Receptor
PDB id Resolution Class Description Source Keywords
3AFK 1.95 Å EC: 3.1.21.- CRYSTAL STRUCTURE OF AGROCYBE AEGERITA LECTIN AAL COMPLEXED THOMSEN-FRIEDENREICH ANTIGEN AGROCYBE AEGERITA GALECTIN AAL THOMSEN-FRIEDENREICH ANTIGEN APOPTOSIS HYDRLECTIN NUCLEASE GAL-BETA-13-GALNAC-ALPHA-O-THR
Ref.: STRUCTURAL INSIGHTS INTO THE RECOGNITION MECHANISM AN ANTITUMOR GALECTIN AAL AND THE THOMSEN-FRIEDENRE ANTIGEN FASEB J. V. 24 3861 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL A2G THR A:240;
B:240;
Valid;
Valid;
none;
none;
Kd = 251.89 uM
484.455 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3M3E 2.1 Å EC: 3.1.21.- CRYSTAL STRUCTURE OF AGROCYBE AEGERITA LECTIN AAL MUTANT E66 COMPLEXED WITH P-NITROPHENYL THOMSEN-FRIEDENREICH DISACCHAR AGROCYBE AEGERITA GALECTIN AAL MUTANT THOMSEN-FRIEDENREICH DISACCHARIDE APHYDROLASE LECTIN NUCLEASE GAL-BETA-1 3-GALNAC-ALPHA-O-PNITROPHENYL
Ref.: STRUCTURAL INSIGHTS INTO THE RECOGNITION MECHANISM AN ANTITUMOR GALECTIN AAL AND THE THOMSEN-FRIEDENRE ANTIGEN FASEB J. V. 24 3861 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZGN - GAL C6 H12 O6 C([C@@H]1[....
2 3M3O Kd = 250.63 uM GAL A2G NPO n/a n/a
3 3M3E Kd = 37.45 uM GAL A2G NPO n/a n/a
4 3M3Q - GAL NGA GAL BGC SIA n/a n/a
5 3AFK Kd = 251.89 uM GAL A2G THR n/a n/a
6 3M3C Kd = 86.21 uM GAL A2G NPO n/a n/a
7 2ZGM - LAT C12 H22 O11 C([C@@H]1[....
8 2ZGO - LAT C12 H22 O11 C([C@@H]1[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZGN - GAL C6 H12 O6 C([C@@H]1[....
2 3M3O Kd = 250.63 uM GAL A2G NPO n/a n/a
3 3M3E Kd = 37.45 uM GAL A2G NPO n/a n/a
4 3M3Q - GAL NGA GAL BGC SIA n/a n/a
5 3AFK Kd = 251.89 uM GAL A2G THR n/a n/a
6 3M3C Kd = 86.21 uM GAL A2G NPO n/a n/a
7 2ZGM - LAT C12 H22 O11 C([C@@H]1[....
8 2ZGO - LAT C12 H22 O11 C([C@@H]1[....
9 3WG4 - A2G GAL NAG FUC n/a n/a
10 3WG3 - A2G GAL NAG FUC n/a n/a
11 3WG1 - LAT C12 H22 O11 C([C@@H]1[....
12 1WW4 - GLA GLC SIA n/a n/a
13 1WW6 - GAL BGC n/a n/a
14 1WW5 - SGA BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZGN - GAL C6 H12 O6 C([C@@H]1[....
2 3M3O Kd = 250.63 uM GAL A2G NPO n/a n/a
3 3M3E Kd = 37.45 uM GAL A2G NPO n/a n/a
4 3M3Q - GAL NGA GAL BGC SIA n/a n/a
5 3AFK Kd = 251.89 uM GAL A2G THR n/a n/a
6 3M3C Kd = 86.21 uM GAL A2G NPO n/a n/a
7 2ZGM - LAT C12 H22 O11 C([C@@H]1[....
8 2ZGO - LAT C12 H22 O11 C([C@@H]1[....
9 3WG4 - A2G GAL NAG FUC n/a n/a
10 3WG3 - A2G GAL NAG FUC n/a n/a
11 3WG1 - LAT C12 H22 O11 C([C@@H]1[....
