Receptor
PDB id Resolution Class Description Source Keywords
1AFB 1.9 Å NON-ENZYME: BINDING STRUCTURAL BASIS OF GALACTOSE RECOGNITION IN C-TYPE ANIMAL LECTINS RATTUS NORVEGICUS C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF GALACTOSE RECOGNITION BY C-TYPE ANIMAL LECTINS. J.BIOL.CHEM. V. 271 6679 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA 1:2;
1:227;
1:3;
2:1;
2:227;
2:3;
3:1;
3:2;
3:227;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL 1:4;
3:4;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NGA 1:1;
2:2;
3:3;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BCJ 2.1 Å NON-ENZYME: BINDING MANNOSE-BINDING PROTEIN-A MUTANT (QPDWGHV) COMPLEXED WITH N- ACETYL-D-GALACTOSAMINE RATTUS NORVEGICUS LECTIN C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: MECHANISM OF N-ACETYLGALACTOSAMINE BINDING TO A C-TYPE ANIMAL LECTIN CARBOHYDRATE-RECOGNITION DOMAIN. J.BIOL.CHEM. V. 273 19502 1998
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 403 families.
1 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)NC1C....
2 1AFB - NGA C8 H15 N O6 CC(=O)NC1C....
3 1KWW - MFU C7 H14 O5 CC1C(C(C(C....
4 1KX0 - MAN MAN n/a n/a
5 1KWX - MFB C7 H14 O5 CC1C(C(C(C....
6 1KWY - MAN MAN n/a n/a
7 1KWU - MMA C7 H14 O6 COC1C(C(C(....
8 1FIH - NGA C8 H15 N O6 CC(=O)NC1C....
9 4KMB - G4S MAG FUC n/a n/a
10 1BCH - NGA C8 H15 N O6 CC(=O)NC1C....
11 1KWZ - MAN MAN n/a n/a
12 1AFA - MBG C7 H14 O6 COC1C(C(C(....
13 3KMB - FUC C6 H12 O5 CC1C(C(C(C....
14 1KWV - NAG C8 H15 N O6 CC(=O)NC1C....
15 2KMB - SIA GAL MAG FUC n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 316 families.
1 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)NC1C....
2 1AFB - NGA C8 H15 N O6 CC(=O)NC1C....
3 1KWW - MFU C7 H14 O5 CC1C(C(C(C....
4 1KX0 - MAN MAN n/a n/a
5 1KWX - MFB C7 H14 O5 CC1C(C(C(C....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 3IKR - MAN C6 H12 O6 C(C1C(C(C(....
2 1PWB - GLC C6 H12 O6 C(C1C(C(C(....
3 3IKQ - MAN C6 H12 O6 C(C1C(C(C(....
4 3IKP - IPD C6 H11 O9 P C1(C(C(C(C....
5 3IKN - GAL C6 H12 O6 C(C1C(C(C(....
6 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
7 1KZD - NAG C8 H15 N O6 CC(=O)NC1C....
8 1RDK Ki = 114 mM GAL C6 H12 O6 C(C1C(C(C(....
9 1RDI Ki = 8.8 mM MFU C7 H14 O5 CC1C(C(C(C....
10 1RDL Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
11 1KZC - MAN C6 H12 O6 C(C1C(C(C(....
12 1KZB - MAN C6 H12 O6 C(C1C(C(C(....
13 1RDJ Ki = 21.7 mM MFB C7 H14 O5 CC1C(C(C(C....
14 1RDM Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
15 1KZA - MAN C6 H12 O6 C(C1C(C(C(....
16 1AFB - NGA C8 H15 N O6 CC(=O)NC1C....
17 1KWW - MFU C7 H14 O5 CC1C(C(C(C....
18 1KX0 - MAN MAN n/a n/a
19 1KWX - MFB C7 H14 O5 CC1C(C(C(C....
20 1KWY - MAN MAN n/a n/a
21 1KWU - MMA C7 H14 O6 COC1C(C(C(....
22 1FIH - NGA C8 H15 N O6 CC(=O)NC1C....
23 4KMB - G4S MAG FUC n/a n/a
24 1BCH - NGA C8 H15 N O6 CC(=O)NC1C....
25 1KWZ - MAN MAN n/a n/a
26 1AFA - MBG C7 H14 O6 COC1C(C(C(....
27 3KMB - FUC C6 H12 O5 CC1C(C(C(C....
28 1KWV - NAG C8 H15 N O6 CC(=O)NC1C....
29 2KMB - SIA GAL MAG FUC n/a n/a
30 4DN8 - BMA C6 H12 O6 C(C1C(C(C(....
31 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C(C(C1C(C(....
32 3G81 - MMA C7 H14 O6 COC1C(C(C(....
