Receptor
PDB id Resolution Class Description Source Keywords
4R6P 1.7 Å NON-ENZYME: BINDING JACALIN-CARBOHYDRATE INTERACTIONS. DISTORTION OF THE LIGAND DETERMINANT OF AFFINITY. ARTOCARPUS INTEGER GALACTOSE SPECIFIC LECTIN BETA-PRISM I FOLD POST TRANSLATIPROTEOLYSIS T-ANTIGEN BINDING PROTEIN PLANT LECTINS GALASUGAR BINDING PROTEIN
Ref.: JACALIN-CARBOHYDRATE INTERACTIONS: DISTORTION OF TH MOLECULE AS A DETERMINANT OF AFFINITY. ACTA CRYSTALLOGR.,SECT.D V. 71 324 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:201;
C:201;
A:202;
E:201;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
ZZ1 GAL G:201;
 Valid;
 none;
 Ka = 12900 M^-1
338.312 n/a O=C1O...
EDO C:202;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UGX 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-T-ANTIGEN (GAL-BETA(1 GALNAC-ALPHA-O-ME) COMPLEX ARTOCARPUS INTEGER ALL BETA SHEET PROTEIN BETA-PRISM I FOLD GALACTOSE-SPECIFIBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF THE CARBOHYDRATE SPECIFICITIES JACALIN: AN X-RAY AND MODELING STUDY J.MOL.BIOL. V. 332 217 2003
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - MBG GAL n/a n/a
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
6 5J51 - GLA GLA n/a n/a
7 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
8 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
6 5J51 - GLA GLA n/a n/a
7 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
8 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
12 4AKB - GAL C6 H12 O6 C([C@@H]1[....
13 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
14 1JOT - A2G GAL n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - A2G GAL n/a n/a
17 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
4 5J4X - MBG GAL n/a n/a
5 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
6 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
7 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
8 5J51 - GLA GLA n/a n/a
9 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
10 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
11 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
12 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
13 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
14 4AKC - A2G GAL n/a n/a
15 4AKB - GAL C6 H12 O6 C([C@@H]1[....
16 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
17 1JOT - A2G GAL n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - A2G GAL n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZZ1 GAL; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZ1 GAL 1 1
2 BGC 4MU BGC 0.814286 0.953488
3 BGC 4MU BGC BGC BGC 0.802817 0.953488
4 BGC ZZ1 BGC 0.788732 0.953488
5 GUM 0.593023 0.732143
6 UMG 0.579545 0.732143
7 04G GAL 0.493671 0.734694
8 GAT 0.477612 0.6875
9 DZN 0.470588 0.930233
10 56N 0.462687 0.804878
11 BDP 4MU XYS BDP XYS 0.455446 0.847826
12 GLA BEZ 0.453333 0.809524
13 GAL PHB 0.450704 0.829268
14 3X8 0.438356 0.767442
15 HNW 0.426667 0.790698
16 6GR 0.421053 0.833333
17 EJN 0.415584 0.723404
18 BGC UWU BGC 0.41 0.816327
19 SA0 0.405405 0.809524
20 4MU 0.4 0.658537
Similar Ligands (3D)
Ligand no: 1; Ligand: ZZ1 GAL; Similar ligands found: 27
No: Ligand Similarity coefficient
1 147 0.9174
2 GLC GLA 0.9101
3 ZZ1 GLA 0.8992
4 GAL NPO 0.8937
5 GLA GAL 0.8886
6 FL9 0.8878
7 PU2 0.8859
8 CHJ 0.8822
9 PNJ 0.8810
10 C3G 0.8798
11 7WD 0.8791
12 MXA 0.8778
13 FE DB1 DB1 0.8755
14 PNW 0.8744
15 JFZ 0.8725
16 CC2 0.8705
17 1OX 0.8704
18 PNG 0.8694
19 IXE 0.8654
20 PTQ 0.8644
21 MBE 0.8626
22 68D 0.8599
23 BXB 0.8574
24 WLL 0.8571
25 2SN 0.8564
26 7NC 0.8542
27 DMB 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UGX; Ligand: MGC GAL; 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: 1ugx.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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