Receptor
PDB id Resolution Class Description Source Keywords
2EAL 1.85 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-9 N-TERMINAL CRD IN COMP FORSSMAN PENTASACCHARIDE HOMO SAPIENS BETA SANDWICH CARBOHYDRATE BINDING PROTEIN GALECTIN SUGARPROTEIN
Ref.: STRUCTURAL ANALYSIS OF THE HUMAN GALECTIN-9 N-TERMI CARBOHYDRATE RECOGNITION DOMAIN REVEALS UNEXPECTED PROPERTIES THAT DIFFER FROM THE MOUSE ORTHOLOGUE. J.MOL.BIOL. V. 375 119 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL NGA A2G A:149;
B:149;
Valid;
Valid;
none;
none;
submit data
586.544 n/a O=C(N...
View in 3D viewer
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 510 families.
1 2EAL - GAL NGA A2G n/a n/a
2 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
3 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
4 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
5 2ZHM - NAG GAL GAL NAG GAL n/a n/a
6 2EAK - LBT C12 H22 O11 C([C@@H]1[....
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 391 families.
1 2D6N - GAL NAG n/a n/a
2 2D6M - LBT C12 H22 O11 C([C@@H]1[....
3 2D6O - NAG GAL GAL NAG n/a n/a
4 2EAL - GAL NGA A2G n/a n/a
5 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
6 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
7 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
8 2ZHM - NAG GAL GAL NAG GAL n/a n/a
9 2EAK - LBT C12 H22 O11 C([C@@H]1[....
10 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 1A3K - GAL NAG n/a n/a
4 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
5 4LBL Kd = 11 uM BGC SIA GAL n/a n/a
6 2NMN Kd = 260 uM GAL BGC n/a n/a
7 4R9B - LAT C12 H22 O11 C([C@@H]1[....
8 2NN8 Kd = 260 uM LAT C12 H22 O11 C([C@@H]1[....
9 4JC1 Kd = 50 uM TDG C12 H22 O10 S C([C@@H]1[....
10 4R9A - LAT C12 H22 O11 C([C@@H]1[....
11 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
12 5ODY Kd = 7.5 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
13 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
14 4R9D - LAT C12 H22 O11 C([C@@H]1[....
15 1KJL Kd = 67 uM GAL NAG n/a n/a
16 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
17 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
18 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
19 4R9C - LAT C12 H22 O11 C([C@@H]1[....
20 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
21 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
22 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
23 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
24 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
25 3AYE - LAT C12 H22 O11 C([C@@H]1[....
26 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
27 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
28 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
29 2NMO Kd = 260 uM GAL BGC n/a n/a
30 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
31 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
32 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
33 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
34 5OAX Kd = 12 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
35 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
36 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
37 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
38 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
39 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
40 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
41 2D6N - GAL NAG n/a n/a
42 2D6M - LBT C12 H22 O11 C([C@@H]1[....
43 2D6O - NAG GAL GAL NAG n/a n/a
44 4XBN Kd = 93 uM GAL NAG n/a n/a
45 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
46 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
47 5DG2 - GAL GLC n/a n/a
48 5EWS - GAL BGC n/a n/a
49 5NM1 - LBT C12 H22 O11 C([C@@H]1[....
50 5NLD - LBT C12 H22 O11 C([C@@H]1[....
51 5NMJ - LBT C12 H22 O11 C([C@@H]1[....
52 5NLH - LBT C12 H22 O11 C([C@@H]1[....
53 5NLE - LBT C12 H22 O11 C([C@@H]1[....
54 4XBL Kd = 340 uM GAL NAG n/a n/a
55 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
56 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
57 3OY8 Kd = 220 uM GAL GCO n/a n/a
58 2EAL - GAL NGA A2G n/a n/a
59 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
60 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
61 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
62 2ZHM - NAG GAL GAL NAG GAL n/a n/a
63 2EAK - LBT C12 H22 O11 C([C@@H]1[....
64 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
65 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
66 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
67 4XBQ Kd = 270 uM GAL NAG n/a n/a
68 6A62 - LAT C12 H22 O11 C([C@@H]1[....
69 6A64 - LAT C12 H22 O11 C([C@@H]1[....
70 6A63 - LAT C12 H22 O11 C([C@@H]1[....
71 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
72 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
73 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
74 3VKO - SIA GAL NAG n/a n/a
75 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
76 5T7T Kd = 2.1 uM GAL NAG n/a n/a
77 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
78 3WV6 - GAL BGC n/a n/a
79 3NV2 - GAL NDG n/a n/a
80 3NV4 - SIA GAL BGC n/a n/a
81 3NV3 - GAL NAG MAN n/a n/a
82 3WUD Kd = 41 uM GLC GAL n/a n/a
83 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
84 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
85 2GAL - GAL C6 H12 O6 C([C@@H]1[....
