Receptor
PDB id Resolution Class Description Source Keywords
4Y24 2.32 Å NON-ENZYME: BINDING COMPLEX OF HUMAN GALECTIN-1 AND TD-139 HOMO SAPIENS COMPLEX GALECTIN-1 TDG TD-139 SUGAR BINDING 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:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 0.22 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
4Y24 2.32 Å NON-ENZYME: BINDING COMPLEX OF HUMAN GALECTIN-1 AND TD-139 HOMO SAPIENS COMPLEX GALECTIN-1 TDG TD-139 SUGAR BINDING 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4XBL Kd = 340 uM GAL NAG n/a n/a
2 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 4XBL Kd = 340 uM GAL NAG n/a n/a
2 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
3 3OYW Kd = 78 uM TDG C12 H22 O10 S C([C@@H]1[....
4 2ZKN - GAL BGC n/a n/a
5 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
6 3OY8 Kd = 220 uM GAL GCO n/a n/a
7 1SLC - NAG MAN GAL BMA NDG MAN NAG GAL n/a n/a
8 1SLB - NAG MAN GAL MAN MAN NAG GAL n/a n/a
9 1SLT - NDG GAL n/a n/a
10 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
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 : 4Y24; Ligand: TD2; Similar sites found: 139
This union binding pocket(no: 1) in the query (biounit: 4y24.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.002719 0.4466 None
2 1N07 FMN 0.01476 0.42095 None
3 3KFF XBT 0.007803 0.41557 None
4 3KFF ZBT 0.007803 0.41557 None
5 1R87 XYP XYP XYP 0.008841 0.41253 None
6 1DZK PRZ 0.001845 0.41144 None
7 1UYY BGC BGC 0.003431 0.41024 None
8 3FW4 CAQ 0.0235 0.40317 None
9 2BOS GLA GAL 0.007465 0.40127 None
10 1U0A BGC BGC BGC BGC 0.0002209 0.45151 1.2987
11 3MVH WFE 0.00345 0.44914 1.2987
12 5ML3 DL3 0.005345 0.44812 1.34228
13 4K55 H6P 0.00005538 0.52344 1.6129
14 1N5S ADL 0.001564 0.41511 1.78571
15 5VC5 96M 0.00184 0.45987 1.94805
16 4DSU BZI 0.001628 0.45737 1.94805
17 3KRR DQX 0.01163 0.44879 1.94805
18 5IXG OTP 0.01456 0.43313 1.94805
19 3MTX PGT 0.03148 0.40294 1.98676
20 5FUI APY 0.004172 0.42898 2.27273
21 4K3H 1OM 0.01519 0.40484 2.54237
22 5DQ8 FLF 0.002131 0.45181 2.5974
23 5EW9 5VC 0.02161 0.44985 2.5974
24 3E9I XAH 0.02036 0.41022 2.5974
25 5JKG 6LF 0.03746 0.40426 2.5974
26 4EE7 PIS 0.01226 0.40295 2.5974
27 1ZB6 GST 0.03014 0.40156 2.5974
28 4ZU4 4TG 0.0009808 0.4232 2.7027
29 4F4P 0SB 0.003145 0.47668 3.24675
30 2YG2 S1P 0.002323 0.44821 3.24675
31 2YG2 FLC 0.002935 0.44821 3.24675
32 3A7R LAQ 0.01472 0.42433 3.24675
33 4HN1 TYD 0.01217 0.40178 3.24675
34 1Y7P RIP 0.002032 0.44595 3.58744
35 3QRC SCR 0.0000006045 0.45221 3.8961
36 4L3L 5FI 0.005714 0.43811 3.8961
37 3G08 FEE 0.0154 0.43734 3.8961
38 4ORM ORO 0.02929 0.42809 3.8961
39 4ORM FMN 0.02929 0.42809 3.8961
40 4ORM 2V6 0.02929 0.42809 3.8961
41 5EPQ OLA 0.007996 0.41259 3.8961
42 2AXR ABL 0.0148 0.40621 3.8961
43 4RYV ZEA 0.009055 0.40323 3.8961
44 5KEW 6SB 0.00758 0.41868 4.16667
45 4YZC STU 0.00295 0.46026 4.54545
46 1RE8 BD2 0.02121 0.42362 4.54545
47 4QTB 38Z 0.01896 0.41052 4.54545
48 5F3I 5UJ 0.0484 0.41039 4.54545
49 4V24 GYR 0.01696 0.40883 4.54545
50 5XDT ZI7 0.01997 0.40807 4.54545
51 3FW3 ETS 0.0091 0.40313 4.54545
52 5LUN OGA 0.01584 0.40035 4.54545
53 4MNS 2AX 0.001236 0.49151 5.19481
54 2A1L PCW 0.002453 0.47197 5.19481
55 2XMY CDK 0.0293 0.42748 5.19481
56 5KJW 53C 0.005542 0.4244 5.19481
57 5EWK P34 0.006725 0.42133 5.19481
58 1U6R ADP 0.008538 0.41326 5.19481
59 5D9G GLU ASN LEU TYR PHE GLN 0.007942 0.41039 5.19481
60 5HES 032 0.01927 0.40147 5.53746
