.71429
77 1OQC FAD 0.01544 0.40937 5.71429
78 3KDU NKS 0.01277 0.42961 5.77617
79 2BW7 ECS 0.03445 0.41556 5.93607
80 4DE9 VTP 0.006883 0.43535 5.94406
81 2P54 735 0.007509 0.42792 5.99251
82 2C78 PUL 0.01826 0.43478 6
83 4XVX P6G FDA 0.03327 0.4039 6
84 4CJN MUR 0.003997 0.40353 6
85 4N14 WR7 0.0005864 0.47192 6.36943
86 1MH5 HAL 0.005285 0.43397 6.39269
87 2ET1 GLV 0.00356 0.40194 6.46766
88 3IS2 FAD 0.006377 0.43434 6.49351
89 5NBW 8SK 0.001564 0.43092 6.54206
90 3D72 FAD 0.008362 0.43107 6.71141
91 5K52 OCD 0.01994 0.40073 6.79245
92 2QZT PLM 0.01942 0.41 7.20721
93 2JIG PD2 0.003728 0.41505 7.58929
94 3E85 BSU 0.02826 0.41259 7.59494
95 5FAL COA 0.02668 0.42783 7.71429
96 5FAL SKT 0.02668 0.42783 7.71429
97 1TV5 N8E 0.004519 0.4419 8
98 1NJF AGS 0.007117 0.42088 8
99 2A92 NAI 0.03023 0.40497 8.09969
100 2YW2 ATP 0.01171 0.41036 8.28571
101 2ZMF CMP 0.01023 0.4114 8.46561
102 3MBG FAD 0.009819 0.42212 8.57143
103 3U5S FAD 0.01041 0.41458 8.57143
104 2WA4 069 0.004075 0.4109 8.57143
105 3O55 FAD 0.01995 0.40673 8.57143
106 1YOK P6L 0.01452 0.42465 8.59375
107 1YUC EPH 0.01039 0.41941 8.62745
108 4RC8 STE 0.005281 0.43073 9.00901
109 2PRG BRL 0.006528 0.41887 9.09091
110 4U63 FAD 0.0155 0.41494 10.5714
111 5OCA 9QZ 0.00923 0.43215 10.9244
112 4BJZ P3A 0.04613 0.42101 11.4286
113 4PLG NAI 0.02909 0.41097 11.6766
114 5EW9 5VC 0.002013 0.50838 13.2841
115 1NX4 AKG 0.004011 0.40191 13.5531
116 5DW1 5GD 0.01552 0.40313 16.8142
117 3MPI GRA 0.02712 0.42478 17.1429
118 3OIX FMN 0.009505 0.41979 17.1429
119 3T58 FAD 0.01611 0.41539 17.1429
120 3RV5 DXC 0.004726 0.40926 17.9775
121 2VBU CDP 0.007241 0.43674 19.8529
122 1RX0 2MC 0.004037 0.44134 20
123 4WZ8 3W7 0.02083 0.4223 20
124 4M8E 29V 0.01079 0.41549 20
125 3H0A D30 0.01698 0.41161 20
126 4POJ 2VP 0.0148 0.41029 20
127 1T3Q FAD 0.04449 0.40128 20
128 1FBY REA 0.02251 0.40124 20
129 3ANP DCC 0.01465 0.41617 21.5686
130 3ANP DAO 0.0184 0.40707 21.5686
131 2OBD 2OB 0.01656 0.42169 22.8571
132 4PFC 2QX 0.01065 0.42037 22.8571
133 4R38 RBF 0.01804 0.4012 22.8571
134 2VBQ BSJ 0.0397 0.40095 22.8571
135 1K6M AGS 0.004256 0.43533 25.7143
136 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.004302 0.42085 25.7143
137 1BHX ASP PHE GLU GLU ILE 0.006984 0.40851 25.7143
138 1N83 CLR 0.009433 0.4215 28.5714
139 1XVB BHL 0.02322 0.41706 28.5714
140 1XVB 3BR 0.00481 0.41608 28.5714
141 3G08 FEE 0.01969 0.43159 29.2929
142 3HUJ AGH 0.03085 0.41814 30.303
143 5B4B LP5 0.002373 0.45731 31.4286
144 5OFW 9TW 0.01604 0.40423 31.4286
145 1FM9 570 0.02974 0.40306 32
146 4DM8 REA 0.02027 0.40198 32
147 3VRV YSD 0.02437 0.42286 37.1429
148 1DB1 VDX 0.01631 0.41873 37.1429
149 2HFP NSI 0.002028 0.45286 38.0952
150 1K7L 544 0.003466 0.44463 38.0952
151 2X4Z X4Z 0.005155 0.44547 40
152 5NTW 98N 0.0102 0.42671 45
153 5XDT ZI7 0.007348 0.42985 45.7143
154 5N17 8FK 0.009268 0.41468 45.7143
155 1H9G COA MYR 0.02209 0.40587 45.7143
156 5L2J 6UL 0.03113 0.42664 48.5714
157 5L2J 70E 0.03268 0.42664 48.5714
158 1V7C HEY 0.01928 0.41015 48.5714
159 2VOH CIT 0.001226 0.44717 50
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