Receptor
PDB id Resolution Class Description Source Keywords
3WLU 1.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-9 NCRD WITH SELENOLACTOS HOMO SAPIENS SELENOLACTOSE BETA SANDWICH GALECTIN CARBOHYDRATE BINDINGBINDING PROTEIN
Ref.: EXPANDED POTENTIAL OF SELENO-CARBOHYDRATES AS A MOL TOOL FOR X-RAY STRUCTURAL DETERMINATION OF A CARBOHYDRATE-PROTEIN COMPLEX WITH SINGLE/MULTI-WAVE ANOMALOUS DISPERSION PHASING BIOORG.MED.CHEM. V. 22 2090 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LSE B:201;
A:201;
C:201;
D:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
519.518 C18 H36 O10 Se Si C[Si]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZHL 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-9 N-TERMINAL CRD IN COMP N-ACETYLLACTOSAMINE DIMER (CRYSTAL 2) HOMO SAPIENS BETA SANDWICH CARBOHYDRATE BINDING PROTEIN GALECTIN SUGARPROTEIN
Ref.: STRUCTURAL ANALYSIS OF THE RECOGNITION MECHANISM OF POLY-N-ACETYLLACTOSAMINE BY THE HUMAN GALECTIN-9 N-CARBOHYDRATE RECOGNITION DOMAIN. GLYCOBIOLOGY V. 19 112 2009
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2EAL - GAL NGA A2G n/a n/a
2 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
3 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
4 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
5 2ZHM - NAG GAL NAG GAL n/a n/a
6 2EAK - GLC GAL n/a n/a
7 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2D6N - NAG GAL n/a n/a
2 2D6M - GLC GAL n/a n/a
3 2D6O - NAG GAL NAG GAL n/a n/a
4 2EAL - GAL NGA A2G n/a n/a
5 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
6 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
7 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
8 2ZHM - NAG GAL NAG GAL n/a n/a
9 2EAK - GLC GAL n/a n/a
10 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
50% Homology Family (141)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 6Y78 - BGC GAL n/a n/a
3 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
4 6QLQ Kd = 31 uM J4E C21 H22 F N3 O4 S Cc1ccc(cc1....
5 1A3K - NAG GAL n/a n/a
6 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
7 6RHM - J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
8 6Q0Q Kd = 535 mM P8G C25 H40 N6 O16 CO[C@H]1[C....
9 4LBL Kd = 11 uM BGC GAL SIA n/a n/a
10 6I77 Kd = 11 uM H5Q C21 H20 F4 N4 O4 S Cc1ccc(cc1....
11 6Y4C - BGC GAL n/a n/a
12 2NMN Kd = 260 uM BGC GAL n/a n/a
13 4R9B - BGC GAL n/a n/a
14 6RHL - J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
15 2NN8 Kd = 260 uM BGC GAL n/a n/a
16 6QLP Kd = 22 uM J3Q C21 H20 F3 N3 O4 S Cc1ccc(cc1....
17 4JC1 Kd = 50 uM YIO GAL n/a n/a
18 4R9A - BGC GAL n/a n/a
19 6QLS Kd = 15 uM HRK C20 H27 N3 O9 S c1ccc(cc1)....
20 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
21 5ODY Kd = 4 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
22 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
23 4R9D - BGC GAL n/a n/a
24 6QLR Kd = 8.8 uM J4N C21 H21 F2 N3 O4 S Cc1ccc(cc1....
25 1KJL Kd = 67 uM NAG GAL n/a n/a
26 6QLU Kd = 5.2 uM J62 C22 H24 F N3 O4 S Cc1ccc(cc1....
27 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
28 2XG3 Kd = 18.2 uM NAG GAL UNU n/a n/a
29 4LBJ Kd = 0.39 uM BGC GAL NAG GAL n/a n/a
30 6QLN Kd = 88 uM J5Q C21 H22 F N3 O4 S Cc1ccc(cc1....
31 4R9C - BGC GAL n/a n/a
32 6I74 Kd = 3.4 uM H5Z C21 H18 F5 N3 O4 S Cc1ccc(cc1....