61 2VDF OCT 0.00005075 0.55403 5.84416
62 4XV1 904 0.001558 0.47068 5.84416
63 4WOE ADP 0.006353 0.42244 5.84416
64 5VNF VAL THR SER VAL VAL 0.002907 0.42176 5.84416
65 2GQS C2R 0.001694 0.42001 5.84416
66 1ZM1 BGC BGC BGC 0.001475 0.41878 5.84416
67 4ZTD ALA GLY ALA GLY ALA 0.0136 0.4074 5.84416
68 4ZOM 4Q3 0.04396 0.40155 5.84416
69 1VBR XYS XYP 0.01214 0.40152 5.84416
70 2OVW CBI 0.01581 0.4004 5.84416
71 5F6U 5VK 0.004613 0.43308 6.49351
72 2HZQ STR 0.01039 0.41141 6.49351
73 2R5V HHH 0.007345 0.40123 6.49351
74 2FXD DR7 0.01624 0.4152 7.07071
75 1ODM ASV 0.001014 0.46945 7.14286
76 3G5D 1N1 0.00804 0.4525 7.14286
77 5FBN 5WF 0.007173 0.43814 7.14286
78 5J75 6GQ 0.002333 0.4358 7.14286
79 4Q0L V14 0.01002 0.42168 7.14286
80 3JQ3 ADP 0.005383 0.4138 7.14286
81 3PUR 2HG 0.008998 0.41312 7.14286
82 1FH8 XYP XIF 0.005643 0.40715 7.14286
83 3H7J PPY 0.003825 0.40633 7.14286
84 1OUK 084 0.00254 0.50267 7.79221
85 2GJ5 VD3 0.003654 0.45663 7.79221
86 2QZ3 XYP XYP XYP 0.008749 0.41828 7.79221
87 2VFT SOR 0.005232 0.41437 7.79221
88 4DE9 VTP 0.01987 0.412 7.79221
89 4M1U MBG A2G 0.02126 0.40247 7.79221
90 2P7Q GG6 0.006749 0.40303 8.27068
91 3RI1 3RH 0.01015 0.4214 8.44156
92 1BHX ASP PHE GLU GLU ILE 0.004789 0.41617 8.44156
93 3KV5 OGA 0.00695 0.41611 8.44156
94 4TW7 37K 0.0164 0.41099 8.59375
95 1Y2F WAI 0.01313 0.40559 8.63309
96 3L9R L9R 0.01398 0.42655 9.09091
97 4OCT AKG 0.003048 0.42533 9.09091
98 1B3X XYP XYP XYP 0.006746 0.41165 9.09091
99 4ZH7 FUC GAL NAG GAL FUC 0.007742 0.40642 9.09091
100 5UR1 YY9 0.02754 0.40476 9.09091
101 3L9R L9Q 0.03667 0.40171 9.09091
102 4FFG 0U8 0.0005866 0.47093 9.74026
103 4P25 FUC GAL NAG FUC 0.004019 0.42898 9.74026
104 4XIZ LPP 0.0128 0.42411 9.74026
105 5A5W GUO 0.02102 0.42026 9.74026
106 4RFR RHN 0.008013 0.41653 9.74026
107 1MJJ HAL 0.02382 0.40147 9.74026
108 1I82 BGC BGC 0.004216 0.4009 9.74026
109 2PYW ADP 0.01154 0.41066 10.3896
110 5IH9 6BF 0.03603 0.40315 10.3896
111 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0001204 0.44254 10.6195
112 4WW7 AMP 0.003984 0.43496 11.039
113 5U98 1KX 0.004128 0.45714 11.1111
114 5L2J 70E 0.002629 0.48664 11.2245
115 5L2J 6UL 0.002481 0.48664 11.2245
116 1OFL NGK GCD 0.0006199 0.47432 11.6883
117 2XG5 EC5 0.003041 0.44163 11.6883
118 2XG5 EC2 0.003041 0.44163 11.6883
119 3KL3 GCU 0.01114 0.43297 11.6883
120 1ZIN AP5 0.04805 0.40043 11.6883
121 2CDO GAL AAL GAL AAL GAL AAL 0.00005505 0.5278 12.3377
122 5IXH OTP 0.01675 0.42728 12.3377
123 2AGC DAO 0.005989 0.41627 12.3377
124 1Z03 OCH 0.007718 0.4158 12.3377
125 5W10 CMP 0.01252 0.40714 12.3377
126 3ESS 18N 0.01551 0.40403 12.3377
127 1NKI PPF 0.008367 0.41407 12.5926
128 3M3E GAL A2G NPO 0.000002916 0.47373 12.987
129 5FU3 BGC BGC BGC 0.003492 0.43615 13.2075
130 4FE2 AIR 0.004832 0.41599 13.6364
131 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 0.03078 0.41246 13.6364
132 3SCM LGN 0.01509 0.43853 14.2857
133 1P0Z FLC 0.01175 0.40915 15.5844
134 5G41 AP5 0.04905 0.4042 19.4805
135 1UMZ BGC BGC XYS BGC XYS GAL 0.001522 0.43341 23.3766
136 3A16 PXO 0.001781 0.45257 24.026
137 3RGA LSB 0.003435 0.40042 26.6234
138 1QKQ MAN 0.00000006847 0.70171 29.5775
139 3VV1 GAL FUC 0.000000008038 0.72962 32.4675
Pocket No.: 2; Query (leader) PDB : 4Y24; Ligand: TD2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4y24.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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