12 1WW4 - GLA GLC SIA n/a n/a
13 1WW6 - GAL BGC n/a n/a
14 1WW5 - SGA BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL A2G THR; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL A2G THR 1 1
2 GAL TNR 0.644737 0.941176
3 A2G SER GAL 0.644737 0.941176
4 GAL SER A2G 0.644737 0.941176
5 NGA SER GAL 0.644737 0.941176
6 GAL MGC 0.605634 0.901961
7 GAL A2G 0.540541 0.9
8 A2G GAL 0.540541 0.9
9 GAL NGA 0.540541 0.9
10 GAL A2G MBN 0.535714 0.921569
11 GAL A2G NPO 0.5 0.765625
12 NPO A2G GAL 0.5 0.765625
13 LAT NAG GAL 0.494253 0.9
14 GAL NAG GAL BGC 0.494253 0.9
15 BGC GAL NAG GAL 0.494253 0.9
16 GAL NGA A2G 0.493827 0.941176
17 CG3 A2G GAL 0.483516 0.753846
18 GAL NGA GLA BGC GAL 0.472527 0.9
19 NDG GAL 0.461538 0.9
20 8VZ 0.461538 0.941176
21 GAL NDG 0.461538 0.9
22 NLC 0.461538 0.9
23 GLA GAL NAG 0.447059 0.9
24 NAG GAL GAL 0.447059 0.9
25 MAN BMA NAG 0.447059 0.9
26 LOG GAL 0.445783 0.79661
27 GAL LOG 0.445783 0.79661
28 NAG BMA 0.444444 0.814815
29 MAG FUC GAL 0.436782 0.921569
30 NOK GAL 0.433735 0.807018
31 GAL NOK 0.433735 0.807018
32 NAG GCU NAG GCU NAG GCU 5AX 0.43299 1
33 NAG BDP NAG BDP NAG BDP NAG 0.43299 1
34 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.424242 0.96
35 1GN ACY GAL ACY 1GN BGC GAL BGC 0.424242 0.96
36 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.421569 0.960784
37 GAL NDG FUC 0.420455 0.92
38 FUC NDG GAL 0.420455 0.92
39 GAL NAG FUC 0.420455 0.92
40 FUC NAG GAL 0.420455 0.92
41 GAL SIA NGA GAL 0.419643 0.961538
42 GAL TNR SIA 0.419643 0.925926
43 FUC NAG 0.414634 0.9
44 NAG BDP 0.411765 0.94
45 GLA NAG GAL FUC 0.410526 0.92
46 GAL NAG GAL FUC 0.410526 0.92
47 GLA GAL NAG FUC GAL GLC 0.409524 0.92
48 NAG GAL GAL NAG 0.408602 0.96
49 NAG GAL GAL NAG GAL 0.408602 0.96
50 GAL NAG GAL NAG GAL NAG 0.408602 0.98
51 GAL NAG MAN 0.404494 0.9
52 MAN NAG GAL 0.404494 0.9
53 GLC GAL NAG GAL 0.404255 0.9
54 GAL NAG GAL 0.402174 0.865385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3M3E; Ligand: GAL A2G NPO; Similar sites found: 107
This union binding pocket(no: 1) in the query (biounit: 3m3e.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NV3 GAL NAG MAN 0.000000002009 0.70007 None
2 1QKQ MAN 0.0000007535 0.5736 None
3 1FDQ HXA 0.01064 0.43441 None
4 5F3I 5UJ 0.02923 0.41827 None
5 4C2W ANP 0.009922 0.40583 1.24224
6 5T7I LAT NAG GAL 0.000001931 0.52337 1.29032
7 4PSB GA3 0.01561 0.42444 1.29032
8 5EPQ OLA 0.0009163 0.47474 1.86335
9 1Y0G 8PP 0.007244 0.46699 1.86335
10 5FL5 82E 0.01227 0.40526 1.86335