33 3ZSJ Kd = 231 uM BGC GAL n/a n/a
34 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
35 1KJR Kd = 0.88 uM NAG GAL BEK n/a n/a
36 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
37 6KXB Kd ~ 1300 uM GTR ADA ADA n/a n/a
38 6I78 Kd = 18 uM H5H C22 H22 F4 N4 O4 S Cc1ccc(cc1....
39 6Q17 Kd = 972 mM P8J C16 H27 N3 O11 CO[C@H]1[C....
40 6QGE Kd = 0.000000064 M J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
41 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
42 3AYE - BGC GAL n/a n/a
43 6QLT Kd = 23 uM J5W C21 H22 F N3 O4 S Cc1ccc(cc1....
44 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
45 6KXA Kd ~ 1700 uM GTR ADA n/a n/a
46 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
47 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
48 6QGF Kd = 0.000000064 M J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
49 6I76 Kd = 8.5 uM H5N C21 H18 F4 N6 O4 S Cc1ccc(cc1....
50 2NMO Kd = 260 uM BGC GAL n/a n/a
51 3AYC Kd = 57 uM BGC GAL SIA NGA GAL n/a n/a
52 4JCK Kd = 4.3 mM TWJ SDY n/a n/a
53 5NFA Kd = 5.6 uM TVD TVM n/a n/a
54 4LBK Kd = 0.32 uM BGC GAL NAG GAL n/a n/a
55 5OAX Kd = 27 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
56 4RL7 - BGC GAL n/a n/a
57 6QLO Kd = 92 uM J5E C21 H21 F2 N3 O4 S Cc1ccc(cc1....
58 3AYD Kd = 65 uM A2G NPO GAL n/a n/a
59 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
60 6I75 Kd = 23 uM H5T C21 H19 F4 N3 O5 S Cc1ccc(cc1....
61 6L68 - ALL C6 H12 O6 C([C@@H]1[....
62 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
63 6L6C - 64K C5 H10 O5 C1[C@H]([C....
64 6L6B - FUL C6 H12 O5 C[C@H]1[C@....
65 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
66 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
67 6QRN - RIP C5 H10 O5 C1[C@H]([C....
68 6L64 - BGC C6 H12 O6 C([C@@H]1[....
69 6L6D - NGA C8 H15 N O6 CC(=O)N[C@....
70 2D6N - NAG GAL n/a n/a
71 2D6M - GLC GAL n/a n/a
72 2D6O - NAG GAL NAG GAL n/a n/a
73 4XBN Kd = 93 uM NAG GAL n/a n/a
74 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
75 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
76 5DG2 - GLC GAL n/a n/a
77 5EWS - BGC GAL n/a n/a
78 5NM1 - GLC GAL n/a n/a
79 5NLD - GLC GAL n/a n/a
80 5NMJ - GLC GAL n/a n/a
81 5NLH - GLC GAL n/a n/a
82 5NLE - GLC GAL n/a n/a
83 4XBL Kd = 340 uM NAG GAL n/a n/a
84 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
85 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
86 3OY8 Kd = 220 uM GCO GAL n/a n/a
87 2EAL - GAL NGA A2G n/a n/a
88 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
89 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
90 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
91 2ZHM - NAG GAL NAG GAL n/a n/a
92 2EAK - GLC GAL n/a n/a
93 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
94 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
95 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
96 4XBQ Kd = 270 uM NAG GAL n/a n/a
97 6A62 - BGC GAL n/a n/a
98 6A64 - BGC GAL n/a n/a
99 6A63 - BGC GAL n/a n/a
100 5T7S Kd = 3.1 uM GLC GAL n/a n/a
101 4BMB Ka = 13000 M^-1 BGC GAL n/a n/a
102 5T7I Kd = 0.33 uM BGC GAL NAG GAL n/a n/a
103 3VKO - NAG GAL SIA n/a n/a
104 4BME Ka = 13000 M^-1 GLC GAL n/a n/a
105 6W4Z Kd = 9.17 uM SZS C17 H22 O9 CO[C@H]1[C....
