Receptor
PDB id Resolution Class Description Source Keywords
3OYW 2.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-1 IN COMPLEX WITH THIODIGALACTOSIDE HOMO SAPIENS CARBOHYDRATE BINDING PROTEIN GALECTIN LACTOBIONIC ACID
Ref.: GALECTIN INHIBITORY DISACCHARIDES PROMOTE TUMOUR IM A BREAST CANCER MODEL CANCER LETT. 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TDG A:600;
B:601;
Valid;
Valid;
none;
none;
Kd = 78 uM
358.362 C12 H22 O10 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OYW 2.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-1 IN COMPLEX WITH THIODIGALACTOSIDE HOMO SAPIENS CARBOHYDRATE BINDING PROTEIN GALECTIN LACTOBIONIC ACID
Ref.: GALECTIN INHIBITORY DISACCHARIDES PROMOTE TUMOUR IM A BREAST CANCER MODEL CANCER LETT. 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3OYW Kd = 78 uM TDG C12 H22 O10 S C([C@@H]1[....
2 2ZKN - GAL BGC n/a n/a
3 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
4 3OY8 Kd = 220 uM GAL GCO 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 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1C1L - GAL BGC n/a n/a
2 2YMZ Ka = 6000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
3 3OYW Kd = 78 uM TDG C12 H22 O10 S C([C@@H]1[....
4 2ZKN - GAL BGC n/a n/a
5 1WLW - GAL GLC n/a n/a
6 1IS3 - LAT C12 H22 O11 C([C@@H]1[....
7 1SLC - NAG MAN GAL BMA NDG 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 : 3OYW; 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: 3oyw.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OYW; Ligand: TDG; Similar sites found: 210
This union binding pocket(no: 2) in the query (biounit: 3oyw.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N07 FMN 0.004186 0.45887 None
2 4J6W CTP 0.005293 0.45087 None
3 1KGI T4A 0.004523 0.44564 None
4 5W4W 9WG 0.01226 0.43145 None
5 1S4M LUM 0.01372 0.42494 None
6 5KEW 6SB 0.005366 0.42096 None
7 5DQ8 FLF 0.02022 0.41984 None
8 1NB9 ADP 0.02803 0.41969 None
9 1NB9 RBF 0.02803 0.41969 None
10 1URX AAL GAL AAL GLA 0.00846 0.4185 None
11 3KFF XBT 0.005308 0.41838 None
12 3KFF ZBT 0.005308 0.41838 None
13 3U7S 017 0.01813 0.41575 None
14 3FW3 ETS 0.003585 0.41177 None
15 3FW4 CAQ 0.02451 0.41027 None
16 3MTX PGT 0.034 0.40886 None
17 1DZK PRZ 0.001435 0.40456 None
18 5ML3 DL3 0.003511 0.46773 1.49254
19 3W68 VIV 0.007707 0.43199 1.49254
20 5IXG OTP 0.02447 0.42917 1.49254
21 5MBC FMN 0.007295 0.42388 1.49254
22 3MVH WFE 0.01689 0.42279 1.49254
23 1X0P FAD 0.01036 0.41408 1.49254
