Receptor
PDB id Resolution Class Description Source Keywords
6VC4 1.9 Å NON-ENZYME: BINDING PEANUT LECTIN COMPLEXED WITH S-BETA-D-THIOGALACTOPYRANOSYL B GLUCOPYRANOSIDE DERIVATIVE (STGD) ARACHIS HYPOGAEA BETA-GALACTOSYLAMIDES BETA-THIOGALACTOSIDES PEANUT AGGLUTIGLYCOMIMETICS SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF PEANUT LECTIN IN THE PRESENCE SYNTHETIC BETA-N- AND BETA-S-GALACTOSIDES DISCLOSE FOR THE RECOGNITION OF DIFFERENT GLYCOMIMETIC LIGAN ACTA CRYSTALLOGR D STRUCT V. 76 1080 2020 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QWG C:301;
D:301;
A:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 360 uM
631.671 C22 H37 N3 O14 S2 CO[C@...
CA A:303;
B:303;
D:303;
C:303;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
MN D:302;
C:302;
B:302;
A:302;
 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
6VGF 1.83 Å NON-ENZYME: BINDING PEANUT LECTIN COMPLEXED WITH DIVALENT S-BETA-D-THIOGALACTOPY BETA-D-GLUCOPYRANOSIDE DERIVATIVE (DISTGD) ARACHIS HYPOGAEA BETA-GALACTOSYLAMIDES BETA-THIOGALACTOSIDES PEANUT AGGLUTIGLYCOMIMETICS SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF PEANUT LECTIN IN THE PRESENCE SYNTHETIC BETA-N- AND BETA-S-GALACTOSIDES DISCLOSE FOR THE RECOGNITION OF DIFFERENT GLYCOMIMETIC LIGAN ACTA CRYSTALLOGR D STRUCT V. 76 1080 2020 BIOL
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2DVA - MGC GAL n/a n/a
2 6VC4 Kd = 360 uM QWG C22 H37 N3 O14 S2 CO[C@@H]1[....
3 6VGF Kd = 180 uM WA3 C42 H68 N6 O27 S4 c1c(nnn1C[....
4 2DV9 - GAL GAL n/a n/a
5 1V6K - GLC GAL n/a n/a
6 1V6L - BGC GAL n/a n/a
7 2DVD - GAL GAL n/a n/a
8 6VC3 Kd = 482 uM QWJ C15 H24 O9 S2 C#CCSC[C@@....
9 2TEP - NGA GAL n/a n/a
10 6V95 Kd = 495 uM QSG C32 H48 N10 O20 c1c(nnn1[C....
11 6VAV Kd = 690 uM QTY C32 H48 N10 O16 c1c(nnn1[C....
12 2DVB - GAL C6 H12 O6 C([C@@H]1[....
13 1V6I - GLC GAL n/a n/a
14 6VAW Kd = 1563 uM S3W C20 H33 N5 O12 CO[C@@H]1[....
15 2PEL Ki = 1.37 mM BGC GAL n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2DVA - MGC GAL n/a n/a
2 6VC4 Kd = 360 uM QWG C22 H37 N3 O14 S2 CO[C@@H]1[....
3 6VGF Kd = 180 uM WA3 C42 H68 N6 O27 S4 c1c(nnn1C[....
4 2DV9 - GAL GAL n/a n/a
5 1V6K - GLC GAL n/a n/a
6 1V6L - BGC GAL n/a n/a
7 2DVD - GAL GAL n/a n/a
8 6VC3 Kd = 482 uM QWJ C15 H24 O9 S2 C#CCSC[C@@....
9 2TEP - NGA GAL n/a n/a
10 6V95 Kd = 495 uM QSG C32 H48 N10 O20 c1c(nnn1[C....
11 6VAV Kd = 690 uM QTY C32 H48 N10 O16 c1c(nnn1[C....
12 2DVB - GAL C6 H12 O6 C([C@@H]1[....
13 1V6I - GLC GAL n/a n/a
14 6VAW Kd = 1563 uM S3W C20 H33 N5 O12 CO[C@@H]1[....
15 2PEL Ki = 1.37 mM BGC GAL n/a n/a
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5T55 Kd = 0.68 nM BGC GAL GLA NGA n/a n/a
2 5T54 Kd = 0.87 nM GLA FUC A2G 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 - MMA MAN n/a n/a
9 2ARB Ka = 26000 M^-1 MAN NAG n/a n/a
10 1N3Q - FRU GLC n/a n/a
11 2AR6 Ka = 63000 M^-1 MAN MAN MAN NAG 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 - MAG GAL FUC FUC n/a n/a
17 1GSL - MAG FUC GAL FUC n/a n/a
18 1V00 - BGC GAL n/a n/a
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 - BGC GAL 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 BGC GAL n/a n/a
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 BGC GAL FUC n/a n/a
30 3ZYR Kd = 4.6 uM NAG ASN NAG BMA MAN MAN NAG NAG n/a n/a
31 3ZVX - MAN MAN MAN n/a n/a
32 5U38 - MMA MAN n/a n/a
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 - GLC GAL n/a n/a
38 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
39 4U36 - SER A2G n/a n/a
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 - MMA MAN n/a n/a
44 5EYY - MMA MAN n/a n/a
45 2BQP - GLC C6 H12 O6 C([C@@H]1[....
46 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
47 2DVA - MGC GAL n/a n/a
48 6VC4 Kd = 360 uM QWG C22 H37 N3 O14 S2 CO[C@@H]1[....
49 6VGF Kd = 180 uM WA3 C42 H68 N6 O27 S4 c1c(nnn1C[....
50 2DV9 - GAL GAL n/a n/a
51 1V6K - GLC GAL n/a n/a
52 1V6L - BGC GAL n/a n/a
53 2DVD - GAL GAL n/a n/a
54 6VC3 Kd = 482 uM QWJ C15 H24 O9 S2 C#CCSC[C@@....
55 2TEP - NGA GAL n/a n/a
56 6V95 Kd = 495 uM QSG C32 H48 N10 O20 c1c(nnn1[C....
57 6VAV Kd = 690 uM QTY C32 H48 N10 O16 c1c(nnn1[C....
58 2DVB - GAL C6 H12 O6 C([C@@H]1[....
59 1V6I - GLC GAL n/a n/a
60 6VAW Kd = 1563 uM S3W C20 H33 N5 O12 CO[C@@H]1[....
61 2PEL Ki = 1.37 mM BGC GAL n/a n/a
62 1G9F - GAL NAG GAL NAG GAL n/a n/a
63 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
64 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
65 2ZMK - EGA GLA n/a n/a
66 2D3S - SER A2G n/a n/a
67 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QWG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 QWG 1 1
2 WA3 0.831325 0.954545
3 S3W 0.427273 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: QWG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VGF; Ligand: WA3; 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: 6vgf.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6VGF; Ligand: WA3; 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: 6vgf.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6VGF; Ligand: WA3; 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: 6vgf.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6VGF; Ligand: WA3; 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: 6vgf.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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