Receptor
PDB id Resolution Class Description Source Keywords
5H9P 2.04 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN GALECTIN-3 CRD IN COMPLEX WITH TD HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TDG) PI-ARGININE INTERACTIONBINDING 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 A:301;
Valid;
none;
Kd = 0.068 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
5H9P 2.04 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN GALECTIN-3 CRD IN COMPLEX WITH TD HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TDG) PI-ARGININE INTERACTIONBINDING 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 199 families.
1 4XBN Kd = 93 uM GAL NAG n/a n/a
2 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
3 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
13 4R9D - LAT C12 H22 O11 C([C@@H]1[....
14 1KJL Kd = 67 uM GAL NAG n/a n/a
15 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
16 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
17 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
18 4R9C - LAT C12 H22 O11 C([C@@H]1[....
19 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
20 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
21 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
22 3AYE - LAT C12 H22 O11 C([C@@H]1[....
23 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
24 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
25 2NMO Kd = 260 uM GAL BGC n/a n/a
26 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
27 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
28 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
29 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
30 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
31 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
32 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
33 4XBN Kd = 93 uM GAL NAG n/a n/a
34 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
35 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
36 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
37 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
50% Homology Family (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
13 4R9D - LAT C12 H22 O11 C([C@@H]1[....
14 1KJL Kd = 67 uM GAL NAG n/a n/a
15 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
16 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
17 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
18 4R9C - LAT C12 H22 O11 C([C@@H]1[....
19 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
20 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
21 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
22 3AYE - LAT C12 H22 O11 C([C@@H]1[....
23 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
24 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
25 2NMO Kd = 260 uM GAL BGC n/a n/a
26 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
27 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
28 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
29 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
30 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
31 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
32 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
33 2D6N - GAL NAG n/a n/a
34 2D6M - LBT C12 H22 O11 C([C@@H]1[....
35 2D6O - NAG GAL GAL NAG n/a n/a
36 4XBN Kd = 93 uM GAL NAG n/a n/a
37 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
38 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
39 5DG2 - GAL GLC n/a n/a
40 5EWS - GAL BGC n/a n/a
41 4XBL Kd = 340 uM GAL NAG n/a n/a
42 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
43 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
44 3OY8 Kd = 220 uM GAL GCO n/a n/a
45 2EAL - GAL NGA A2G n/a n/a
46 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
47 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
48 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
49 2ZHM - NAG GAL GAL NAG GAL n/a n/a
50 2EAK - LBT C12 H22 O11 C([C@@H]1[....
51 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
52 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
53 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
54 4XBQ Kd = 270 uM GAL NAG n/a n/a
55 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
56 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
57 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
58 3VKO - SIA GAL NAG n/a n/a
59 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
60 5T7T Kd = 2.1 uM GAL NAG n/a n/a
61 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
62 3WV6 - GAL BGC n/a n/a
63 3NV2 - GAL NDG n/a n/a
64 3NV4 - SIA GAL BGC n/a n/a
65 3NV3 - GAL NAG MAN n/a n/a
66 3WUD Kd = 41 uM GLC GAL n/a n/a
67 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
68 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
69 2GAL - GAL C6 H12 O6 C([C@@H]1[....
70 4GAL - GAL BGC n/a n/a
71 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
72 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
73 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
74 5GAL - NAG GAL n/a n/a
75 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
76 1GAN - NDG GAL n/a n/a
77 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
78 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
79 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
80 5DUX Kd = 380 uM LAT FUC n/a n/a
81 4WVV - LBT C12 H22 O11 C([C@@H]1[....
82 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
83 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
84 5CBL - LAT C12 H22 O11 C([C@@H]1[....
