Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:303;
B:1303;
C:2303;
D:3303;
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:300;
B:1300;
C:2300;
D:3300;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NAG C:601;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC A:601;
Part of Protein;
none;
submit data
367.351 n/a O=C(N...
NAG FUC NAG A:501;
B:501;
B:601;
D:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
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
TNR A:401;
B:1401;
C:2401;
D:3401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
308.285 C11 H20 N2 O8 CC(=O...
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: TNR; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 TNR 1 1
2 3YW 0.683333 0.895833
3 MAG 0.559322 0.84
4 2F8 0.559322 0.84
5 NG1 0.548387 0.741379
6 GN1 0.548387 0.741379
7 MAN NAG 0.492754 0.86
8 NDG NAG 0.486111 0.865385
9 NAG GAL 0.485714 0.86
10 NGA GAL 0.485714 0.86
11 GAL NAG 0.485714 0.86
12 NAG NGA 0.478873 0.882353
13 NAG A2G 0.478873 0.882353
14 NAG MBG 0.478873 0.826923
15 A2G MBG 0.472222 0.826923
16 MBG A2G 0.472222 0.826923
17 GYU 0.464789 0.854545
18 57S 0.461538 0.762712
19 ACE SER SER VAL GLY A2G 0.460674 0.87037
20 CBS CBS 0.458333 0.882353
21 NAG NDG 0.458333 0.882353
22 NAG GDL 0.458333 0.882353
23 CBS 0.458333 0.882353
24 NAG NM9 0.45 0.867925
25 MA8 0.445946 0.901961
26 NDG NAG NAG 0.434211 0.865385
27 NDG NAG NAG NDG NAG 0.434211 0.865385
28 NDG NAG NAG NDG 0.434211 0.865385
29 CTO 0.434211 0.865385
30 NAG NAG NAG NDG 0.434211 0.865385
31 NAG NAG NAG 0.434211 0.865385
32 NAG NAG 0.434211 0.867925
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.434211 0.865385
34 NAG NAG NAG NAG NAG 0.434211 0.865385
35 NDG NAG NAG NAG 0.434211 0.865385
36 NAG NAG NAG NAG NAG NAG 0.434211 0.865385
37 NAG NAG NAG NAG NDG NAG 0.434211 0.865385
38 NAG NAG NAG NAG NDG 0.434211 0.865385
39 NAG NAG NAG NAG 0.434211 0.865385
40 NAG NAG NDG 0.434211 0.865385
41 GAL SER A2G 0.43038 0.901961
42 A2G SER GAL 0.43038 0.901961
43 GAL TNR 0.43038 0.901961
44 NGA SER GAL 0.43038 0.901961
45 6ZC 0.428571 0.676923
46 LEC 0.428571 0.676923
47 BM3 0.42623 0.833333
48 NDG 0.42623 0.833333
49 NAG 0.42623 0.833333
50 A2G 0.42623 0.833333
51 HSQ 0.42623 0.833333
52 NGA 0.42623 0.833333
53 NAG MAN MMA 0.425 0.826923
54 NAG MUB 0.421687 0.849057
55 NAG AMU 0.421687 0.849057
56 A2G GAL FUC 0.419753 0.843137
57 FUC GAL A2G 0.419753 0.843137
58 A2G GLA FUC 0.419753 0.843137
59 NGA GAL FUC 0.419753 0.843137
60 FUC GL0 A2G 0.419753 0.843137
61 FUC GLA A2G 0.419753 0.843137
62 NGA GAL BGC 0.417722 0.86
63 3QL 0.417722 0.818182
64 GYT 0.417722 0.783333
65 DLD 0.416667 0.766667
66 SNG 0.415385 0.769231
67 NAG NGO 0.4125 0.785714
68 NAG MAN MAN 0.409639 0.86
69 NAG MAN BMA 0.409639 0.86
70 AH0 NAG 0.404762 0.789474
71 ACA SER SER VAL GLY A2G 0.401961 0.810345
72 NAG AMU NAG AMV 0.4 0.833333
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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