11 5BV6 35G 0.00944 0.41847 1.97368
12 1MDC PLM 0.01877 0.41485 2.27273
13 4B1M FRU FRU 0.004808 0.42094 3.10559
14 4B1L FRU 0.004748 0.40891 3.10559
15 3E8T UQ8 0.04484 0.40596 3.10559
16 3MN5 LAB 0.01197 0.40205 3.10559
17 4QRH 0O2 0.01882 0.40172 3.10559
18 3ZO7 K6H 0.0007525 0.40356 3.19149
19 4IGQ THR M3L GLN 0.0053 0.43045 3.72671
20 4CLI 5P8 0.02605 0.42093 3.72671
21 5JKG 6LF 0.02494 0.41607 3.72671
22 4G7A AZM 0.008949 0.40493 3.72671
23 3QRC SCR 0.00002058 0.51561 3.82166
24 4XV1 904 0.004132 0.46445 4.34783
25 1NYW DAU 0.002645 0.45241 4.34783
26 5I8T LAC 0.003379 0.43415 4.34783
27 5DVI BGC 0.006264 0.41962 4.34783
28 1OFZ FUC 0.002802 0.40829 4.34783
29 3NW7 LGV 0.03798 0.40285 4.34783
30 4QYN RTL 0.0129 0.42422 4.51128
31 1MJJ HAL 0.006217 0.43188 4.96894
32 2IRY DGT 0.007543 0.42891 4.96894
33 4WOE ADP 0.001447 0.4091 4.96894
34 3JU6 ANP 0.001346 0.40144 4.96894
35 2A4W BLM 0.02411 0.40367 5.07246
36 4IGH FMN 0.007201 0.45772 5.59006
37 4IGH ORO 0.007201 0.45772 5.59006
38 4IGH 1EA 0.007201 0.45772 5.59006
39 5A65 TPP 0.002475 0.45752 5.59006
40 1KBJ FMN 0.04202 0.41673 5.59006
41 4O1P ANP 0.01705 0.40237 5.59006
42 3SAO NKN 0.0003293 0.49348 5.625
43 1JIF CU BLM 0.009955 0.42718 5.7377
44 2WEL K88 0.004201 0.42529 6
45 4YZC STU 0.01013 0.43563 6.21118
46 5LRT ADP 0.007562 0.4296 6.21118
47 3H22 B53 0.03201 0.41653 6.21118
48 5FBN 5WF 0.0277 0.41245 6.21118
49 5JSP DQY 0.002004 0.40276 6.21118
50 5JO1 6LM 0.01966 0.40125 6.21118
51 1KGI T4A 0.001199 0.4745 6.29921
52 4L4J NAG NAG BMA MAN NAG 0.006048 0.41423 6.78733
53 2FB3 GTP 0.004467 0.4575 6.8323
54 4F4P 0SB 0.01013 0.45699 6.8323
55 2QZ3 XYP XYP XYP 0.003314 0.44562 6.8323
56 4DE9 VTP 0.006228 0.43719 6.8323
57 5HV0 AKG 0.007484 0.41804 6.8323
58 5F7V GLC GLC GLC GLC 0.02101 0.4028 6.8323
59 1ZNY GDP 0.01064 0.40057 6.8323
60 5J8O 6GZ 0.01511 0.41161 7.25806
61 4KYS VIB 0.0001307 0.50538 7.45342
62 1YKD CMP 0.01222 0.4024 7.45342
63 1NE6 SP1 0.00569 0.4342 8.07453
64 5LVP ATP 0.006643 0.42081 8.07453
65 2I74 MAN MAN MAN MAN 0.004861 0.41974 8.07453
66 4Q0L V14 0.01562 0.41272 8.07453
67 5J75 6GQ 0.003197 0.42415 8.69565
68 3VV1 GAL FUC 0.00000004389 0.6663 9.31677
69 4TWL ASC 0.01476 0.40048 9.31677
70 5KEW 6SB 0.002417 0.40022 9.57447
71 2QL9 CIT 0.003287 0.42248 9.93789
72 5VNF VAL THR SER VAL VAL 0.0127 0.40733 9.93789
73 4AZW ATP 0.02783 0.40191 9.93789
74 4WVW SLT 0.0000003351 0.63174 10.4167
75 1UMZ BGC BGC XYS BGC XYS GAL 0.0001247 0.42797 10.559