85 4YM2 Kd = 1400 uM SGA BGC n/a n/a
86 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
87 4YM1 Kd = 580 uM LAT FUC n/a n/a
88 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
89 1WLD - GAL BGC n/a n/a
90 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
91 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
92 1SLB - NAG MAN GAL MAN MAN NAG GAL n/a n/a
93 1SLT - NDG GAL n/a n/a
94 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TD2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TD2 1 1
2 TGZ 0.891892 0.96875
3 5KS 0.693333 1
4 5KT 0.620253 0.920635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9P; Ligand: TD2; Similar sites found: 133
This union binding pocket(no: 1) in the query (biounit: 5h9p.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QRC SCR 0.0000003318 0.62869 None
2 5ML3 DL3 0.001643 0.48558 None
3 5FBN 5WF 0.007577 0.44627 None
4 1Y0G 8PP 0.01659 0.43596 None
5 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0001055 0.42618 None
6 3ZO7 K6H 0.003843 0.41689 None
7 3KFF ZBT 0.007136 0.41214 None
8 3KFF XBT 0.007136 0.41214 None
9 1P0Z FLC 0.008626 0.41071 None
10 5A65 TPP 0.02257 0.40455 None
11 3ZW2 NAG GAL FUC 0.01551 0.40081 None
12 5F3I 5UJ 0.008219 0.46124 1.89873
13 1Y7P RIP 0.001357 0.45119 1.89873
14 5JKG 6LF 0.02378 0.42262 1.89873
15 2RKV ZBA 0.03975 0.41037 2.53165
16 2RKV COA 0.03633 0.40949 2.53165
17 5HCF BGC 0.006926 0.40594 2.53165
18 1Z03 OCH 0.009886 0.40525 2.53165
19 4FFG 0U8 0.01117 0.40502 2.53165
20 4MLO PAM 0.01698 0.40332 2.53165
21 1UYY BGC BGC 0.001326 0.44758 3.05344
22 2XMY CDK 0.0003463 0.54514 3.16456
23 4YZC STU 0.00388 0.46425 3.16456
24 1ZB6 GST 0.004749 0.45202 3.16456
25 1ZB6 DIN 0.004716 0.45079 3.16456
26 4DE9 VTP 0.02403 0.41583 3.16456
27 1ZM1 BGC BGC BGC 0.0004445 0.42703 3.79747
28 5KJW 53C 0.004477 0.42556 3.79747
29 3PE2 E1B 0.03134 0.42235 3.79747
30 4KYS VIB 0.007033 0.41244 3.79747
31 4PFC 2QX 0.03106 0.40481 3.79747
32 1KGI T4A 0.00602 0.43919 3.93701
33 4ZU4 4TG 0.001607 0.40331 4.05405
34 3LKJ LKJ 0.0403 0.40487 4.25532
35 2XK9 XK9 0.04785 0.42839 4.43038
36 2VFT SOR 0.003658 0.41062 4.43038
37 3H7J PPY 0.001921 0.40497 4.43038
38 3ACL 3F1 0.01819 0.40385 4.43038
39 5TV6 PML 0.01353 0.40126 4.43038
40 2P7Q GG6 0.004407 0.42514 4.51128
41 5XDT ZI7 0.00685 0.44083 4.54545
42 4F4P 0SB 0.002085 0.49708 5.06329
43 3SAO NKN 0.01009 0.41005 5.06329
44 3W8X FTK 0.01539 0.40328 5.06329
45 4NS0 PIO 0.001443 0.45571 5.26316
46 4WW7 AMP 0.002219 0.45808 5.6962
47 2QK4 ATP 0.004334 0.4255 5.6962
48 4ZSI 4R1 0.000534 0.41703 5.6962
49 4XV1 904 0.03584 0.40873 5.6962
50 5LRT ADP 0.02905 0.40498 5.6962
51 4ZSI GLP 0.001883 0.40047 5.6962
52 4JH6 FCN 0.00254 0.42432 5.7971
53 2I74 MAN MAN MAN MAN 0.005569 0.40856 6.32911
54 5J3Z 6FQ 0.01619 0.40453 6.64062
55 4K55 H6P 0.002211 0.45045 6.96203
56 1LSH PLD 0.009263 0.43665 6.96203
57 5EPQ OLA 0.006735 0.42563 6.96203
58 1N07 FMN 0.03421 0.40984 6.96203
59 5UIU 8CG 0.03674 0.40472 6.96203
60 4XIZ LPP 0.009504 0.43981 7.14286
