Receptor
PDB id Resolution Class Description Source Keywords
4xps 2.1 Å EC: 3.2.1.22 CRYSTAL STRUCTURE OF THE MUTANT D365A OF PEDOBACTER SALTANS ALPHA-GALACTOSIDASE COMPLEXED WITH P-NITROPHENYL-ALPHA- G ALACTOPYRANOSIDE PEDOBACTER SALTANS HYDROLASE TIM-BARREL GH31
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF NOVE BACTERIAL ALPHA-GALACTOSIDASES BELONGING TO GLYCOSI HYDROLASE FAMILY 31 BIOCHEM.J. V. 469 145 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1005;
A:1004;
A:1003;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GLA NPO A:1001;
 Valid;
 none;
 submit data
301.251 n/a O=[N+...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XPQ 1.85 Å EC: 3.2.1.22 CRYSTAL STRUCTURE OF PEDOBACTER SALTANS GH31 ALPHA-GALACTOSI COMPLEXED WITH L-FUCOSE PEDOBACTER SALTANS HYDROLASE TIM-BARREL GH31
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF NOVE BACTERIAL ALPHA-GALACTOSIDASES BELONGING TO GLYCOSI HYDROLASE FAMILY 31 BIOCHEM.J. V. 469 145 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4XPS - GLA NPO n/a n/a
2 4XPQ - FUL C6 H12 O5 C[C@H]1[C@....
3 4XPP - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4XPS - GLA NPO n/a n/a
2 4XPQ - FUL C6 H12 O5 C[C@H]1[C@....
3 4XPP - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XPS - GLA NPO n/a n/a
2 4XPQ - FUL C6 H12 O5 C[C@H]1[C@....
3 4XPP - GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLA NPO; 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: GLA NPO; Similar ligands found: 19
No: Ligand Similarity coefficient
1 BWG 0.9167
2 ZZ1 GLA 0.9064
3 5YA 0.8974
4 5R9 0.8909
5 INI 0.8895
6 GAL NPO 0.8878
7 CT7 0.8877
8 FEQ 0.8816
9 F1T 0.8809
10 C4F 0.8774
11 GLC GLA 0.8754
12 WCU 0.8742
13 BO1 0.8724
14 LI7 0.8682
15 CJN 0.8672
16 YX0 0.8651
17 3WK 0.8651
18 CMG 0.8631
19 ON1 0.8603
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XPQ; Ligand: FUL; 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: 4xpq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XPQ; Ligand: FUL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xpq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4XPQ; Ligand: FUL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4xpq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4XPQ; Ligand: FUL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xpq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4XPQ; Ligand: FUL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4xpq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4XPQ; Ligand: FUL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4xpq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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