Receptor
PDB id Resolution Class Description Source Keywords
2D6O 1.78 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE GALECTIN-9 N-TERMINAL CRD IN COMP N-ACETYLLACTOSAMINE DIMER MUS MUSCULUS BETA SANDWICH CARBOHYDRATE BINDING PROTEIN GALECTIN SUGARPROTEIN STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF THE GALECTIN-9 N-TERMINAL CARB RECOGNITION DOMAIN FROM MUS MUSCULUS REVEALS THE BA MECHANISM OF CARBOHYDRATE RECOGNITION J.BIOL.CHEM. V. 281 35884 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL X:205;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG GAL NAG GAL A:1;
Valid;
none;
submit data
748.685 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D6M 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MOUSE GALECTIN-9 N-TERMINAL CRD IN COMP LACTOSE MUS MUSCULUS BETA SANDWICH CARBOHYDRATE BINDING PROTEIN GALECTIN SUGARPROTEIN STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF THE GALECTIN-9 N-TERMINAL CARB RECOGNITION DOMAIN FROM MUS MUSCULUS REVEALS THE BA MECHANISM OF CARBOHYDRATE RECOGNITION J.BIOL.CHEM. V. 281 35884 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 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
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: NAG GAL NAG GAL; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL NAG GAL 1 1
2 NAG GAL NAG GAL NAG GAL 1 0.979592
3 NAG GAL GAL 0.852941 0.9375
4 NAG GAL NAG 0.819444 1
5 GAL NAG GAL NAG GAL 0.810811 1
6 NAG NAG MAN MAN MAN 0.771084 1
7 NAG NAG BMA MAN NAG 0.756098 0.979592
8 NAG GAL 0.746269 0.9375
9 GAL NAG GAL 0.743243 0.9375
10 NAG BMA MAN MAN NAG GAL NAG GAL 0.719101 0.979592
11 NAG NAG NAG NAG NAG NAG 0.69863 0.979592
12 NAG NAG NAG NAG NAG 0.69863 0.979592
13 NDG NAG NAG NAG NAG 0.69863 0.979592
14 NAG NAG NAG NAG NAG NAG NAG NAG 0.69863 0.979592
15 NAG NAG BMA MAN 0.690476 0.923077
16 BGC FUC GAL NAG GAL 0.689655 0.958333
17 MAN NAG GAL 0.684211 0.9375
18 NDG BMA MAN MAN NAG GAL NAG 0.680851 0.979592
19 NAG NAG BMA MAN MAN NAG GAL NAG 0.673684 0.979592
20 BGC GAL NAG NAG GAL GAL 0.670455 1
21 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.659794 1
22 BGC GAL GLA NGA 0.658537 0.9375
23 BGC GAL NAG 0.658228 0.9375
24 NAG NAG NAG TMX 0.65 0.827586
25 GDL NAG 0.643836 1
26 BGC GAL NAG GAL 0.641975 0.9375
27 NAG BMA MAN MAN MAN MAN 0.636364 0.9375
28 BGC GAL GLA NGA GAL 0.630952 0.9375
29 NDG BMA MAN MAN NAG MAN MAN 0.606061 1
30 NAG NAG BMA 0.60241 0.923077
31 NAG GAL NAG GAL SIA 0.601852 0.90566
32 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.595745 0.9375
33 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.589474 0.9375
34 NAG GAL FUC GLA 0.586207 0.958333
35 C4W NAG FUC BMA MAN 0.575758 0.923077
36 NAG G6S 0.573171 0.71875
37 NAG GAL BGC GAL 0.571429 0.9375
38 BGC GAL GLA 0.546667 0.6875
39 BGC GAL NGA GAL 0.541176 0.9375
40 TVD GAL 0.539474 0.979592
41 BGC BGC BGC BGC BGC BGC BGC BGC 0.538462 0.6875
42 BGC GAL NAG GAL FUC 0.536842 0.958333
43 NAG GAL FUC A2G 0.535714 0.958333
44 BMA MAN MAN NAG GAL NAG 0.535354 1
45 NAG NAG BMA BMA 0.533333 0.888889
46 BGC FUC GAL NAG 0.532609 0.958333
47 BGC GAL NAG GAL FUC FUC 0.530612 0.938776
48 BGC GAL NGA 0.53012 0.9375
49 BMA MAN NAG 0.529412 0.9375
50 GLC GAL NAG GAL FUC GLA 0.525253 0.958333
51 NAG NAG BMA MAN MAN MAN MAN 0.523364 0.923077
52 A2G GAL 0.519481 0.9375
53 MBG NAG 0.518987 0.938776
54 GLC GAL NAG GAL FUC A2G 0.514563 0.979592
55 BGC GAL NAG GAL SIA 0.513043 0.90566
