Receptor
PDB id Resolution Class Description Source Keywords
2DTW 2.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF BASIC WINGED BEAN LECTIN IN COMPLEX WIT GALACTOSE PSOPHOCARPUS TETRAGONOLOBUS LEGUME LECTIN GLYCOSYLATED PROTEIN AGGLUTININ SUGAR BINDIPROTEIN
Ref.: STRUCTURAL BASIS FOR THE CARBOHYDRATE-SPECIFICITY O WINGED-BEAN LECTIN AND ITS DIFFERENTIAL AFFINITY FO GALNAC ACTA CRYSTALLOGR.,SECT.D V. 62 1319 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2GS A:1401;
B:2401;
C:3401;
D:4401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
194.182 C7 H14 O6 CO[C@...
CA A:1303;
B:2303;
C:3303;
D:4303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MN A:1300;
B:2300;
C:3300;
D:4300;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NAG D:501;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC NAG A:501;
B:501;
D:601;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA C:501;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG FUC NDG B:601;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG FUL NAG C:601;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG A:601;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D3S 2.35 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF BASIC WINGED BEAN LECTIN WITH TN-ANTIGE PSOPHOCARPUS TETRAGONOLOBUS LEGUME LECTIN GLYCOSYLATED PROTEIN AGGLUTININ TN-ANTIGENBINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE SPECIFICITY OF BASIC WINGE LECTIN FOR THE TN-ANTIGEN: A CRYSTALLOGRAPHIC, THER AND MODELLING STUDY FEBS LETT. V. 579 6775 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
2 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
3 2ZMK - GLA EGA n/a n/a
4 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1V00 - LAT C12 H22 O11 C([C@@H]1[....
2 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
3 3N36 - GLA C6 H12 O6 C([C@@H]1[....
4 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
5 1UZY - GAL BGC n/a n/a
6 1LTE - BGC GAL n/a n/a
7 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
8 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
9 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
10 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
11 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
13 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
14 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
15 2ZMK - GLA EGA n/a n/a
16 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
50% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
2 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
3 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
4 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
5 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
6 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
7 1S1A - MAN MMA n/a n/a
8 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
9 1N3Q - GLC BDF n/a n/a
10 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
11 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
12 1N3P - GLC FRU n/a n/a
13 2ARX - MAN MAN n/a n/a
14 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
15 1LED - FUC GAL MAG FUC n/a n/a
16 1GSL - FUC GAL MAG FUC n/a n/a
17 1V00 - LAT C12 H22 O11 C([C@@H]1[....
18 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
19 3N36 - GLA C6 H12 O6 C([C@@H]1[....
20 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
21 1UZY - GAL BGC n/a n/a
22 1LTE - BGC GAL n/a n/a
23 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
24 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
25 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
26 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
27 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
28 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
29 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
30 3ZVX - MAN MAN MAN n/a n/a
31 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
32 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
33 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
35 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
36 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
37 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
38 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
39 3WCS - MAN NAG GAL n/a n/a
40 3WOG - MAN NAG n/a n/a
41 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
42 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
43 2BQP - GLC C6 H12 O6 C([C@@H]1[....
44 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
45 2DVA - GAL MGC n/a n/a
46 2DV9 - GAL GAL n/a n/a
47 1V6K - GAL GLC n/a n/a
48 1V6L - GAL BGC n/a n/a
49 2DVD - GAL GAL n/a n/a
50 2TEP - GAL NGA n/a n/a
51 2DVB - GAL C6 H12 O6 C([C@@H]1[....
52 1V6I - GAL GLC n/a n/a
53 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
54 1G9F - GAL NAG GAL NAG GAL n/a n/a
55 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
56 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
57 2ZMK - GLA EGA n/a n/a
58 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
59 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2GS; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 2GS 1 1
2 ALX 0.512195 0.674419
3 BNX 0.512195 0.674419
4 3MG 0.5 1
5 AHR 0.454545 0.764706
6 FUB 0.454545 0.764706
7 32O 0.454545 0.764706
8 Z6J 0.454545 0.764706
9 RIB 0.454545 0.764706
10 AMG 0.45 1
11 MMA 0.45 1
12 MBG 0.45 1
13 GYP 0.45 1
14 2M4 0.446809 0.857143
15 MAN MAN 0.446809 0.857143
16 BGC BGC 0.446809 0.857143
17 WOO 0.432432 0.875
18 GLC 0.432432 0.875
19 GIV 0.432432 0.875
20 GLA 0.432432 0.875
21 BGC 0.432432 0.875
22 ALL 0.432432 0.875
23 BMA 0.432432 0.875
24 MAN 0.432432 0.875
25 GAL 0.432432 0.875
26 GXL 0.432432 0.875
27 FUC GAL 0.431373 0.857143
28 BGL 0.431373 0.756098
29 BMA BMA MAN 0.403846 0.833333
30 1GN 0.4 0.7
31 G2F 0.4 0.777778
32 X6X 0.4 0.7
33 GCS 0.4 0.7
34 GAF 0.4 0.777778
35 SHG 0.4 0.777778
36 2FG 0.4 0.777778
37 PA1 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D3S; Ligand: TNR; 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: 2d3s.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2D3S; Ligand: TNR; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 2d3s.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BUK FAD 0.04188 0.40215 2.89256
2 3E1T FAD 0.03572 0.40488 3.30579
3 4M52 FAD 0.04126 0.40086 3.30579
4 3LKF PC 0.01335 0.40549 3.71901
5 3HQP OXL 0.02449 0.40057 3.71901
6 1WB4 SXX 0.01739 0.40146 4.13223
7 5EB4 FAD 0.01207 0.42604 4.54545
8 3W8X FAD 0.02607 0.41268 4.54545
9 4BV6 FAD 0.02572 0.41044 4.54545
10 3OBT SLB 0.0238 0.40118 5.3719
11 2Z3Y F2N 0.04193 0.40132 6.19835
12 2HYR BGC GLC 0.00852 0.41701 6.55738
13 2GUE NAG 0.01311 0.41115 6.55738
14 2GUC MAN 0.01 0.40637 6.55738
15 2NU5 NAG 0.01055 0.40396 6.55738
16 4ZGR NGA GAL 0.0154 0.40205 7.85124
17 1RBL CAP 0.01142 0.40643 13.2231
18 3QVP FAD 0.0192 0.41859 14.4628
19 2DUR MAN MAN 0.01386 0.40119 28.9256
Pocket No.: 3; Query (leader) PDB : 2D3S; Ligand: TNR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2d3s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2D3S; Ligand: TNR; Similar sites found: 12
This union binding pocket(no: 4) in the query (biounit: 2d3s.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RZM E4P 0.01014 0.42001 2.06612
2 2C0U FAD NBT 0.03286 0.40143 3.30579
3 3GD4 FAD 0.03204 0.40198 4.54545
4 3F3E LEU 0.03089 0.40277 4.95868
5 2YGM GLA NAG GAL FUC 0.005615 0.42241 6.19835
6 3AD8 NAD 0.02467 0.40461 6.19835
7 4S00 AKR 0.01604 0.40635 7.85124
8 1DQS NAD 0.03711 0.4015 7.85124
9 4GUT FAD 0.044 0.40259 10.4839
10 4HSU FAD 0.04435 0.40087 10.4839
11 3LAD FAD 0.02619 0.4109 10.7438
12 2F5Z FAD 0.02819 0.41012 12.5
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