86 4GAL - GAL BGC n/a n/a
87 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
88 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
89 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
90 5GAL - NAG GAL n/a n/a
91 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
92 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
93 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
94 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
95 5DUX Kd = 380 uM LAT FUC n/a n/a
96 4WVV - LBT C12 H22 O11 C([C@@H]1[....
97 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
98 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
99 5CBL - LAT C12 H22 O11 C([C@@H]1[....
100 4YM0 Kd = 510 uM LAT NAG GAL n/a n/a
101 4YM2 Kd = 1400 uM SGA BGC n/a n/a
102 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
103 4YM1 Kd = 580 uM LAT FUC n/a n/a
104 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
105 1WLD - GAL BGC n/a n/a
106 6FOF - LAT C12 H22 O11 C([C@@H]1[....
107 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
108 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
109 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NGA A2G; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA A2G 1 1
2 GAL NAG 0.881356 0.9375
3 NAG GAL 0.881356 0.9375
4 NAG MAN BMA 0.73913 0.9375
5 NAG NGA 0.69697 1
6 NAG A2G 0.69697 1
7 NAG MBG 0.647059 0.938776
8 NAG GAL BGC 0.618421 0.9375
9 NAG GAL GAL NAG GAL 0.615385 1
10 FUC BGC GAL NAG 0.60241 0.958333
11 NGA GLA GAL BGC 0.6 0.9375
12 NAG GAL NAG 0.597403 1
13 NGA GAL 0.583333 0.88
14 NAG MAN MAN MAN NAG 0.578313 1
15 CBS 0.577465 1
16 NDG NAG 0.577465 1
17 CBS CBS 0.577465 1
18 NAG GDL 0.577465 1
19 NAG BDP NAG BDP NAG BDP NAG 0.576471 0.96
20 NGA GAL BGC 0.565789 0.9375
21 A2G GAL FUC 0.564103 0.958333
22 FUC GLA A2G 0.564103 0.958333
23 NGA GAL FUC 0.564103 0.958333
24 FUC GAL A2G 0.564103 0.958333
25 A2G GLA FUC 0.564103 0.958333
26 GAL NAG GAL GLC 0.5625 0.9375
27 BGC GAL NAG GAL 0.5625 0.9375
28 GLA NAG GAL FUC 0.554217 0.958333
29 GAL NGA GLA BGC GAL 0.554217 0.9375
30 GAL NAG GAL FUC 0.554217 0.958333
31 NAG MAN MMA 0.551282 0.938776
32 A2G MBG 0.547945 0.938776
33 MBG A2G 0.547945 0.938776
34 LEC NGA 0.547619 0.75
35 NAG NAG NAG NAG NAG NAG 0.546667 0.979592
36 NAG NAG NDG 0.546667 0.979592
37 NAG NAG NAG NDG 0.546667 0.979592
38 NDG NAG NAG 0.546667 0.979592
39 NDG NAG NAG NDG 0.546667 0.979592
40 NAG NAG NAG NAG NAG NAG NAG NAG 0.546667 0.979592
41 NAG NAG NAG NAG NAG 0.546667 0.979592
42 NAG NAG 0.546667 0.903846
43 NAG NDG 0.546667 0.903846
44 NDG NAG NAG NAG 0.546667 0.979592
45 NAG NAG NAG NAG NDG 0.546667 0.979592
46 CTO 0.546667 0.979592
47 NAG NAG NDG NAG 0.546667 0.979592
48 3QL 0.545455 0.923077
49 A2G GAL NAG FUC GAL GLC 0.541667 0.979592
50 GLC GAL NAG GAL FUC A2G 0.541667 0.979592
51 BGC FUC GAL FUC A2G 0.54023 0.938776
52 GLC FUC GAL FUC A2G 0.54023 0.938776
53 NAG MAN MAN 0.530864 0.9375
54 FUC GAL NAG GAL FUC 0.528736 0.938776
55 MAN MAN NAG 0.518519 0.9
56 LB2 0.5 0.6875
57 NGR 0.5 0.6875
58 NAG NAG NAG 0.5 0.90566
59 A2G GAL BGC FUC 0.5 0.958333
60 NAG NAG NAG NAG 0.5 0.90566
61 NAG MAN BMA MAN NAG GAL 0.5 1
62 MAN GLC 0.5 0.6875
63 MAG 0.5 0.877551
64 2F8 0.5 0.877551
65 M3M 0.5 0.6875
66 1GN ACY GAL ACY 1GN BGC GAL BGC 0.494505 1