106 5T7T Kd = 2.1 uM NAG GAL n/a n/a
107 6N3R - GAL C6 H12 O6 C([C@@H]1[....
108 3I8T Kd = 600 uM GLC GAL n/a n/a
109 3WV6 - BGC GAL n/a n/a
110 3NV2 - NDG GAL n/a n/a
111 3NV4 - BGC GAL SIA n/a n/a
112 3NV3 - MAN NAG GAL n/a n/a
113 6LJQ - BGC GAL n/a n/a
114 3WUD Kd = 41 uM GLC GAL n/a n/a
115 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
116 4UW6 - VV7 C69 H77 N20 O39 c1c(cc(cc1....
117 2GAL - GAL C6 H12 O6 C([C@@H]1[....
118 4GAL - BGC GAL n/a n/a
119 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
120 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
121 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
122 5GAL - NAG GAL n/a n/a
123 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
124 1A78 - YIO GAL n/a n/a
125 5DUW Kd = 510 uM BGC SGA n/a n/a
126 5DUV Kd = 1300 uM BGC GAL n/a n/a
127 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
128 4WVV - GLC GAL n/a n/a
129 4WVW - GLC GAL SIA n/a n/a
130 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
131 5CBL - BGC GAL n/a n/a
132 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
133 4YM2 Kd = 1400 uM BGC GAL n/a n/a
134 4YM3 Kd = 1900 uM BGC GAL n/a n/a
135 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
136 1IS4 - BGC GAL n/a n/a
137 1WLD - BGC GAL n/a n/a
138 6FOF - BGC GAL n/a n/a
139 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
140 5NF7 Kd = 37.5 uM TVD GAL n/a n/a
141 1SLA - NAG BMA MAN MAN NAG GAL NAG GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LSE; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 LSE 1 1
2 GLC EDO GLC 0.575758 0.693878
3 BGC 5VQ GAL GLA 0.542857 0.734694
4 GLC NBU GAL GLA 0.520548 0.74
5 LMU 0.506667 0.698113
6 LMT 0.506667 0.698113
7 UMQ 0.506667 0.698113
8 DMU 0.506667 0.698113
9 MGL GAL 0.470588 0.729167
10 BGC GLA GAL 0.469697 0.6875
11 6UZ 0.468354 0.641509
12 BQZ 0.460317 0.625
13 CM5 0.457831 0.666667
14 GLC GLC GLC GLC BGC GLC GLC 0.457143 0.6875
15 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457143 0.6875
16 MAN BMA BMA BMA BMA BMA BMA 0.457143 0.6875
17 MA4 0.452381 0.666667
18 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.45 0.6875
19 MAN BMA BMA 0.44 0.66
20 BGC XGP 0.432432 0.666667
21 BMA BMA BMA BMA GLA 0.432099 0.6875
22 GPM GLC 0.426667 0.654545
23 MBG GLA 0.426471 0.729167
24 BGC GLC GLC 0.423077 0.6875
25 GAL GLA 0.42029 0.6875
26 GLC GLC GLC GLC GLC 0.419753 0.6875
27 BGC GLC GLC GLC 0.419753 0.6875
28 FUC GAL 0.416667 0.6875
29 BMA MAN MAN 0.415584 0.6875
30 BGC GAL GLA 0.407895 0.6875
31 GLC GLC GLC 0.407407 0.66
32 IPD MAN 0.405405 0.62963
33 BGC BGC BGC BGC BGC BGC BGC BGC 0.405063 0.6875
34 G2F BGC BGC BGC BGC BGC 0.405063 0.622642
35 RR7 GLC 0.402778 0.66
36 G2F SHG BGC BGC 0.402597 0.634615
Similar Ligands (3D)
Ligand no: 1; Ligand: LSE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZHL; Ligand: NAG GAL NAG GAL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2zhl.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3M3E A2G NPO GAL 27.7027
2 3M3E A2G NPO GAL 27.7027
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