Receptor
PDB id Resolution Class Description Source Keywords
5KXD 1.95 Å NON-ENZYME: OTHER WISTERIA FLORIBUNDA LECTIN IN COMPLEX WITH GALNAC(BETA1-4)GL (LACDINAC) AT PH 6.5 WISTERIA FLORIBUNDA CARBOHYDRATE-BINDING PROTEIN LECTIN SUGAR BINDING PROTEIN
Ref.: MOLECULAR BASIS FOR RECOGNITION OF THE CANCER GLYCOBIOMARKER, LACDINAC (GALNAC[ BETA 14]GLCNAC), WISTERIA FLORIBUNDA AGGLUTININ. J.BIOL.CHEM. V. 291 24085 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:308;
D:303;
B:302;
A:303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ACT D:305;
C:311;
A:305;
D:306;
C:310;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAG FUC NAG BMA XYP MAN MAN C:301;
Invalid;
none;
submit data
n/a n/a
NAG B:301;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC D:301;
A:301;
Invalid;
Invalid;
none;
none;
submit data
367.351 n/a O=C(N...
6Y2 B:305;
C:312;
D:307;
A:306;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
545.494 C22 H31 N3 O13 CC(=O...
MN A:304;
D:304;
C:309;
B:303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KXE 2.09 Å NON-ENZYME: OTHER WISTERIA FLORIBUNDA LECTIN IN COMPLEX WITH GALNAC(BETA1-4)GL (LACDINAC) AT PH 4.2 WISTERIA FLORIBUNDA CARBOHYDRATE-BINDING PROTEIN LECTIN SUGAR BINDING PROTEIN-COMPLEX
Ref.: MOLECULAR BASIS FOR RECOGNITION OF THE CANCER GLYCOBIOMARKER, LACDINAC (GALNAC[ BETA 14]GLCNAC), WISTERIA FLORIBUNDA AGGLUTININ. J.BIOL.CHEM. V. 291 24085 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
2 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
3 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
4 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
2 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
3 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
4 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
5 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
6 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
7 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
7 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
8 1S1A - MAN MMA n/a n/a
9 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
10 1N3Q - GLC BDF n/a n/a
11 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
12 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
13 1N3P - GLC FRU n/a n/a
14 2ARX - MAN MAN n/a n/a
15 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
16 1LED - FUC GAL MAG FUC n/a n/a
17 1GSL - FUC GAL MAG FUC n/a n/a
18 1V00 - LAT C12 H22 O11 C([C@@H]1[....
19 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
20 3N36 - GLA C6 H12 O6 C([C@@H]1[....
21 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
22 1UZY - GAL BGC n/a n/a
23 1LTE - BGC GAL n/a n/a
24 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
25 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
26 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
27 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
28 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
29 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
30 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
31 3ZVX - MAN MAN MAN n/a n/a
32 5U38 - MDM C13 H24 O11 CO[C@@H]1[....
33 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
35 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
36 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
37 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
38 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
39 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
40 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
41 3WCS - MAN NAG GAL n/a n/a
42 3WOG - MAN NAG n/a n/a
43 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
44 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
45 2BQP - GLC C6 H12 O6 C([C@@H]1[....
46 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
47 2DVA - GAL MGC n/a n/a
48 2DV9 - GAL GAL n/a n/a
49 1V6K - GAL GLC n/a n/a
50 1V6L - GAL BGC n/a n/a
51 2DVD - GAL GAL n/a n/a
52 2TEP - GAL NGA n/a n/a
53 2DVB - GAL C6 H12 O6 C([C@@H]1[....
