Receptor
PDB id Resolution Class Description Source Keywords
1A78 2 Å NON-ENZYME: BINDING COMPLEX OF TOAD OVARY GALECTIN WITH THIO-DIGALACTOSE BUFO ARENARUM S-LECTIN CARBOHYDRATE BINDING COMPLEX (LECTIN/SACCHARIDE)
Ref.: SOLUBLE BETA-GALACTOSYL-BINDING LECTIN (GALECTIN) FROM TOAD OVARY: CRYSTALLOGRAPHIC STUDIES OF TWO PROTEIN-SUGAR COMPLEXES PROTEINS V. 40 378 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT A:136;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
TDG A:135;
B:135;
Valid;
Valid;
none;
none;
submit data
358.362 C12 H22 O10 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A78 2 Å NON-ENZYME: BINDING COMPLEX OF TOAD OVARY GALECTIN WITH THIO-DIGALACTOSE BUFO ARENARUM S-LECTIN CARBOHYDRATE BINDING COMPLEX (LECTIN/SACCHARIDE)
Ref.: SOLUBLE BETA-GALACTOSYL-BINDING LECTIN (GALECTIN) FROM TOAD OVARY: CRYSTALLOGRAPHIC STUDIES OF TWO PROTEIN-SUGAR COMPLEXES PROTEINS V. 40 378 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1GAN - NDG GAL n/a n/a
2 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3WUD Kd = 41 uM GLC GAL n/a n/a
2 1GAN - NDG GAL n/a n/a
3 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
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: TDG; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 TDG 1 1
2 1LL 1 1
3 TCB 0.568182 0.971429
4 GLC SGC 0.568182 0.971429
5 IPT 0.552632 0.810811
6 G0S LYS PRO LEU NH2 0.552632 0.861111
7 GLC MA1 0.543478 1
8 SMD 0.520833 0.894737
9 SGC SGC BGC 0.520833 0.971429
10 WZ1 0.510204 0.894737
11 GLC SSG SSG SGC 0.5 1
12 BGC SGC SGC GTM 0.471698 0.894737
13 BGC SSG SSG SGC MA3 0.471698 0.894737
14 GLC SSG SGC SGC MA3 0.471698 0.894737
15 MSX MAN 0.428571 0.944444
16 YDR 0.428571 0.971429
17 HTG 0.42 0.744186
18 SOG 0.411765 0.744186
19 WZ2 0.409836 0.894737
20 7K2 0.407407 0.75
21 GIV 0.405405 0.771429
22 GLA 0.405405 0.771429
23 GXL 0.405405 0.771429
24 ALL 0.405405 0.771429
25 BMA 0.405405 0.771429
26 GLC 0.405405 0.771429
27 GAL 0.405405 0.771429
28 WOO 0.405405 0.771429
29 MAN 0.405405 0.771429
30 BGC 0.405405 0.771429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A78; Ligand: TDG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1a78.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1A78; Ligand: TDG; Similar sites found: 168
This union binding pocket(no: 2) in the query (biounit: 1a78.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NPL AKG 0.0005494 0.47856 None
2 4ZSI GLP 0.002328 0.45232 None
3 3FW4 CAQ 0.005054 0.43918 None
4 1I82 BGC BGC 0.0002922 0.43639 None
5 3ZO7 K6H 0.00305 0.43507 None
6 4C1K PEP 0.008154 0.41938 None
7 4K55 H6P 0.003046 0.41694 None
8 4DSU BZI 0.004707 0.41373 None
9 4ZSI 4R1 0.01459 0.40832 None
10 5J8O 6GZ 0.0164 0.40822 None
11 4WUJ FMN 0.01069 0.40727 None
12 5SVV FMN 0.0146 0.40643 None
13 2IRY DGT 0.01756 0.40103 None
14 5DQ8 FLF 0.002631 0.46938 1.49254
15 3JU6 ANP 0.003559 0.43028 1.49254
16 5LJB RTL 0.01292 0.42083 1.49254
17 3QRC SCR 0.00002096 0.52651 2.23881
18 5MJA 7O3 0.00369 0.44117 2.23881
