Receptor
PDB id Resolution Class Description Source Keywords
5J51 1.67 Å NON-ENZYME: BINDING STRUCTURE OF TETRAMERIC JACALIN COMPLEXED WITH GAL ALPHA-(1, AGGLUTININ ALPHA CHAIN ARTOCARPUS INTEGER
Ref.: EFFECT OF LINKAGE ON THE LOCATION OF REDUCING AND NONREDUCING SUGARS BOUND TO JACALIN. IUBMB LIFE V. 68 971 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLA GLA I:1;
J:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
EDO C:204;
E:208;
E:201;
E:204;
E:203;
C:208;
E:211;
E:206;
G:202;
G:204;
E:207;
E:209;
G:203;
C:206;
A:203;
C:202;
G:201;
C:207;
A:201;
E:210;
C:210;
E:205;
C:203;
C:201;
C:205;
C:209;
E:202;
A:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
IPA A:205;
B:101;
A:204;
C:211;
A:206;
E:212;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
PEG A:207;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
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: GLA GLA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLA GLA; Similar ligands found: 40
No: Ligand Similarity coefficient
1 GLA GLA 1.0000
2 GAL GLA 0.9528
3 ADA ADA 0.9511
4 BQZ 0.9380
5 ADA AQA 0.9344
6 MBG GLA 0.9340
7 GTR ADA 0.9295
8 MAN GLC 0.9199
9 GLC GLC 0.9196
10 GLA BEZ 0.9162
11 GAA 0.9160
12 EGA GLA 0.9074
13 GTR AQA 0.9019
14 BGC GAL 0.9017
15 GAT 0.9011
16 BGC BGC 0.8978
17 F9W 0.8956
18 IFM BMA 0.8938
19 BMA BMA 0.8893
20 GAL GAL 0.8856
21 NOJ GLC 0.8838
22 MHD GAL 0.8818
23 BDF GLC 0.8775
24 YIO GAL 0.8769
25 SGC GLC 0.8763
26 BGC OXZ 0.8757
27 145 0.8706
28 BMA GAL 0.8699
29 BMA IFM 0.8683
30 MAN BMA 0.8653
31 GLC FRU 0.8647
32 NOY BGC 0.8617
33 MYG 0.8616
34 D2M 0.8611
35 RR7 GLC 0.8608
36 56N 0.8579
37 47N 0.8543
38 IFM BGC 0.8540
39 Z4R MAN 0.8525
40 BMA BGC 0.8525
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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