24 4K55 H6P 0.0001152 0.44131 1.6129
25 4NG2 OHN 0.02779 0.40599 1.76991
26 1N5S ADL 0.001424 0.40729 1.78571
27 5VC5 96M 0.001656 0.47321 2.23881
28 4ZSI GLP 0.001368 0.46043 2.23881
29 3KRR DQX 0.03111 0.43318 2.23881
30 4ZSI 4R1 0.006935 0.42499 2.23881
31 4LIT AKG 0.00421 0.41454 2.23881
32 5JSP DQY 0.004629 0.41218 2.23881
33 5DYO FLU 0.003154 0.40924 2.23881
34 5DKK FMN 0.01835 0.40918 2.23881
35 1Y7P RIP 0.003899 0.40609 2.23881
36 4CSV STI 0.02817 0.40276 2.23881
37 4HWT 1B2 0.02414 0.40132 2.23881
38 4ZU4 4TG 0.003047 0.44295 2.98507
39 1OLM VTQ 0.01174 0.42851 2.98507
40 1JJE BYS 0.01837 0.40915 2.98507
41 1U0A BGC BGC BGC BGC 0.0001751 0.50524 3.73134
42 2DKH 3HB 0.009313 0.44785 3.73134
43 3A7R LAQ 0.008184 0.44674 3.73134
44 5A89 ADP 0.0201 0.43136 3.73134
45 5A89 FMN 0.0201 0.43136 3.73134
46 1DY4 SNP 0.03803 0.42754 3.73134
47 4L4J NAG NAG BMA MAN NAG 0.003191 0.4257 3.73134
48 2IUW AKG 0.004721 0.42368 3.73134
49 3BJK CIT 0.039 0.40674 3.73134
50 3O2K DST 0.01223 0.40075 3.73134
51 3QRC SCR 0.0000001821 0.62762 4.47761
52 1GP6 SIN 0.0005954 0.49308 4.47761
53 1GP6 DH2 0.0005954 0.49308 4.47761
54 1GP6 QUE 0.000643 0.49308 4.47761
55 3MF2 AMP 0.001277 0.47229 4.47761
56 3Q8G PEE 0.005297 0.47195 4.47761
57 4P5Z Q7M 0.003781 0.46599 4.47761
58 4MP8 NAD 0.007713 0.45029 4.47761
59 3G08 FEE 0.01313 0.44978 4.47761
60 5MZI FYK 0.02043 0.44368 4.47761
61 5MZI FAD 0.01991 0.44368 4.47761
62 3QP8 HL0 0.005009 0.4321 4.47761
63 1M15 ARG 0.02002 0.42354 4.47761
64 1M15 ADP 0.02002 0.42354 4.47761
65 5EPQ OLA 0.00806 0.4217 4.47761
66 3Q60 ATP 0.01094 0.41502 4.47761
67 3EEB IHP 0.01547 0.40741 4.47761
68 1NYW DAU 0.02029 0.40519 4.47761
69 2P7Q GG6 0.006041 0.41844 4.51128
70 5XDT ZI7 0.01668 0.42045 4.54545
71 3PQB VGP 0.00235 0.4568 4.79042
72 5DEY 59T 0.0007065 0.51918 5.22388
73 2XK9 XK9 0.002313 0.47516 5.22388
74 5HCY 60D 0.004185 0.46886 5.22388
75 1IF7 SBR 0.01331 0.46698 5.22388
76 5J75 6GQ 0.002476 0.44518 5.22388
77 4EIP FAD 0.01482 0.44296 5.22388
78 4EIP K2C 0.01482 0.44296 5.22388
79 5BYZ 4WE 0.01106 0.43384 5.22388
80 3KA2 2NC 0.03077 0.4267 5.22388
81 4NM5 ADP 0.01225 0.42156 5.22388
82 3A5Y KAA 0.01411 0.42145 5.22388
83 1VJY 460 0.02018 0.42108 5.22388
84 3FSM 2NC 0.02674 0.41779 5.22388
85 2I74 MAN MAN MAN MAN 0.00404 0.41459 5.22388
86 2W5F XYP XYP XYP 0.008334 0.40886 5.22388
87 5HES 032 0.02388 0.40493 5.22388
88 3RGA LSB 0.001397 0.40325 5.22388