19 4TWL ASC 0.004499 0.42352 2.23881
20 3FSM 2NC 0.02132 0.41601 2.23881
21 5BV6 35G 0.01864 0.40439 2.23881
22 2V5X V5X 0.04979 0.40328 2.23881
23 1EWJ BLM 0.03948 0.40749 2.38095
24 4WN5 MVC 0.0006042 0.49545 2.6087
25 4KYS VIB 0.0006057 0.47324 2.98507
26 5IH9 6BF 0.01016 0.44789 2.98507
27 3AGC RCC 0.007457 0.4422 2.98507
28 1VYF OLA 0.009981 0.43321 2.98507
29 4QJP V1F 0.01849 0.40846 2.98507
30 2FXD DR7 0.02115 0.41906 3.0303
31 3S43 478 0.02124 0.41761 3.0303
32 3NWQ 2NC 0.01746 0.40934 3.0303
33 5KEW 6SB 0.002272 0.44195 3.19149
34 2QZT PLM 0.01547 0.42948 3.6036
35 5EPQ OLA 0.0006836 0.46982 3.73134
36 5H2U 1N1 0.007704 0.4227 3.73134
37 3NW7 LGV 0.03455 0.40887 3.73134
38 1DMY AZM 0.00764 0.40709 3.73134
39 4LCQ URQ 0.01317 0.40604 3.73134
40 4B0T ADP 0.02682 0.40273 3.73134
41 5OO5 UUA 0.001619 0.45669 4.03226
42 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.008403 0.4605 4.47761
43 5A65 TPP 0.001987 0.45564 4.47761
44 5ML3 DL3 0.007338 0.45374 4.47761
45 3LVW GSH 0.004933 0.45132 4.47761
46 4OPC FDA 0.02027 0.44791 4.47761
47 5IH1 6BQ 0.02205 0.44044 4.47761
48 2UVF AD0 0.006991 0.43426 4.47761
49 1ZB6 GST 0.01015 0.42306 4.47761
50 4QXB OGA 0.00751 0.42249 4.47761
51 4D1J DGJ 0.001176 0.42208 4.47761
52 1ZB6 DIN 0.01739 0.42001 4.47761
53 4G7A AZM 0.004535 0.41188 4.47761
54 2BMB PMM 0.01351 0.41134 4.47761
55 2JIG PD2 0.008388 0.40938 4.47761
56 5A3T MMK 0.02079 0.4064 4.47761
57 4QM9 CYS 0.002933 0.40332 4.47761
58 4M1U A2G MBG 0.006154 0.40153 4.47761
59 4IGQ THR M3L GLN 0.01587 0.40063 4.47761
60 3DJV C3P 0.01576 0.44946 4.83871
61 1UMZ BGC BGC XYS BGC XYS GAL 0.00006143 0.53084 5.22388
62 1U0A BGC BGC BGC BGC 0.0003263 0.49206 5.22388
63 1GP6 SIN 0.0019 0.46817 5.22388
64 1GP6 QUE 0.002026 0.46817 5.22388
65 1GP6 DH2 0.0019 0.46817 5.22388
66 5IXG OTP 0.008839 0.45629 5.22388
67 1YKD CMP 0.0056 0.42539 5.22388
68 2CER PGI 0.01589 0.42525 5.22388
69 4XV1 904 0.02762 0.41965 5.22388
70 5DKK FMN 0.006939 0.41951 5.22388
71 2R09 4IP 0.005098 0.41886 5.22388
72 5BVE 4VG 0.04858 0.41642 5.22388
73 1CZA G6P 0.009143 0.41286 5.22388
74 1M0W ANP 0.01222 0.41133 5.22388
75 3AAQ ARU 0.04459 0.41036 5.22388
76 2FCU AKG 0.0127 0.40656 5.22388
77 5JFS 6K0 0.03465 0.40582 5.22388
78 4DE9 VTP 0.003147 0.46046 5.97015
79 4QRH 0O2 0.009899 0.42371 5.97015
80 3S7O LBV 0.0297 0.41828 5.97015
81 4QDC ASD 0.007865 0.41442 5.97015
82 3H22 B53 0.01121 0.41299 5.97015
83 4P7X YCP 0.01518 0.40886 5.97015
84 4P7X AKG 0.01518 0.40886 5.97015
85 3F5K CE5 0.02295 0.40618 5.97015
86 5W4W 9WG 0.03523 0.40046 5.97015
87 1KGI T4A 0.003251 0.44772 6.29921
88 4RFR RHN 0.001119 0.47451 6.71642
89 5VNF VAL THR SER VAL VAL 0.0005242 0.47302 6.71642
90 2I74 MAN MAN MAN MAN 0.0009149 0.46379 6.71642
91 1EM6 CP4 0.02768 0.45067 6.71642
92 5JSP DQY 0.001566 0.44568 6.71642
93 1ZM1 BGC BGC BGC 0.002977 0.43908 6.71642
94 4X6F 3XU 0.007685 0.43622 6.71642
95 3TYZ XHP 0.01528 0.42318 6.71642
96 3TYZ PAB 0.01713 0.42318 6.71642
