Receptor
PDB id Resolution Class Description Source Keywords
4R6O 1.6 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 G:206;
E:206;
F:101;
E:207;
E:208;
F:102;
G:204;
E:205;
A:203;
G:203;
G:205;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
ZZ1 GLA G:201;
C:201;
A:201;
E:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ka = 335000 M^-1
n/a n/a
EDO E:204;
E:203;
 Invalid;
Invalid;
 none;
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 GLA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ZZ1 GLA; Similar ligands found: 43
No: Ligand Similarity coefficient
1 ZZ1 GLA 1.0000
2 NBZ GLA 0.9260
3 BGC GLA 0.9164
4 BGC BGC 0.9126
5 GLA NPO 0.9064
6 OUA 0.9051
7 OUG 0.9040
8 GAA 0.9010
9 OT4 0.9003
10 ZZ1 GAL 0.8992
11 MYC 0.8991
12 GLC GLA 0.8957
13 LU2 0.8950
14 OSJ 0.8934
15 IRH 0.8906
16 GLA BEZ 0.8885
17 QUE 0.8846
18 147 0.8845
19 7LU 0.8806
20 4AJ 0.8801
21 338 0.8794
22 BGC GAL 0.8788
23 6BK 0.8784
24 5R9 0.8755
25 6X1 0.8752
26 68D 0.8747
27 6B5 0.8717
28 GAL BGC 0.8716
29 HWB 0.8714
30 7FZ 0.8688
31 OSD 0.8671
32 OSG 0.8671
33 GLA GAL 0.8658
34 6FX 0.8649
35 XMM 0.8641
36 NQE 0.8641
37 8E3 0.8630
38 8E6 0.8611
39 DTK 0.8603
40 JFZ 0.8600
41 LEC 0.8578
42 NKH 0.8569
43 MTB 0.8567
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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