Receptor
PDB id Resolution Class Description Source Keywords
4R6Q 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
EDO B:101;
G:203;
F:101;
G:204;
C:203;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
IPA C:204;
H:101;
E:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
NBZ GLA A:201;
E:201;
C:201;
G:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ka = 77900 M^-1
303.267 n/a O(c1c...
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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - MBG GAL n/a n/a
3 4AKC - A2G GAL n/a n/a
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: NBZ GLA; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NPO 1 1
2 NBZ GLA 1 1
3 PNA 1 1
4 PNW 1 1
5 MBE 1 1
6 147 1 1
7 PNG 1 1
8 KHP 0.895833 0.924528
9 NGB 0.754098 0.962264
10 NPJ 0.725806 0.962264
11 NSQ 0.706897 0.731343
12 RCB 0.703125 0.962264
13 GAA 0.661017 0.980769
14 PNJ 0.644068 0.910714
15 GAT 0.62963 0.716981
16 JFZ 0.614035 0.846154
17 GAL PHB 0.614035 0.634615
18 56N 0.611111 0.647059
19 LEC 0.590909 0.836066
20 6ZC 0.590909 0.836066
21 3XN 0.589041 0.809524
22 XTG 0.577465 0.862069
23 A2G NPO GAL 0.575342 0.809524
24 C3G 0.57377 0.830189
25 3X8 0.566667 0.622642
26 HNW 0.548387 0.611111
27 145 0.53125 0.962264
28 LAM 0.530864 0.910714
29 GLA BEZ 0.507692 0.653846
30 6Y2 0.493671 0.796875
31 LEC NGA 0.493671 0.796875
32 BDP NPO NDG BDP NDG 0.442105 0.796875
33 DCB 0.432099 0.822581
34 BDP NPO GNS BDP 0.431579 0.675676
35 SA0 0.430769 0.622642
36 BDP NPO GNS BDP GNS BDP GNS 0.427083 0.689189
37 6GR 0.426471 0.641509
38 A24 0.425287 0.689189
39 1DM 0.425287 0.68
40 NFG 0.424658 0.836066
41 M2F 0.424658 0.836066
42 7KP 0.410959 0.622642
43 04G GAL 0.407895 0.637931
44 MBF NIN BMA BMA 0.406977 0.822581
45 A32 0.406593 0.689189
46 XYS NPO XYS 0.405405 0.907407
47 AI1 0.4 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: NBZ GLA; Similar ligands found: 89
No: Ligand Similarity coefficient
1 ZZ1 GLA 0.9260
2 1UR 0.9202
3 BWG 0.8993
4 5TU 0.8979
5 5YA 0.8974
6 LU2 0.8930
7 TVZ 0.8922
8 ECZ 0.8910
9 7FZ 0.8909
10 AGI 0.8908
11 5R9 0.8907
12 801 0.8887
13 IY5 0.8884
14 MRE 0.8882
15 M3W 0.8879
16 6T5 0.8876
17 QC1 0.8852
18 A63 0.8849
19 NU3 0.8846
20 BQZ 0.8844
21 041 0.8842
22 2ZI 0.8842
23 5WW 0.8838
24 BGC GLA 0.8838
25 F36 0.8825
26 697 0.8818
27 1V8 0.8817
28 8E3 0.8816
29 E9L 0.8809
30 F1T 0.8809
31 BO1 0.8808
32 MR4 0.8798
33 GLC GLA 0.8792
34 97K 0.8790
35 CWE 0.8785
36 CDJ 0.8779
37 O9Z 0.8777
38 6BK 0.8776
39 GAL NPO 0.8774
40 IMK 0.8774
41 CT7 0.8772
42 1V1 0.8767
43 BJ4 0.8765
44 3Q0 0.8757
45 MR5 0.8756
46 AUY 0.8755
47 DFL 0.8747
48 SGW 0.8745
49 120 0.8745
50 WCU 0.8743
51 TH1 0.8737
52 244 0.8734
53 20D 0.8731
54 245 0.8729
55 VT3 0.8727
56 JNW 0.8724
57 3DQ 0.8724
58 F18 0.8720
59 DGO Z61 0.8716
60 EDZ 0.8704
61 JFS 0.8702
62 8M5 0.8702
63 H2W 0.8702
64 53X 0.8695
65 7D0 0.8693
66 338 0.8688
67 U13 0.8686
68 INI 0.8683
69 SZ5 0.8663
70 NW1 0.8662
71 W8L 0.8647
72 MHB 0.8635
73 ZRL 0.8634
74 BUX 0.8634
75 ISX 0.8631
76 CJN 0.8630
77 NKI 0.8629
78 UAY 0.8616
79 BGC BGC 0.8613
80 O9T 0.8604
81 7LU 0.8596
82 FLF 0.8591
83 LZ7 0.8590
84 MQR 0.8587
85 NTI 0.8571
86 RR7 GLC 0.8564
87 IDD 0.8560
88 O9Q 0.8550
89 GLC BGC 0.8548
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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