Receptor
PDB id Resolution Class Description Source Keywords
1WW4 2.3 Å NON-ENZYME: BINDING AGROCYBE CYLINDRACEA GALECTIN COMPLEXED WITH NEUACA2- 3LACTOSE AGROCYBE CYLINDRACEA AGROCYBE CYLINDRACEA GALECTIN FUNGAL GALECTIN CARBOHYDRATERECOGNITION DOMAIN N-ACETYLNEURAMINYL LACTOSE X-RAY CRYSTALLOGRAPHIC ANALYSIS SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF A FUNGAL GALECTIN FROM AGROCYBE CYLINDRACEA FOR RECOGNIZING SIALOCONJUGATE J.MOL.BIOL. V. 351 695 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL BGC SIA A:200;
C:220;
D:230;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
632.545 n/a O=C([...
GLA GLC SIA B:210;
Valid;
none;
submit data
632.545 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WW5 2.2 Å NON-ENZYME: BINDING AGROCYBE CYLINDRACEA GALECTIN COMPLEXED WITH 3'-SULFONYL LACTOSE AGROCYBE CYLINDRACEA AGROCYBE CYLINDRACEA GALECTIN FUNGAL GALECTIN CARBOHYDRATERECOGNITION DOMAIN 3-prime -SULFATED LACTOSE X-RAY CRYSTALLOGRAPHIC ANALYSIS SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF A FUNGAL GALECTIN FROM AGROCYBE CYLINDRACEA FOR RECOGNIZING SIALOCONJUGATE J.MOL.BIOL. V. 351 695 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1WW4 - GLA GLC SIA n/a n/a
2 1WW6 - GAL BGC n/a n/a
3 1WW5 - SGA BGC n/a n/a
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 BGC SIA; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA GAL 1 1
2 SIA GAL GLC 1 1
3 GAL BGC SIA 1 1
4 GLA GLC SIA 1 1
5 BGC GAL SIA 1 1
6 SIA BGC GAL 1 1
7 SIA GAL BGC 1 1
8 GAL NGA GAL SIA 0.895833 0.961538
9 SIA GAL NGA GAL 0.895833 0.961538
10 BGC SIA SIA GAL 0.861386 0.943396
11 SIA SIA GLA BGC 0.861386 0.943396
12 MN0 GAL GLC 0.852632 0.960784
13 GAL BGC GAL SIA NGA SIA 0.836538 0.961538
14 BGC GAL SIA SIA GAL NGA 0.836538 0.961538
15 SIA GAL NAG 0.831579 0.961538
16 NAG SIA GAL 0.831579 0.961538
17 SLT 0.829787 0.98
18 SIA SIA GAL NGA GAL 0.781818 0.943396
19 SIA GAL A2G 0.765306 0.961538
20 NGA GAL SIA 0.765306 0.961538
21 GAL NGA GAL BGC SIA 0.761468 0.961538
22 GAL NGA SIA GAL BGC 0.761468 0.961538
23 SIA GAL BGC NGA GAL 0.761468 0.961538
24 BGC GAL SIA NGA GAL 0.761468 0.961538
25 NAG GAL NGC 0.757282 0.961538
26 GAL SIA NGA GAL SIA 0.75 0.961538
27 BGC GAL SIA NGA 0.747664 0.961538
28 GAL BGC SIA NGA 0.747664 0.961538
29 SIA GAL BGC NGA 0.747664 0.961538
30 SIA GAL NGS 0.735849 0.78125
31 BGC GAL SIA NGA GAL SIA 0.725 0.819672
32 SIA GAL 0.717391 1
33 SIA GAL NAG SIA 0.694444 0.943396
34 SIA GLA NAG FUC 0.690909 0.961538
35 SIA GAL NDG FUC 0.690909 0.961538
36 NDG FUC SIA GAL 0.690909 0.961538
37 SIA GAL NAG FUC 0.690909 0.961538
38 FUC NDG GAL SIA 0.690909 0.961538
39 NAG FUC SIA GAL 0.690909 0.961538
40 4U2 0.686275 0.942308
41 SIA GAL NDG SIA 0.678899 0.909091
42 GAL SIA NGA GAL 0.669725 0.961538
43 SIA SIA GAL NGA GAL SIA 0.666667 0.943396