89 2QL9 CIT 0.002695 0.40165 5.22388
90 3CMJ SRT 0.01531 0.40088 5.22388
91 2XMY CDK 0.001002 0.51893 5.97015
92 4MNS 2AX 0.006368 0.46338 5.97015
93 2X4Z X4Z 0.00439 0.45899 5.97015
94 5VNF VAL THR SER VAL VAL 0.0009132 0.45855 5.97015
95 3LVW GSH 0.005198 0.45739 5.97015
96 2Y88 2ER 0.005215 0.45732 5.97015
97 2OFV 242 0.0132 0.43441 5.97015
98 5H9Y BGC BGC BGC BGC 0.0087 0.41789 5.97015
99 4QDC ASD 0.01052 0.41586 5.97015
100 3W8X FAD 0.04961 0.41193 5.97015
101 5MW8 ATP 0.01972 0.41083 5.97015
102 5C03 AGS 0.0149 0.4102 5.97015
103 5DXT 5H5 0.02309 0.40231 5.97015
104 5EOB 5QQ 0.003859 0.47886 6.71642
105 1ZM1 BGC BGC BGC 0.001459 0.45902 6.71642
106 4GJ3 0XP 0.0118 0.43234 6.71642
107 2AXR ABL 0.005959 0.4232 6.71642
108 2GQS C2R 0.008315 0.41888 6.71642
109 2WZE XYP XYP XYP 0.00705 0.41239 6.71642
110 4WOE ADP 0.02614 0.4074 6.71642
111 4H3P ANP 0.01758 0.40654 6.71642
112 2OVW CBI 0.0111 0.40281 6.71642
113 2Q4H AMP 0.03689 0.40215 6.71642
114 4PFC 2QX 0.0359 0.40148 6.71642
115 3NWQ 2NC 0.01424 0.42673 7.07071
116 2FXD DR7 0.02912 0.41014 7.07071
117 1BAI 0Q4 0.02999 0.40823 7.25806
118 4FHD EEM 0.004211 0.45746 7.46269
119 5N87 N66 0.006914 0.44957 7.46269
120 4OMJ 2TX 0.01003 0.43856 7.46269
121 3AGC RCC 0.01793 0.4188 7.46269
122 1NKI PPF 0.006977 0.41261 7.46269
123 5FXD H7Y 0.01483 0.40835 7.46269
124 3S7O LBV 0.04849 0.4005 7.46269
125 2CDO GAL AAL GAL AAL GAL AAL 0.00006695 0.51627 8.20895
126 3SXF BK5 0.002722 0.47013 8.20895
127 4OPC FDA 0.02341 0.45551 8.20895
128 3G5D 1N1 0.0123 0.45139 8.20895
129 5FBN 5WF 0.007128 0.4465 8.20895
130 5W10 CMP 0.004386 0.43913 8.20895
131 4Q0L V14 0.007865 0.43472 8.20895
132 1FH8 XYP XIF 0.003987 0.42727 8.20895
133 4XBT FLC 0.01669 0.40768 8.20895
134 2WEI VGG 0.01468 0.40649 8.20895
135 4KYS VIB 0.01095 0.40308 8.20895
136 3H7J PPY 0.002977 0.40096 8.20895
137 4TW7 37K 0.01166 0.42726 8.59375
138 5HA0 LTD 0.002817 0.45956 8.95522
139 2GJ5 VD3 0.00636 0.45377 8.95522
140 3VQ2 LP4 LP5 MYR DAO 0.0102 0.44759 8.95522
141 1ZB6 GST 0.006529 0.4447 8.95522
142 1PN0 IPH 0.01504 0.4442 8.95522
143 1ZB6 DIN 0.00632 0.44408 8.95522
144 4DE9 VTP 0.01196 0.43203 8.95522
145 3UH0 TSB 0.009331 0.4293 8.95522
146 5F3I 5UJ 0.03043 0.42914 8.95522
147 2XVD AS6 0.01386 0.42605 8.95522
148 2VFT SOR 0.002599 0.41762 8.95522
149 3W25 XYP XYP 0.005502 0.40176 8.95522
150 4WN5 MVC 0.01226 0.42156 9.56522
151 4YZC STU 0.001836 0.48178 9.70149
152 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02075 0.44514 9.70149