76 4K55 H6P 0.001114 0.44699 11.2903
77 4AZP A9M 0.006004 0.43742 11.5942
78 5XCO GDP 0.009956 0.42302 11.8012
79 3BXO UPP 0.02267 0.40398 12.4224
80 4Y24 TD2 0.000002916 0.47373 12.987
81 3ZXE PGZ 0.0000001788 0.64864 14.2857
82 1GZW GAL BGC 0.000001727 0.58777 14.9254
83 3OYW TDG 0.000000864 0.51907 14.9254
84 1W6P NDG GAL 0.0000002786 0.62233 15.6716
85 1W6O LAT 0.000001728 0.59124 15.6716
86 1W6M GAL 0.000004253 0.48403 15.6716
87 3WUD GLC GAL 0.000001053 0.43995 16.1765
88 5EOB 5QQ 0.00705 0.45633 17.3913
89 2D6M LBT 0.000000001993 0.74791 20.1258
90 5H9Q TD2 0.00000001002 0.69987 21.2903
91 5GLT BGC GAL NAG GAL 0.0000008921 0.60439 21.7391
92 1SLT NDG GAL 0.00000004883 0.66538 22.3881
93 3MTX PGT 0.007357 0.44544 24.5033
94 5NFB 8VT 0.00000001575 0.70442 24.8447
95 5H9P TD2 0.00000004391 0.56626 25.3165
96 3WV6 GAL GLC 0.0000000002141 0.80777 25.4658
97 3WV6 GAL BGC 0.000000003384 0.74164 25.4658
98 5DG2 GAL GLC 0.000000001974 0.74224 25.9259
99 4YLZ LAT NAG GAL 0.000002577 0.60337 26.1438
100 2WT2 GAL NAG GAL NAG GAL NAG 0.0000002628 0.40517 26.7081
101 2YMZ LAT 0.0000000004386 0.76748 26.9231
102 5XSS XYP 0.002765 0.44556 27.3292
103 2ZHL NAG GAL GAL NAG 0.00000003205 0.51641 27.7027
104 3WUC GLC GAL 0.00001452 0.58657 27.7372
105 5E89 TD2 0.00000006398 0.48056 28.777
106 1A78 TDG 0.00000002105 0.68983 35.0746
107 2R0H CTO 0.00000002976 0.59475 47.8261
Pocket No.: 2; Query (leader) PDB : 3M3E; Ligand: GAL A2G NPO; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 3m3e.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HIA FMN 0.002602 0.46429 None
2 5C8W PCG 0.01079 0.40927 None
3 2BOS GLA GAL GLC 0.001924 0.40836 None
4 2BOS GLA GAL 0.001685 0.40677 None
5 3Q8G PEE 0.02063 0.42938 2.48447
6 3ENG CBI 0.009667 0.40896 2.48447
7 3FW4 CAQ 0.01063 0.41552 3.10559
8 1OJK GLC BGC 0.007892 0.41536 3.10559
9 5ML3 DL3 0.001061 0.48777 3.3557
10 1M15 ARG 0.01219 0.43089 4.34783
11 1M15 ADP 0.01219 0.43089 4.34783
12 1I82 BGC BGC 0.0004429 0.42959 4.34783
13 3EEB IHP 0.003661 0.4435 4.96894
14 2XIQ MLC 0.0217 0.41006 4.96894
15 3AVS OGA 0.0111 0.40588 4.96894
16 3SAO DBH 0.002615 0.41976 5.625
17 4D52 GIV 0.006156 0.40426 6.21118
18 4M82 NGB 0.01911 0.41118 7.45342
19 1V3S ATP 0.02794 0.40608 8.62069
20 4PFC 2QX 0.01355 0.4267 8.69565
21 2XMY CDK 0.001476 0.49061 9.31677
22 2YIP YIO 0.002813 0.40164 9.42029
23 4M1U A2G MBG 0.003686 0.41147 9.93789
24 5H2D ERG 0.01934 0.41087 26.087
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