33 2ORJ - BM3 C8 H15 N O6 CC(=O)NC1C....
34 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
35 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
36 2RIE - 293 C7 H14 O6 C1C(C(C(OC....
37 2RIC - GMH GMH n/a n/a
38 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C(C1C(C(C(....
39 3G83 - MAN MAN n/a n/a
40 3G84 - MAN MAN n/a n/a
41 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P C1(C(C(C(C....
42 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCOC1C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGA; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G 1 1
2 NGA 1 1
3 HSQ 1 1
4 BM3 1 1
5 NDG 1 1
6 NAG 1 1
7 BGN 0.638298 0.888889
8 YX1 0.625 0.65
9 STZ 0.612245 0.65
10 16G 0.591837 0.735849
11 BMX 0.591837 0.735849
12 SNG 0.5625 0.866667
13 NGS 0.54902 0.661017
14 CBS CBS 0.54386 0.833333
15 NAG NDG 0.54386 0.833333
16 NAG GDL 0.54386 0.833333
17 NAG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 ASG 0.538462 0.661017
20 2F8 0.530612 0.909091
21 MAG 0.530612 0.909091
22 NLC 0.517857 0.888889
23 GAL NDG 0.517857 0.888889
24 NDG GAL 0.517857 0.888889
25 GAL NAG 0.517857 0.888889
26 NAG NGA 0.517241 0.833333
27 NAG A2G 0.517241 0.833333
28 MAN NAG 0.508772 0.888889
29 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
30 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
31 NDG NAG NAG NDG NAG 0.508197 0.816327
32 NAG NAG NAG NAG NAG 0.508197 0.816327
33 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NAG 0.508197 0.816327
37 NAG NAG NAG 0.508197 0.816327
38 NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NDG 0.508197 0.816327
40 NDG NAG NAG 0.508197 0.816327
41 NDG NAG NAG NDG 0.508197 0.816327
42 NDG NAG NAG NAG 0.508197 0.816327
43 NBG 0.5 0.951219
44 A2G GAL 0.491228 0.888889
45 GAL NGA 0.491228 0.888889
46 GAL A2G 0.491228 0.888889
47 NAG GAL 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NDG NAG 0.47541 0.816327
52 NGA GAL 0.474576 0.888889
53 MAN BMA NAG 0.446154 0.888889
54 NAG GAL GAL 0.446154 0.888889
55 GLA GAL NAG 0.446154 0.888889
56 G6S NAG 0.426471 0.677966
57 FUL GAL NAG 0.426471 0.869565
58 FUC GAL NAG 0.426471 0.869565
59 NDG GAL FUC 0.426471 0.869565
60 FUC GAL NDG 0.426471 0.869565
61 DR2 0.426471 0.869565
62 TNR 0.42623 0.833333
63 GYU 0.42623 0.740741
64 GAL NGA A2G 0.424242 0.833333
65 NAG BDP 0.421875 0.851064
66 AZC 0.415094 0.795918
67 MBG A2G 0.412698 0.851064
68 A2G MBG 0.412698 0.851064
69 SN5 SN5 0.412698 0.705882
70 HS2 0.411765 0.8125
71 5AX 0.411765 0.866667
72 LEC 0.409091 0.655738
73 CTO TMX 0.408451 0.689655
74 TCG 0.408451 0.689655
75 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
76 BMA 0.404762 0.7
77 GXL 0.404762 0.7
78 BGC 0.404762 0.7
79 GLC 0.404762 0.7
80 GLA 0.404762 0.7
81 GAL 0.404762 0.7
82 MAN 0.404762 0.7
83 ALL 0.404762 0.7
84 NAG MUB 0.402778 0.8
85 NAG AMU 0.402778 0.8
86 NGA GAL FUC 0.4 0.869565
87 FUC GAL A2G 0.4 0.869565
88 A2G GLA FUC 0.4 0.869565
89 DR3 0.4 0.869565
90 FUC GLA A2G 0.4 0.869565
91 NAG GAL FUC 0.4 0.869565
92 A2G GAL FUC 0.4 0.869565
93 FUC GL0 A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BCJ; Ligand: NGA; 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: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1bcj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1PWB GLC GLC 5.343e-08 0.75979
2 1PWB GLC 6.593e-08 0.74126
3 2VUZ NAG BMA NAG MAN MAN NAG NAG 2.109e-05 0.5453
4 2GGX NPJ 4.648e-06 0.53006
5 4DN8 BMA 5.464e-07 0.4612
6 1G1T SIA GAL MAG FUC 0.003657 0.43825
7 3PAK MAN 4.7e-06 0.43579
8 4C9G CXT 0.01422 0.40676
9 3ATY FMN 0.02494 0.40289
Pocket No.: 3; Query (leader) PDB : 1BCJ; Ligand: NGA; 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: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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