153 3KV5 OGA 0.007299 0.40911 9.70149
154 4X6K 3XR 0.01737 0.40486 9.70149
155 4NPL AKG 0.00847 0.40012 9.70149
156 4XV1 904 0.001861 0.47768 10.4478
157 3FON VAL ASN ASP ILE PHE GLU ALA ILE 0.007538 0.4414 10.4478
158 1B3X XYP XYP XYP 0.004749 0.4287 10.4478
159 4JH6 FCN 0.00246 0.42537 10.4478
160 5ENQ 5QE 0.0218 0.41155 10.4478
161 1MJJ HAL 0.02746 0.40627 10.4478
162 4X6F 3XU 0.009376 0.4467 10.4762
163 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00008341 0.42929 10.6195
164 5U98 1KX 0.004457 0.46535 11.1111
165 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.004183 0.46132 11.194
166 5AMV ADA ADA ADA 0.005349 0.44345 11.194
167 5A5W GUO 0.01516 0.43626 11.194
168 5BU3 4W9 0.006615 0.43371 11.194
169 1I82 BGC BGC 0.002969 0.43365 11.194
170 4XIZ LPP 0.01446 0.43002 11.194
171 4FFG 0U8 0.003688 0.42605 11.194
172 3A23 GAL 0.01084 0.4033 11.194
173 5L2J 70E 0.02103 0.44541 11.2245
174 5L2J 6UL 0.02004 0.44541 11.2245
175 4F4P 0SB 0.001339 0.50791 11.9403
176 5HMR FDZ 0.0051 0.43171 11.9403
177 2WA4 069 0.001077 0.42645 11.9403
178 4MOB ADP 0.007679 0.41319 11.9403
179 5LRT ADP 0.03034 0.40398 11.9403
180 1P0Z FLC 0.01042 0.40646 12.2137
181 4RFR RHN 0.00436 0.43926 12.6866
182 3FW9 SLX 0.01189 0.41707 12.6866
183 4MLO PAM 0.01259 0.40984 12.6866
184 4M2K PLP 0.01159 0.40456 12.6866
185 5FU3 BGC BGC BGC 0.002648 0.43663 13.2075
186 5EYK 5U5 0.03062 0.40515 13.5593
187 5IXH OTP 0.01272 0.44233 14.1791
188 3E7O 35F 0.01295 0.43019 14.1791
189 2AGC DAO 0.003208 0.41978 14.1791
190 1J3R 6PG 0.01395 0.40309 14.1791
191 3M3E GAL A2G NPO 0.000000864 0.51907 14.9254
192 4QJP V1F 0.003852 0.45088 14.9254
193 5KO1 6UY 0.005151 0.43149 14.9254
194 3HAV ATP 0.02894 0.40644 14.9254
195 4J7Q B7N 0.01947 0.42527 15.6716
196 3V8S 0HD 0.01961 0.4022 15.6716
197 4WW7 AMP 0.001751 0.46337 16.4179
198 1UMZ BGC BGC XYS BGC XYS GAL 0.001407 0.44938 17.1642
199 4BVA T3 0.02006 0.42862 17.1642
200 5DJT FMN 0.02006 0.40544 17.1642
201 2QF7 AGS 0.03338 0.40447 17.1642
202 4P8K 38C 0.003183 0.48271 17.9104
203 5C9J STE 0.005535 0.43588 17.9104
204 3AMN CBI 0.02881 0.40373 17.9104
205 3AMN CBK 0.02881 0.40373 17.9104
206 1QY1 PRZ 0.0005275 0.4901 18.6567
207 4YVN EBS 0.01299 0.40183 23.8806
208 1QKQ MAN 0.00000004174 0.70814 31.3433
209 3VV1 GAL FUC 0.000000001213 0.62397 38.0597
210 5H9P TD2 0.000000001148 0.74117 48.5075
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