56 C4W NAG FUC BMA 0.5 0.923077
57 NAG GCU NAG GCD 0.5 0.888889
58 NAG NAG FUL BMA MAN MAN NAG GAL 0.495575 0.90566
59 NAG GAL UNU 0.494505 0.94
60 SN5 SN5 0.493827 0.826923
61 BGC BGC BGC BGC BGC BGC 0.493333 0.6875
62 BGC BGC BGC BGC BGC 0.493333 0.6875
63 BGC BGC BGC BGC BGC BGC BGC 0.493333 0.6875
64 BGC BGC BGC 0.493333 0.6875
65 GLC BGC BGC BGC 0.493333 0.6875
66 GAL NAG FUC GAL 0.48913 0.958333
67 NAG NAG NAG NAG NAG NAG NAG 0.488636 0.90566
68 NAG NAG NAG 0.488636 0.90566
69 NAG NAG NAG NAG 0.488636 0.90566
70 NAG NAG 0.488095 0.979592
71 1GN ACY GAL 1GN BGC ACY GAL BGC 0.484536 1
72 GAL NGA A2G 0.482353 1
73 MGC GAL 0.481013 0.938776
74 NAG FUC GAL 0.471264 0.958333
75 NDG NAG 0.46988 0.979592
76 NAG GAL SIA 0.466667 0.923077
77 C4W NAG FUC BMA MAN MAN NAG 0.466102 0.923077
78 MMA MAN NAG 0.465909 0.938776
79 NAG NAG BMA MAN MAN NAG NAG 0.463636 0.90566
80 A2G NAG 0.463415 1
81 NAG BMA 0.463415 0.846154
82 NAG GCS GCS 0.462366 0.901961
83 A2G GAL NAG 0.461538 1
84 MBG A2G 0.457831 0.938776
85 MAN MAN MAN GLC 0.457831 0.6875
86 MAN NAG 0.45679 0.9375
87 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.454545 0.827586
88 MBG GAL 0.453333 0.693878
89 NAG NOJ NAG NAG 0.451613 0.857143
90 NAG NOJ NAG 0.451613 0.872727
91 Z4S NAG NAG 0.451613 0.90566
92 NAG GAL NGC 0.45045 0.886792
93 BGC GAL FUC A2G 0.444444 0.958333
94 GLC GLC GLC GLC BGC GLC GLC 0.441558 0.6875
95 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441558 0.6875
96 MAN BMA BMA BMA BMA BMA BMA 0.441558 0.6875
97 KPM 0.438776 0.903846
98 NAG NGT NAG 0.4375 0.813559
99 NAG GAL BEK 0.435644 0.842105
100 Z3Q NGA 0.430108 0.813559
101 NAG GAL 5N6 0.429825 0.888889
102 NAG GAL PKM 0.428571 0.90566
103 A2G SER GAL 0.428571 0.903846
104 GAL FUC A2G 0.428571 0.958333
105 GLA NAG GAL FUC 0.427083 0.958333
106 G2F SHG BGC BGC 0.426829 0.634615
107 GAL GLA 0.426667 0.6875
108 C4W NAG FUC BMA MAN NAG GAL 0.426087 0.827586
109 C4W NAG FUC BMA MAN MAN NAG NAG 0.425 0.923077
110 GAL NAG GAL FUC FUC 0.424242 0.938776
111 AMV NAG AMU NAG 0.424242 0.941176
112 NAG GAL FUC FUC A2G 0.421569 0.979592
113 NAG FUC GAL FUC A2G 0.421569 0.979592
114 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.420168 0.888889
115 NAG ASN NAG BMA MAN MAN NAG NAG 0.420168 0.872727
116 A2G MBN GAL 0.419355 0.9
117 GAL NGA 0.418605 0.88
118 ASG 0.417722 0.65625
119 8VW 0.415842 0.90566
120 BGC BGC BGC BGC 0.41573 0.6875
121 MGL GAL 0.415584 0.693878
122 AMU NAG 0.414894 0.96
123 LOG GAL 0.413793 0.793103
124 BGC GLA GAL 0.413333 0.6875
125 AO3 0.411765 0.738462
126 NAA AMI NAA 0.411765 0.738462
127 BGC GAL GLA NGA GAL SIA 0.409836 0.923077
128 UMG 0.409524 0.857143
129 A2G THR GAL 0.408602 0.941176
130 6Y2 0.408163 0.75
131 NAG BDP NAG BDP NAG BDP NAG 0.405941 0.96
132 BGC FUC GAL FUC A2G 0.405941 0.938776
133 NDG GAL 0.404762 0.704918
134 GAL A2G MBN 0.404255 0.882353
135 NDG FUC GAL FUC 0.404255 0.938776
136 NAG GAL FUC FUC 0.404255 0.938776
137 MAN MAN MAN NAG NAG 0.40404 1
138 YZ0 MAN MAN NAG MAN 0.403846 0.938776
139 NDG GLA GLC NAG GLC RAM 0.403509 0.979592
140 NDG GLA NAG GLC RAM 0.401786 0.979592
141 NDG NAG GLA NAG GLC RAM 0.401786 0.979592
142 BDP NPO NDG BDP NDG 0.401786 0.75
143 C4W NAG FUC BMA MAN NAG 0.401709 0.923077
144 MAG SGA FUC 0.4 0.734375
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL NAG GAL; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL NAG GAL 0.8937
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback