Receptor
PDB id Resolution Class Description Source Keywords
5H9Q 1.93 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH TD139 HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TD139) PI-ARGININE INTERACTIOFLUORINE BONDING SUGAR BINDING PROTEIN
Ref.: DUAL THIO-DIGALACTOSIDE-BINDING MODES OF HUMAN GALE THE STRUCTURAL BASIS FOR THE DESIGN OF POTENT AND S INHIBITORS SCI REP V. 6 29457 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TD2 B:201;
Valid;
none;
Kd = 38 uM
648.635 C28 H30 F2 N6 O8 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9Q 1.93 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH TD139 HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TD139) PI-ARGININE INTERACTIOFLUORINE BONDING SUGAR BINDING PROTEIN
Ref.: DUAL THIO-DIGALACTOSIDE-BINDING MODES OF HUMAN GALE THE STRUCTURAL BASIS FOR THE DESIGN OF POTENT AND S INHIBITORS SCI REP V. 6 29457 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 544 families.
1 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
2 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
3 4XBQ Kd = 270 uM GAL NAG n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 420 families.
1 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
2 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
3 4XBQ Kd = 270 uM GAL NAG n/a n/a
4 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
5 4UW6 - VV7 C69 H77 N20 O39 c1c(cc(cc1....
6 2GAL - GAL C6 H12 O6 C([C@@H]1[....
7 4GAL - GAL BGC n/a n/a
8 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
9 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
10 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
11 5GAL - NAG GAL n/a n/a
12 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
50% Homology Family (127)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
3 6QLQ Kd = 31 uM J4E C21 H22 F N3 O4 S Cc1ccc(cc1....
4 1A3K - GAL NAG n/a n/a
5 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
6 6RHM - J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
7 4LBL Kd = 11 uM BGC SIA GAL n/a n/a
8 6I77 Kd = 11 uM H5Q C21 H20 F4 N4 O4 S Cc1ccc(cc1....
9 2NMN Kd = 260 uM GAL BGC n/a n/a
10 4R9B - LAT C12 H22 O11 C([C@@H]1[....
11 6RHL - J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
12 2NN8 Kd = 260 uM LAT C12 H22 O11 C([C@@H]1[....
13 6QLP Kd = 22 uM J3Q C21 H20 F3 N3 O4 S Cc1ccc(cc1....
14 4JC1 Kd = 50 uM TDG C12 H22 O10 S C([C@@H]1[....
15 4R9A - LAT C12 H22 O11 C([C@@H]1[....
16 6QLS Kd = 15 uM HRK C20 H27 N3 O9 S c1ccc(cc1)....
17 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
18 5ODY Kd = 7.5 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
19 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
20 4R9D - LAT C12 H22 O11 C([C@@H]1[....
21 6QLR Kd = 8.8 uM J4N C21 H21 F2 N3 O4 S Cc1ccc(cc1....
22 1KJL Kd = 67 uM GAL NAG n/a n/a
23 6QLU Kd = 5.2 uM J62 C22 H24 F N3 O4 S Cc1ccc(cc1....
24 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
25 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
26 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
27 6QLN Kd = 88 uM J5Q C21 H22 F N3 O4 S Cc1ccc(cc1....
28 4R9C - LAT C12 H22 O11 C([C@@H]1[....
29 6I74 Kd = 3.4 uM H5Z C21 H18 F5 N3 O4 S Cc1ccc(cc1....
30 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
31 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
32 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
33 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
34 6I78 Kd = 18 uM H5H C22 H22 F4 N4 O4 S Cc1ccc(cc1....
35 6QGE Kd = 0.00000145 M J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
36 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
37 3AYE - LAT C12 H22 O11 C([C@@H]1[....
38 6QLT Kd = 23 uM J5W C21 H22 F N3 O4 S Cc1ccc(cc1....
39 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
40 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
41 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
42 6QGF Kd = 0.00000145 M J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
43 6I76 Kd = 8.5 uM H5N C21 H18 F4 N6 O4 S Cc1ccc(cc1....
44 2NMO Kd = 260 uM GAL BGC n/a n/a
45 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
46 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
47 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
48 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
49 5OAX Kd = 12 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
50 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
51 6QLO Kd = 92 uM J5E C21 H21 F2 N3 O4 S Cc1ccc(cc1....
52 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
53 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
54 6I75 Kd = 23 uM H5T C21 H19 F4 N3 O5 S Cc1ccc(cc1....
55 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
56 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
57 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
58 6QRN - RIP C5 H10 O5 C1[C@H]([C....
59 2D6N - GAL NAG n/a n/a
60 2D6M - LBT C12 H22 O11 C([C@@H]1[....
61 2D6O - NAG GAL GAL NAG n/a n/a
62 4XBN Kd = 93 uM GAL NAG n/a n/a
63 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
64 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
65 5DG2 - GAL GLC n/a n/a
66 5EWS - GAL BGC n/a n/a
67 5NM1 - LBT C12 H22 O11 C([C@@H]1[....
68 5NLD - LBT C12 H22 O11 C([C@@H]1[....
69 5NMJ - LBT C12 H22 O11 C([C@@H]1[....
70 5NLH - LBT C12 H22 O11 C([C@@H]1[....
71 5NLE - LBT C12 H22 O11 C([C@@H]1[....
72 4XBL Kd = 340 uM GAL NAG n/a n/a
73 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
74 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
75 3OY8 Kd = 220 uM GAL GCO n/a n/a
76 2EAL - GAL NGA A2G n/a n/a
77 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
78 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
79 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
80 2ZHM - NAG GAL GAL NAG GAL n/a n/a
81 2EAK - LBT C12 H22 O11 C([C@@H]1[....
82 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
83 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
84 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
85 4XBQ Kd = 270 uM GAL NAG n/a n/a
86 6A62 - LAT C12 H22 O11 C([C@@H]1[....
87 6A64 - LAT C12 H22 O11 C([C@@H]1[....
88 6A63 - LAT C12 H22 O11 C([C@@H]1[....
89 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
90 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
91 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
92 3VKO - SIA GAL NAG n/a n/a
93 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
94 5T7T Kd = 2.1 uM GAL NAG n/a n/a
95 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
96 3WV6 - GAL BGC n/a n/a
97 3NV2 - GAL NDG n/a n/a
98 3NV4 - SIA GAL BGC n/a n/a
99 3NV3 - GAL NAG MAN n/a n/a
100 3WUD Kd = 41 uM GLC GAL n/a n/a
101 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
102 4UW6 - VV7 C69 H77 N20 O39 c1c(cc(cc1....
103 2GAL - GAL C6 H12 O6 C([C@@H]1[....
104 4GAL - GAL BGC n/a n/a
105 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
106 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
107 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
108 5GAL - NAG GAL n/a n/a
109 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
110 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
111 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
112 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
113 5DUX Kd = 380 uM LAT FUC n/a n/a
114 4WVV - LBT C12 H22 O11 C([C@@H]1[....
115 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
116 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
117 5CBL - LAT C12 H22 O11 C([C@@H]1[....
118 4YM0 Kd = 510 uM LAT NAG GAL n/a n/a
119 4YM2 Kd = 1400 uM SGA BGC n/a n/a
120 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
121 4YM1 Kd = 580 uM LAT FUC n/a n/a
122 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
123 1WLD - GAL BGC n/a n/a
124 6FOF - LAT C12 H22 O11 C([C@@H]1[....
125 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
126 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
127 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TD2; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 TD2 1 1
2 TGZ 0.891892 0.96875
3 J5Q 0.694118 0.953125
4 5KS 0.693333 1
5 HRK 0.641975 0.90625
6 J1E 0.641304 0.939394
7 J0T 0.641304 0.939394
8 9Q5 0.634615 0.861111
9 5KT 0.620253 0.920635
10 J4N 0.538462 0.953125
11 J5E 0.494737 0.938462
12 9SK 0.486726 0.861111
13 BKK 0.484536 0.938462
14 J62 0.484536 0.924242
15 J4E 0.478723 0.953125
16 J3Q 0.46875 0.938462
17 BKH 0.454545 0.938462
18 J5W 0.42 0.938462
19 H5Z 0.408163 0.938462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9Q; Ligand: TD2; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5h9q.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3VV1 GAL FUC 36.7742
2 3VV1 GAL FUC 36.7742
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