44 SIA GAL SIA GLC NGA 0.661157 0.943396
45 SIA GAL SIA BGC NGA 0.661157 0.943396
46 SIA GAL MAG FUC 0.660714 0.924528
47 SIA GAL NAG GAL GLC 0.65812 0.943396
48 BGC GAL NAG SIA GAL 0.65812 0.943396
49 SIA GAL NAG GAL BGC 0.65812 0.943396
50 SIA 2FG 0.642857 0.925926
51 SIA GAL NGA 0.635514 0.961538
52 4U0 0.635514 0.960784
53 SIA GLA NGS FUC 0.633333 0.78125
54 SIA SIA GAL 0.622642 0.943396
55 5N6 GAL 0.617647 0.961538
56 NGC MBG 0.613861 0.942308
57 SIA 2FG NAG 0.609091 0.892857
58 NGC GAL NGA POL AZI 0.6 0.78125
59 SIA GAL BGC 16C 0.598485 0.806452
60 NAG GAL SIA 0.585586 0.943396
61 Z3Q GAL 5N6 0.583333 0.806452
62 BGC 18C GAL SIA 0.577778 0.806452
63 BGC GAL CEQ SLB NGA GAL SIA SIA 0.569343 0.833333
64 SIA NAG GAL 0.552632 0.909091
65 GAL NAG SIA GAL 0.55 0.943396
66 SIA GAL NAG GAL 0.55 0.943396
67 SIA NAG GAL GAL 0.542373 0.943396
68 GAL SIA 0.539216 0.980392
69 4U1 0.530435 0.924528
70 GAL TNR SIA 0.516667 0.925926
71 SIA CMO 0.505376 0.867925
72 SIA GAL SIA BGC NGA CEQ 0.496504 0.769231
73 BGC 18C GAL NGA SIA GAL 0.483871 0.806452
74 NAG GAL BGC 0.466019 0.9
75 GLC GAL NAG GAL 0.462264 0.9
76 LAT NAG GAL 0.457143 0.9
77 GAL NAG GAL BGC 0.457143 0.9
78 BGC GAL NAG GAL 0.457143 0.9
79 MNA 0.447917 0.849057
80 NGA GLA GAL BGC 0.444444 0.9
81 SLB SIA 0.440367 0.924528
82 GAL NGA GLA BGC GAL 0.440367 0.9
83 SIA SIA 0.440367 0.924528
84 SIA NAG 0.4375 0.875
85 SLB SIA SIA 0.436364 0.924528
86 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.924528
87 SIA SIA SIA SLB 0.436364 0.924528
88 SLB SIA SIA SIA SIA 0.436364 0.924528
89 SIA SIA SIA 0.429825 0.924528
90 NGA GAL BGC 0.413462 0.9
91 SIA WIA 0.412281 0.892857
92 FUC GAL NAG GAL BGC 0.40678 0.882353
93 BGC GAL NAG GAL FUC FUC 0.404959 0.901961
94 GLC GAL NAG GAL FUC FUC 0.404959 0.901961
95 MUS 0.403361 0.793103
96 GLA GAL BGC 0.402062 0.66
97 SLB 0.402062 0.86
98 SIA 0.402062 0.86
99 GLA GAL GAL 0.402062 0.66
Ligand no: 2; Ligand: GLA GLC SIA; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA GAL 1 1
2 SIA GAL GLC 1 1
3 GAL BGC SIA 1 1
4 GLA GLC SIA 1 1
5 BGC GAL SIA 1 1
6 SIA BGC GAL 1 1
7 SIA GAL BGC 1 1
8 GAL NGA GAL SIA 0.895833 0.961538
9 SIA GAL NGA GAL 0.895833 0.961538
10 BGC SIA SIA GAL 0.861386 0.943396
11 SIA SIA GLA BGC 0.861386 0.943396
12 MN0 GAL GLC 0.852632 0.960784
13 GAL BGC GAL SIA NGA SIA 0.836538 0.961538
14 BGC GAL SIA SIA GAL NGA 0.836538 0.961538
15 SIA GAL NAG 0.831579 0.961538
16 NAG SIA GAL 0.831579 0.961538
17 SLT 0.829787 0.98
18 SIA SIA GAL NGA GAL 0.781818 0.943396
19 SIA GAL A2G 0.765306 0.961538
20 NGA GAL SIA 0.765306 0.961538
21 GAL NGA GAL BGC SIA 0.761468 0.961538
22 GAL NGA SIA GAL BGC 0.761468 0.961538
23 SIA GAL BGC NGA GAL 0.761468 0.961538
24 BGC GAL SIA NGA GAL 0.761468 0.961538
25 NAG GAL NGC 0.757282 0.961538
26 GAL SIA NGA GAL SIA 0.75 0.961538
