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 544 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 420 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 (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 - NAG GAL 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 GAL SIA n/a n/a
8 6I77 Kd = 11 uM H5Q C21 H20 F4 N4 O4 S Cc1ccc(cc1....
9 2NMN Kd = 260 uM BGC GAL n/a n/a
10 4R9B - BGC GAL n/a n/a
11 6RHL - J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
12 2NN8 Kd = 260 uM BGC GAL n/a n/a
13 6QLP Kd = 22 uM J3Q C21 H20 F3 N3 O4 S Cc1ccc(cc1....
14 4JC1 Kd = 50 uM YIO GAL n/a n/a
15 4R9A - BGC GAL n/a n/a
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 - BGC GAL n/a n/a
21 6QLR Kd = 8.8 uM J4N C21 H21 F2 N3 O4 S Cc1ccc(cc1....
22 1KJL Kd = 67 uM NAG GAL 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 NAG GAL UNU n/a n/a
26 4LBJ Kd = 0.39 uM BGC GAL NAG GAL n/a n/a
27 6QLN Kd = 88 uM J5Q C21 H22 F N3 O4 S Cc1ccc(cc1....
28 4R9C - BGC GAL n/a n/a
29 6I74 Kd = 3.4 uM H5Z C21 H18 F5 N3 O4 S Cc1ccc(cc1....
30 3ZSJ Kd = 231 uM BGC GAL n/a n/a
31 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
32 1KJR Kd = 0.88 uM NAG GAL BEK 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 - BGC GAL n/a n/a
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 BGC GAL n/a n/a
45 3AYC Kd = 57 uM BGC GAL SIA NGA GAL n/a n/a
46 4JCK Kd = 4.3 mM TWJ SDY n/a n/a
47 5NFA Kd = 5.6 uM TVD TVM n/a n/a
48 4LBK Kd = 0.32 uM BGC GAL NAG GAL n/a n/a
49 5OAX Kd = 12 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
50 4RL7 - BGC GAL n/a n/a
51 6QLO Kd = 92 uM J5E C21 H21 F2 N3 O4 S Cc1ccc(cc1....
52 3AYD Kd = 65 uM A2G NPO 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 - NAG GAL n/a n/a
60 2D6M - GLC GAL n/a n/a
61 2D6O - NAG GAL NAG GAL n/a n/a
62 4XBN Kd = 93 uM NAG GAL 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 - GLC GAL n/a n/a
66 5EWS - BGC GAL n/a n/a
67 5NM1 - GLC GAL n/a n/a
68 5NLD - GLC GAL n/a n/a
69 5NMJ - GLC GAL n/a n/a
70 5NLH - GLC GAL n/a n/a
71 5NLE - GLC GAL n/a n/a
72 4XBL Kd = 340 uM NAG GAL 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 GCO GAL n/a n/a
76 2EAL - GAL NGA A2G n/a n/a
77 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
78 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
79 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
80 2ZHM - NAG GAL NAG GAL n/a n/a
81 2EAK - GLC GAL n/a n/a
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 NAG GAL n/a n/a
86 6A62 - BGC GAL n/a n/a
87 6A64 - BGC GAL n/a n/a
88 6A63 - BGC GAL n/a n/a
89 5T7S Kd = 3.1 uM GLC GAL n/a n/a
90 4BMB Ka = 13000 M^-1 BGC GAL n/a n/a
91 5T7I Kd = 0.33 uM BGC GAL NAG GAL n/a n/a
92 3VKO - NAG GAL SIA n/a n/a
93 4BME Ka = 13000 M^-1 GLC GAL n/a n/a
94 5T7T Kd = 2.1 uM NAG GAL n/a n/a
95 3I8T Kd = 600 uM GLC GAL n/a n/a
96 3WV6 - BGC GAL n/a n/a
97 3NV2 - NDG GAL n/a n/a
98 3NV4 - BGC GAL SIA n/a n/a
99 3NV3 - MAN NAG GAL 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 - BGC GAL 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 - YIO GAL n/a n/a
111 5DUW Kd = 510 uM BGC SGA n/a n/a
112 5DUV Kd = 1300 uM BGC GAL n/a n/a
113 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
114 4WVV - GLC GAL n/a n/a
115 4WVW - GLC GAL SIA n/a n/a
116 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
117 5CBL - BGC GAL n/a n/a
118 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
119 4YM2 Kd = 1400 uM BGC GAL n/a n/a
120 4YM3 Kd = 1900 uM BGC GAL n/a n/a