97 4HIA FMN 0.01423 0.42143 6.71642
98 5AMV ADA ADA ADA 0.01567 0.417 6.71642
99 4RYV ZEA 0.008319 0.41342 6.71642
100 4P25 FUC GAL NAG FUC 0.01255 0.40881 6.71642
101 4H2V AMP 0.001507 0.47588 7.27273
102 5FXD H7Y 0.0005414 0.49502 7.46269
103 1KQW RTL 0.00164 0.46828 7.46269
104 4MLO PAM 0.001947 0.45662 7.46269
105 5DUB GLY 5GG GLY ALA 0.001778 0.45072 7.46269
106 4ZU4 4TG 0.007853 0.41773 7.46269
107 4OCX MT1 0.01148 0.41037 7.46269
108 5FL5 82E 0.008675 0.40956 7.46269
109 1NE6 SP1 0.01698 0.40841 7.46269
110 4COQ SAN 0.00338 0.40172 7.46269
111 5DJT FMN 0.01589 0.40296 8.19672
112 5HA0 LTD 0.003421 0.45173 8.20895
113 3ILR SGN 0.0485 0.40351 8.20895
114 5FBN 5WF 0.02954 0.40169 8.20895
115 3A5Z KAA 0.03889 0.40131 8.20895
116 4MNS 2AX 0.002702 0.47886 8.95522
117 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.004626 0.46085 8.95522
118 4P8K 38C 0.009102 0.45887 8.95522
119 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.01404 0.43677 8.95522
120 5ENQ 5QE 0.01774 0.42388 8.95522
121 2GJ5 VD3 0.01126 0.42265 8.95522
122 5BU3 4W9 0.009436 0.42067 8.95522
123 2QL9 CIT 0.007118 0.4142 8.95522
124 2IGA XX2 0.009482 0.40855 8.95522
125 5J75 6GQ 0.007983 0.40786 8.95522
126 3CMJ SRT 0.006056 0.40004 8.95522
127 4BVM VCA 0.004821 0.43934 9.02256
128 4BVM PLM 0.004497 0.43934 9.02256
129 4B7P 9UN 0.04065 0.41046 9.70149
130 5EYP LOC 0.01538 0.40432 9.70149
131 5VC5 96M 0.0008487 0.48474 10.4478
132 3MTX PGT 0.003262 0.45983 10.4478
133 4MP8 NAD 0.004921 0.45918 10.4478
134 5IXH OTP 0.01005 0.44641 10.4478
135 4WOE ADP 0.009531 0.4295 10.4478
136 4YZC STU 0.02673 0.41334 10.4478
137 1V08 NTZ 0.01278 0.41 10.4478
138 3FON VAL ASN ASP ILE PHE GLU ALA ILE 0.02834 0.41384 11
139 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02145 0.42013 11.1111
140 5W0N UPU 0.006922 0.42146 11.194
141 5HES 032 0.01941 0.40794 11.194
142 2Q0D ATP 0.008209 0.44819 11.9403
143 2CET PGI 0.01069 0.43062 11.9403
144 5H2D ERG 0.02309 0.40871 11.9403
145 5MBC FMN 0.01863 0.40327 11.9403
146 4WW7 AMP 0.01372 0.42606 12.6866
147 4OLT GCS GCS GCS GCS GCS GCS 0.0225 0.41407 12.6866
148 5HV0 AKG 0.008261 0.41257 12.6866
149 3NB0 G6P 0.008138 0.41006 13.4328
150 4P5Z Q7M 0.0257 0.40995 13.4328
151 4BVA T3 0.03444 0.40486 13.4328
152 5DXI TRE 0.006508 0.41576 14.1791
153 4NG2 OHN 0.01953 0.40668 14.1791
154 4Q0L V14 0.01744 0.40914 14.9254
155 5MZI FAD 0.03363 0.43149 15.6716
156 5MZI FYK 0.03438 0.43149 15.6716
157 4ORM 2V6 0.04749 0.40556 15.6716
158 4ORM FMN 0.04749 0.40556 15.6716
159 4ORM ORO 0.04749 0.40556 15.6716
160 1ZNY GDP 0.01182 0.40156 16.4179
161 3VQ2 LP4 LP5 MYR DAO 0.003504 0.46531 20.1493
162 4USF 6UI 0.01204 0.41942 21.6418
163 2OBD PCW 0.0238 0.41031 21.6418
164 1QKQ MAN 0.00000001596 0.71867 26.1194
165 1JGU HBC 0.002246 0.43301 26.8657
166 5W10 CMP 0.007447 0.42692 27.6119
167 3VV1 GAL FUC 0.0000000003317 0.7971 32.8358
168 3M3E GAL A2G NPO 0.00000002105 0.68983 35.0746
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