27 BGC GAL SIA NGA 0.747664 0.961538
28 GAL BGC SIA NGA 0.747664 0.961538
29 SIA GAL BGC NGA 0.747664 0.961538
30 SIA GAL NGS 0.735849 0.78125
31 BGC GAL SIA NGA GAL SIA 0.725 0.819672
32 SIA GAL 0.717391 1
33 SIA GAL NAG SIA 0.694444 0.943396
34 SIA GLA NAG FUC 0.690909 0.961538
35 SIA GAL NDG FUC 0.690909 0.961538
36 NDG FUC SIA GAL 0.690909 0.961538
37 SIA GAL NAG FUC 0.690909 0.961538
38 FUC NDG GAL SIA 0.690909 0.961538
39 NAG FUC SIA GAL 0.690909 0.961538
40 4U2 0.686275 0.942308
41 SIA GAL NDG SIA 0.678899 0.909091
42 GAL SIA NGA GAL 0.669725 0.961538
43 SIA SIA GAL NGA GAL SIA 0.666667 0.943396
44 SIA GAL SIA GLC NGA 0.661157 0.943396
45 SIA GAL SIA BGC NGA 0.661157 0.943396
46 SIA GAL MAG FUC 0.660714 0.924528
47 SIA GAL NAG GAL GLC 0.65812 0.943396
48 BGC GAL NAG SIA GAL 0.65812 0.943396
49 SIA GAL NAG GAL BGC 0.65812 0.943396
50 SIA 2FG 0.642857 0.925926
51 SIA GAL NGA 0.635514 0.961538
52 4U0 0.635514 0.960784
53 SIA GLA NGS FUC 0.633333 0.78125
54 SIA SIA GAL 0.622642 0.943396
55 5N6 GAL 0.617647 0.961538
56 NGC MBG 0.613861 0.942308
57 SIA 2FG NAG 0.609091 0.892857
58 NGC GAL NGA POL AZI 0.6 0.78125
59 SIA GAL BGC 16C 0.598485 0.806452
60 NAG GAL SIA 0.585586 0.943396
61 Z3Q GAL 5N6 0.583333 0.806452
62 BGC 18C GAL SIA 0.577778 0.806452
63 BGC GAL CEQ SLB NGA GAL SIA SIA 0.569343 0.833333
64 SIA NAG GAL 0.552632 0.909091
65 GAL NAG SIA GAL 0.55 0.943396
66 SIA GAL NAG GAL 0.55 0.943396
67 SIA NAG GAL GAL 0.542373 0.943396
68 GAL SIA 0.539216 0.980392
69 4U1 0.530435 0.924528
70 GAL TNR SIA 0.516667 0.925926
71 SIA CMO 0.505376 0.867925
72 SIA GAL SIA BGC NGA CEQ 0.496504 0.769231
73 BGC 18C GAL NGA SIA GAL 0.483871 0.806452
74 NAG GAL BGC 0.466019 0.9
75 GLC GAL NAG GAL 0.462264 0.9
76 LAT NAG GAL 0.457143 0.9
77 GAL NAG GAL BGC 0.457143 0.9
78 BGC GAL NAG GAL 0.457143 0.9
79 MNA 0.447917 0.849057
80 NGA GLA GAL BGC 0.444444 0.9
81 SLB SIA 0.440367 0.924528
82 GAL NGA GLA BGC GAL 0.440367 0.9
83 SIA SIA 0.440367 0.924528
84 SIA NAG 0.4375 0.875
85 SLB SIA SIA 0.436364 0.924528
86 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.924528
87 SIA SIA SIA SLB 0.436364 0.924528
88 SLB SIA SIA SIA SIA 0.436364 0.924528
89 SIA SIA SIA 0.429825 0.924528
90 NGA GAL BGC 0.413462 0.9
91 SIA WIA 0.412281 0.892857
92 FUC GAL NAG GAL BGC 0.40678 0.882353
93 BGC GAL NAG GAL FUC FUC 0.404959 0.901961
94 GLC GAL NAG GAL FUC FUC 0.404959 0.901961
95 MUS 0.403361 0.793103
96 GLA GAL BGC 0.402062 0.66
97 SLB 0.402062 0.86
98 SIA 0.402062 0.86
99 GLA GAL GAL 0.402062 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WW5; Ligand: SGA BGC; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 1ww5.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0000004424 0.6125 None
2 1KGI T4A 0.007118 0.43698 None
3 5F3I 5UJ 0.0252 0.43453 None
4 1J3R 6PG 0.002178 0.40821 None