54 1V6I - GAL GLC n/a n/a
55 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
56 1G9F - GAL NAG GAL NAG GAL n/a n/a
57 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
58 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
59 2ZMK - GLA EGA n/a n/a
60 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
61 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6Y2; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 6Y2 1 1
2 LEC 0.767123 0.953125
3 6ZC 0.767123 0.953125
4 LEC NGA 0.753086 1
5 NDG BDP BDP NPO NDG 0.677083 1
6 GAL A2G NPO 0.597701 0.984375
7 NPO A2G GAL 0.597701 0.984375
8 GUM 0.595745 0.73913
9 UMG 0.583333 0.73913
10 MBG A2G 0.5625 0.707692
11 A2G MBG 0.5625 0.707692
12 NAG NAG NAG NAG 0.560976 0.765625
13 NAG NAG NAG NAG NDG 0.560976 0.765625
14 NAG NAG NAG NDG 0.560976 0.765625
15 NAG NAG NAG NAG NAG NAG NAG NAG 0.560976 0.765625
16 CTO 0.560976 0.765625
17 NAG NAG NDG NAG 0.560976 0.765625
18 NDG NAG NAG 0.560976 0.765625
19 NDG NAG NAG NAG 0.560976 0.765625
20 NAG NAG NAG NAG NAG 0.560976 0.765625
21 NAG NAG NAG NAG NAG NAG 0.560976 0.765625
22 NAG NAG NDG 0.560976 0.765625
23 NDG NAG NAG NDG 0.560976 0.765625
24 NDG NAG 0.55 0.75
25 CBS CBS 0.55 0.75
26 CBS 0.55 0.75
27 NAG GDL 0.55 0.75
28 DLD 0.533333 0.768116
29 NPJ 0.523256 0.828125
30 NAG NAG NAG 0.516854 0.720588
31 RCB 0.511364 0.828125
32 NAG AMU NAG AMV 0.510417 0.769231
33 NAG NAG NGT 0.494737 0.684932
34 NOJ NAG NAG 0.494624 0.7
35 NOJ NAG NAG NAG 0.494624 0.714286
36 Z4S NAG NAG 0.494624 0.720588
37 NBZ GLA 0.493671 0.796875
38 PNA 0.493671 0.796875
39 147 0.493671 0.796875
40 MBE 0.493671 0.796875
41 GAL NPO 0.493671 0.796875
42 PNW 0.493671 0.796875
43 PNG 0.493671 0.796875
44 KHP 0.493506 0.742424
45 GNS BDP GNS BDP GNS BDP NPO 0.490741 0.769231
46 NGA GAL BGC 0.488636 0.703125
47 NGA GAL 0.482353 0.666667
48 NAG MAN MMA 0.477778 0.707692
49 NAG MBG 0.47619 0.707692
50 NAG NAG 0.471264 0.691176
51 NAG NDG 0.471264 0.691176
52 MAN MAN NAG 0.467391 0.681818
53 NAG GAL NAG 0.467391 0.75
54 NAG MAN BMA 0.466667 0.703125
55 NAA NAA AMI 0.465347 0.675325
56 AO3 0.465347 0.675325
57 NGT NAG 0.462366 0.671233
58 NAG A2G 0.458824 0.75
59 NAG NGA 0.458824 0.75
60 PNJ 0.457831 0.846154
61 NAG NM9 0.451613 0.742424
62 GAL NAG MAN 0.450549 0.703125
63 NAG MAN 0.448276 0.734375
64 TCG 0.446809 0.742857
65 GAL NAG GAL 0.446809 0.681818
66 NAG MUB 0.442105 0.78125
67 NAG AMU 0.442105 0.78125
68 2F8 0.441558 0.661538
69 MAG 0.441558 0.661538
70 3QL 0.43956 0.705882
71 NAG BMA NAG MAN MAN NAG NAG 0.436364 0.765625
72 NAG GAL BGC 0.43617 0.703125
73 MMA MAN NAG MAN NAG NAG 0.435644 0.753846
74 GNS BDP GNS IDS GNS BDP NPO 0.434426 0.769231
75 NAG MAN MAN 0.431579 0.703125
76 NAG MAN BMA MAN NAG GAL 0.431193 0.75
77 NAG MAN MAN MAN NAG 0.43 0.75
78 NGA GLA GAL BGC 0.428571 0.703125
79 GAL NGA A2G 0.428571 0.75
80 NAG NDG BMA 0.427083 0.705882
81 AH0 NAG 0.427083 0.710145
82 NAG NAG BMA 0.427083 0.705882
83 NGB 0.423913 0.828125
84 NAG NAG BMA MAN NAG 0.423423 0.720588
85 SN5 SN5 0.420455 0.632353
86 NAG AH0 0.42 0.735294
87 NG1 0.419753 0.671429
88 GN1 0.419753 0.671429
89 JXD 0.419643 0.65
90 NAG NAG BMA MAN MAN NAG GAL NAG 0.417391 0.765625
91 A2G GAL NAG FUC 0.413462 0.765625
92 FUC GAL NAG A2G 0.413462 0.765625
93 A2G GLA FUC 0.410526 0.71875
94 NGA GAL FUC 0.410526 0.71875
95 A2G GAL FUC 0.410526 0.71875
96 FUC GAL A2G 0.410526 0.71875
97 FUC GLA A2G 0.410526 0.71875
98 NAG NAG BMA MAN MAN NAG NAG 0.410256 0.720588
99 NAG MAN BMA NDG MAN NAG GAL 0.408696 0.765625
100 NAG GAL GAL NAG GAL 0.408163 0.75
101 GAL NAG GAL NAG GAL NAG 0.408163 0.765625
102 NAG GAL GAL NAG 0.408163 0.75
103 FHY 0.407767 0.720588
104 BMA Z4Y NAG 0.405941 0.692308
105 LAT NAG GAL 0.40404 0.703125
106 GLC GAL NAG GAL 0.40404 0.703125
107 WZ5 0.401869 0.707692
108 NAG GDL PHJ 0.4 0.838235
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KXE; Ligand: 6Y2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5kxe.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KXE; Ligand: 6Y2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5kxe.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KXE; Ligand: 6Y2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kxe.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KXE; Ligand: 6Y2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5kxe.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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