61 4QXB OGA 0.001974 0.43125 7.59494
62 3JQ3 ADP 0.001901 0.42017 7.59494
63 2CWH NDP 0.0256 0.41315 7.59494
64 2CWH PYC 0.03112 0.41315 7.59494
65 4RYV ZEA 0.0003067 0.45378 7.74194
66 2Y8L ADP 0.03309 0.42637 8.04598
67 5DJT FMN 0.02482 0.40069 8.19672
68 1UMZ BGC BGC XYS BGC XYS GAL 0.002525 0.42325 8.22785
69 4DSU BZI 0.006981 0.41367 8.22785
70 1URX AAL GAL AAL GLA 0.01819 0.40182 8.22785
71 2XIQ MLC 0.04382 0.40176 8.22785
72 5FUI APY 0.0003516 0.48569 8.33333
73 2HRL SIA GAL SIA BGC NGA CEQ 0.005464 0.41038 8.66142
74 2BOS GLA GAL GLC 0.001804 0.42965 8.82353
75 2BOS GLA GAL 0.003174 0.41477 8.82353
76 1OFL NGK GCD 0.0002664 0.48867 8.86076
77 1M15 ARG 0.004641 0.4577 8.86076
78 1M15 ADP 0.004641 0.4577 8.86076
79 1ODM ASV 0.006255 0.43991 8.86076
80 5GM9 CBK 0.01146 0.43301 8.86076
81 3E9I XAH 0.02415 0.4145 8.86076
82 3FW4 CAQ 0.02178 0.41297 8.86076
83 4IAW LIZ 0.006837 0.40499 8.86076
84 5FU3 BGC BGC BGC 0.0007289 0.46424 9.43396
85 4P25 FUC GAL NAG FUC 0.004986 0.4343 9.49367
86 3NZ1 3NY 0.003994 0.43235 9.49367
87 4WOE ADP 0.00371 0.43077 9.49367
88 1I7E IBS 0.008567 0.412 9.49367
89 2VDF OCT 0.00004683 0.50831 10.1266
90 3OV6 MK0 0.005662 0.44931 10.1266
91 4Q0L V14 0.02212 0.41121 10.1266
92 3K4Z CBI 0.0007826 0.40997 10.1266
93 4U0W 16G 0.0007585 0.4047 10.1266
94 5F6U 5VK 0.006683 0.40668 10.1911
95 1N5S ADL 0.0009254 0.41069 10.7143
96 4FHD 0TT 0.009694 0.43814 10.7595
97 4FHD EEM 0.009694 0.43814 10.7595
98 5UR1 YY9 0.01992 0.42019 10.7595
99 4OYA 1VE 0.03747 0.42912 11.3924
100 4QB6 GCU XYP 0.01597 0.40001 11.5854
101 2CDO GAL AAL GAL AAL GAL AAL 0.0001817 0.49789 12.0253
102 1U0A BGC BGC BGC BGC 0.0002151 0.43952 12.0253
103 5A3T MMK 0.01249 0.43103 12.0253
104 5ALC TIQ 0.02725 0.41045 12.0253
105 3TKI S25 0.04758 0.41667 12.6582
106 2RDE C2E 0.01308 0.40681 12.6582
107 5KEW 6SB 0.0009548 0.4583 13.8298
108 5VNF VAL THR SER VAL VAL 0.004964 0.42262 13.9241
109 5JSP DQY 0.01037 0.40956 13.9241
110 3EEB IHP 0.01594 0.40676 13.9241
111 5HV0 AKG 0.01974 0.40002 13.9241
112 4D52 GIV 0.01222 0.41208 15.8228
113 3MTX PGT 0.01252 0.4322 15.894
114 3A5Y KAA 0.003182 0.45521 16.4557
115 3A7R LAQ 0.03024 0.41591 16.4557
116 1I82 BGC BGC 0.007474 0.41319 16.4557
117 3A16 PXO 0.005026 0.42667 17.0886
118 5J75 6GQ 0.006083 0.42567 18.9873
119 3WG3 A2G GAL NAG FUC 0.00000001886 0.68728 21.519
120 2R0H CTO 0.00002531 0.53685 22.1519
121 5A5W GUO 0.02648 0.42293 24.0506
122 3M3E GAL A2G NPO 0.00000004391 0.56626 25.3165
123 1WW5 SGA BGC 0.000006156 0.54451 26.5823
124 3WUC GLC GAL 0.000003781 0.60259 27.7372
125 2G30 ALA ALA PHE 0.000007389 0.5887 28.481
126 1QKQ MAN 0.00000003667 0.72007 33.8028
127 3VV1 GAL FUC 0.00000000007281 0.85303 37.9747
128 5GLT BGC GAL NAG GAL 0.00000000005458 0.67229 44.3038
129 3OYW TDG 0.000000001148 0.74117 48.5075
130 1GZW GAL BGC 0.0000000308 0.7093 48.5075
131 1W6P NDG GAL 0.00000000376 0.77825 49.2537
132 1W6O LAT 0.0000000502 0.69243 49.2537
133 1W6M GAL 0.0000000443 0.47718 49.2537
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