5 4RJD TFP 0.01204 0.40024 None
6 5H9Y BGC BGC BGC BGC 0.0124 0.41156 1.875
7 1ZM1 BGC BGC BGC 0.001249 0.40309 1.875
8 3ENG CBI 0.00393 0.43269 2.5
9 3E8T UQ8 0.009008 0.46062 3.125
10 4B1L FRU 0.003981 0.41652 3.125
11 4B1M FRU FRU 0.004121 0.41199 3.125
12 2XMY CDK 0.01039 0.46167 3.75
13 1UMZ BGC BGC XYS BGC XYS GAL 0.0003052 0.4546 3.75
14 2QZ3 XYP XYP XYP 0.01023 0.42613 3.75
15 3Q8G PEE 0.04748 0.41849 3.75
16 4LED XXR 0.006897 0.4095 3.75
17 4PFC 2QX 0.03075 0.40669 3.75
18 2VFT SOR 0.00301 0.40513 3.75
19 3QRC SCR 0.00004435 0.51164 3.82166
20 5U98 1KX 0.02004 0.44407 4.375
21 4Q0L V14 0.009469 0.43261 4.375
22 4IMO PWZ 0.006425 0.4172 4.375
23 1ZB6 GST 0.03195 0.40924 4.375
24 1ZB6 DIN 0.03916 0.40337 4.375
25 1DZK PRZ 0.001417 0.40037 4.4586
26 3FW4 CAQ 0.01576 0.4207 4.49438
27 5EOB 5QQ 0.01447 0.44678 5
28 3A4X NAG NAG NAG NDG 0.006753 0.44224 5
29 1GQG DCD 0.01119 0.42497 5
30 4YZ5 SLT 0.0009957 0.41489 5
31 4NPL AKG 0.007165 0.41259 5
32 4DE9 VTP 0.03079 0.41208 5
33 3EEB IHP 0.01708 0.40759 5
34 3KF3 FRU 0.03169 0.40523 5
35 4I54 1C1 0.04889 0.40072 5
36 5FU3 BGC BGC BGC 0.003938 0.42465 5.66038
37 5JSP DQY 0.003193 0.42949 6.25
38 5FBN 5WF 0.04644 0.40487 6.25
39 4FFG 0U8 0.006352 0.40343 6.25
40 5ML3 DL3 0.005884 0.45718 6.71141
41 4YZC STU 0.02975 0.417 6.875
42 2VBF TPP 0.02094 0.41897 7.5
43 4XV1 904 0.02756 0.41385 7.5
44 2GVV DI9 0.007862 0.40232 7.5
45 4ORM ORO 0.0245 0.44035 8.125
46 4ORM FMN 0.0245 0.44035 8.125
47 4ORM 2V6 0.0245 0.44035 8.125
48 5XSS XYP 0.008294 0.41465 8.125
49 3MTX PGT 0.01572 0.43367 9.27152
50 4IGQ THR M3L GLN 0.006006 0.43506 9.375
51 1KQW RTL 0.0118 0.41792 9.70149
52 4WOE ADP 0.007792 0.40962 10
53 5GM9 CBK 0.03898 0.40542 10
54 2I74 MAN MAN MAN MAN 0.0122 0.40102 10.0529
55 5VNF VAL THR SER VAL VAL 0.005524 0.42256 11.25
56 1U0A BGC BGC BGC BGC 0.0003123 0.42281 11.875
57 4IGH 1EA 0.01346 0.45649 12.5
58 4IGH ORO 0.01346 0.45649 12.5
59 4IGH FMN 0.01346 0.45649 12.5
60 4K55 H6P 0.0005146 0.47765 12.9032
61 5X7Q GLC GLC GLC GLC GLC 0.007599 0.41395 13.125
62 1YKD CMP 0.004064 0.44208 13.75
63 1ODM ASV 0.006105 0.44241 16.25
64 1MJJ HAL 0.01548 0.42072 16.25
65 5KEW 6SB 0.003914 0.42556 17.3611
66 3VV1 GAL FUC 0.0000002253 0.64792 17.5
67 5EPQ OLA 0.0005972 0.48229 22.5
68 5H9P TD2 0.000006156 0.54451 26.5823
Pocket No.: 2; Query (leader) PDB : 1WW5; Ligand: SGA BGC; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 1ww5.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GXU FAD 0.04632 0.40003 2.5
2 1M15 ADP 0.01675 0.42878 3.125
3 1M15 ARG 0.01675 0.42878 3.125
4 1OJK GLC BGC 0.01047 0.40852 4.375
5 2P8U COA 0.03194 0.40093 6.875
6 3A7R LAQ 0.02236 0.4242 7.5
7 3JRS A8S 0.009057 0.42773 9.375
8 3ETH ATP 0.01914 0.41246 26.875
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