121 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
122 1IS4 - BGC GAL n/a n/a
123 1WLD - BGC GAL n/a n/a
124 6FOF - BGC GAL n/a n/a
125 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
126 5NF7 Kd = 37.5 uM TVD GAL n/a n/a
127 1SLA - NAG BMA MAN MAN NAG GAL NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LSE; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 LSE 1 1
2 MAL EDO 0.575758 0.693878
3 GLA GAL BGC 5VQ 0.542857 0.734694
4 GLA GAL GLC NBU 0.520548 0.74
5 GLA EGA 0.514706 0.693878
6 UMQ 0.506667 0.698113
7 LMU 0.506667 0.698113
8 DMU 0.506667 0.698113
9 LMT 0.506667 0.698113
10 MMA MAN 0.470588 0.729167
11 DR5 0.470588 0.729167
12 LAT GLA 0.469697 0.6875
13 6UZ 0.468354 0.641509
14 GLC GAL 0.462687 0.6875
15 MAL 0.462687 0.6875
16 LAT 0.462687 0.6875
17 BMA GAL 0.462687 0.6875
18 BGC GAL 0.462687 0.6875
19 N9S 0.462687 0.6875
20 MAB 0.462687 0.6875
21 BGC BMA 0.462687 0.6875
22 B2G 0.462687 0.6875
23 BMA BMA 0.462687 0.6875
24 GAL BGC 0.462687 0.6875
25 CBI 0.462687 0.6875
26 CBK 0.462687 0.6875
27 LBT 0.462687 0.6875
28 BQZ 0.460317 0.625
29 CM5 0.457831 0.666667
30 GLC BGC BGC BGC BGC 0.457143 0.6875
31 MTT 0.457143 0.6875
32 BGC BGC BGC 0.457143 0.6875
33 BGC GLC GLC 0.457143 0.6875
34 MLR 0.457143 0.6875
35 BGC GLC GLC GLC GLC 0.457143 0.6875
36 MAN BMA BMA BMA BMA 0.457143 0.6875
37 CE8 0.457143 0.6875
38 MAN BMA BMA BMA BMA BMA 0.457143 0.6875
39 BGC BGC BGC BGC 0.457143 0.6875
40 B4G 0.457143 0.6875
41 BMA BMA BMA BMA BMA 0.457143 0.6875
42 MAN MAN BMA BMA BMA BMA 0.457143 0.6875
43 GLC GAL GAL 0.457143 0.6875
44 BGC GLC GLC GLC GLC GLC GLC 0.457143 0.6875
45 MT7 0.457143 0.6875
46 CTR 0.457143 0.6875
47 GAL GAL GAL 0.457143 0.6875
48 GLC GLC GLC GLC GLC 0.457143 0.6875
49 CT3 0.457143 0.6875
50 CTT 0.457143 0.6875
51 GLC BGC BGC BGC BGC BGC 0.457143 0.6875
52 BMA BMA BMA BMA BMA BMA 0.457143 0.6875
53 BGC BGC GLC 0.457143 0.6875
54 DXI 0.457143 0.6875
55 BGC GLC GLC GLC 0.457143 0.6875
56 BMA BMA BMA 0.457143 0.6875
57 CEY 0.457143 0.6875
58 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457143 0.6875
59 GLC BGC BGC 0.457143 0.6875
60 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457143 0.6875
61 MAN BMA BMA 0.457143 0.6875
62 CE5 0.457143 0.6875
63 BGC BGC BGC GLC 0.457143 0.6875
64 GLA GAL BGC 0.457143 0.6875
65 CE6 0.457143 0.6875
66 GLC BGC GLC 0.457143 0.6875
67 CEX 0.457143 0.6875
68 BMA MAN BMA 0.457143 0.6875
69 GLA GAL GLC 0.457143 0.6875
70 GLC BGC BGC BGC 0.457143 0.6875
71 MA4 0.452381 0.666667
72 BGC BGC 0.442857 0.64
73 BMA BMA MAN GLA GLA 0.435897 0.6875
74 BMA BMA BMA GLA BMA 0.432099 0.6875
75 BMA BMA GLA BMA BMA 0.432099 0.6875
76 GLA MBG 0.426471 0.729167
77 GLA GAL 0.42029 0.6875
78 GLA GLA 0.42029 0.6875
79 LB2 0.42029 0.6875
80 M3M 0.42029 0.6875
81 GLC GLC 0.42029 0.6875
82 GLC BGC 0.42029 0.6875
83 MAN GLC 0.42029 0.6875
84 NGR 0.42029 0.6875
85 GLC GLC GLC BGC 0.419753 0.6875
86 GAL FUC 0.416667 0.6875
87 MAN MAN MAN 0.415584 0.6875
88 MAN BMA MAN 0.415584 0.6875
89 MVP 0.413333 0.631579
90 TRE 0.409836 0.6875
91 GLA GAL GAL 0.407895 0.6875
92 2M4 0.405797 0.6875
93 BGC GLC 0.405797 0.6875
94 BMA MAN 0.405797 0.6875
95 G2F BGC BGC BGC BGC BGC 0.405063 0.622642
96 BGC BGC BGC BGC BGC BGC BGC BGC 0.405063 0.6875
97 DOM 0.402778 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZHL; Ligand: NAG GAL GAL NAG; 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 GAL A2G NPO 27.7027
2 3M3E GAL A2G NPO 27.7027
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