67 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.494505 1
68 BMA Z4Y NAG 0.494253 0.918367
69 GLC GAL NAG GAL 0.494118 0.9375
70 Z4S NAG NAG 0.494118 0.90566
71 LAT NAG GAL 0.494118 0.9375
72 A2G GAL 0.493151 0.9375
73 GAL NGA 0.493151 0.9375
74 GAL MGC 0.493151 0.938776
75 GAL A2G 0.493151 0.9375
76 GN1 0.492754 0.741379
77 NG1 0.492754 0.741379
78 FUC GAL NAG A2G FUC 0.48913 0.979592
79 NAG GAL FUC FUC A2G 0.48913 0.979592
80 AH0 NAG 0.488095 0.888889
81 NAG AMU 0.488095 0.96
82 NAG MUB 0.488095 0.96
83 GLC BGC BGC BGC BGC BGC BGC 0.485714 0.6875
84 BGC BGC BGC GLC BGC BGC 0.485714 0.6875
85 NAG GAL 2NA 0.484536 0.833333
86 FUC GAL NAG GAL BGC 0.483871 0.958333
87 GLC NAG GAL GAL FUC 0.483871 0.958333
88 GAL GLC NAG GAL FUC 0.483871 0.958333
89 A2G GAL NAG FUC 0.483516 0.979592
90 FUC GAL NAG A2G 0.483516 0.979592
91 NAG GAL GAL NAG 0.482353 1
92 GAL NAG GAL NAG GAL NAG 0.482353 0.979592
93 NAG NM9 0.481928 0.941176
94 NAG MAN 0.480519 0.938776
95 FUC BGC GAL NAG GAL 0.478723 0.958333
96 MA8 0.461538 0.830189
97 FHY 0.461538 0.90566
98 GAL NAG GAL BGC 0.460674 0.9
99 NOJ NAG NAG NAG 0.45977 0.857143
100 NOJ NAG NAG 0.45977 0.872727
101 3YW 0.459459 0.857143
102 GLA GAL NAG FUC GAL GLC 0.459184 0.958333
103 NGT NAG 0.458824 0.79661
104 NAG A2G GAL 0.453488 1
105 SIA NAG GAL GAL 0.45283 0.90566
106 SN5 SN5 0.448718 0.826923
107 DLD 0.448276 0.827586
108 BGA 0.446809 0.807018
109 NAG AH0 0.444444 0.888889
110 TNR 0.441558 0.882353
111 GLA GAL NAG 0.439024 0.9375
112 MAN BMA NAG 0.439024 0.9375
113 WZ5 0.4375 0.938776
114 GAL NAG SIA GAL 0.436364 0.90566
115 DR3 0.435294 0.958333
116 BMA MAN MAN MAN 0.434211 0.6875
117 NAG AMU NAG AMV 0.430108 0.941176
118 GAL NAG MAN 0.428571 0.9375
119 6Y2 0.428571 0.75
120 NAG NAG NGT 0.428571 0.813559
121 SIA GAL NGA 0.427184 0.923077
122 3PV 0.425532 0.884615
123 NAG NAG BMA MAN 0.425532 0.923077
124 GAL NAG GAL 0.425287 0.9
125 GAL A2G MBN 0.425287 0.9
126 NDG 0.424242 0.833333
127 NAG 0.424242 0.833333
128 A2G 0.424242 0.833333
129 NGA 0.424242 0.833333
130 HSQ 0.424242 0.833333
131 BM3 0.424242 0.833333
132 GAL TNR 0.423529 0.903846
133 NGA SER GAL 0.423529 0.903846
134 A2G SER GAL 0.423529 0.903846
135 GAL SER A2G 0.423529 0.903846
136 GYU 0.423077 0.821429
137 NAG BMA NAG MAN MAN NAG NAG 0.417476 0.979592
138 NDG GAL 0.415584 0.9375
139 NLC 0.415584 0.9375
140 GAL NDG 0.415584 0.9375
141 MMA MAN NAG MAN NAG NAG 0.414894 0.96
142 GAL A2G THR 0.413793 0.941176
143 JXD 0.413462 0.705882
144 HD4 0.411765 0.733333
145 TCG 0.409091 0.827586
146 GUM 0.408163 0.857143
147 57S 0.406977 0.733333
148 NAG BDP NAG BDP 0.405941 0.90566
149 BGC GAL NAG GAL FUC FUC 0.405941 0.938776
150 GLC GAL NAG GAL FUC FUC 0.405941 0.938776
151 NAG NAG BMA 0.404494 0.923077
152 NAG NDG BMA 0.404494 0.923077
153 NAG NAG BMA MAN NAG 0.403846 0.90566
154 NAG BDP 0.402439 0.9
155 AO3 0.402062 0.738462
156 NAA NAA AMI 0.402062 0.738462
157 NAG MAN BMA NDG MAN NAG GAL 0.401869 0.979592
158 GAL SIA NGA GAL 0.4 0.923077
159 UMG 0.4 0.857143
160 GC4 NAG 0.4 0.9
161 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.4 0.96
162 SIA GAL NGA GAL 0.4 0.923077
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: 1
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
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