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Receptor
PDB id Resolution Class Description Source Keywords
5BX3 1.96 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH1 GLUCOSIDASE WITH DEOXYNOJIRIMYCIN THERMOANAEROBACTERIUM XYLANOLYTICUM LXORGANISM_TAXID: 858215 THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE DEOXYNOJIRIMYCIN HYDROLASE
Ref.: BACTERIAL BETA-GLUCOSIDASE REVEALS THE STRUCTURAL A FUNCTIONAL BASIS OF GENETIC DEFECTS IN HUMAN GLUCOCEREBROSIDASE 2 (GBA2) ACS CHEM.BIOL. V. 11 1891 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:911;
A:915;
A:906;
A:910;
A:914;
A:913;
A:905;
A:912;
A:908;
A:902;
A:903;
A:907;
A:916;
A:904;
A:909;
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;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:917;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO A:918;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NOJ A:901;
Valid;
none;
Ki = 0.13 uM
163.172 C6 H13 N O4 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BX3 1.96 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH1 GLUCOSIDASE WITH DEOXYNOJIRIMYCIN THERMOANAEROBACTERIUM XYLANOLYTICUM LXORGANISM_TAXID: 858215 THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE DEOXYNOJIRIMYCIN HYDROLASE
Ref.: BACTERIAL BETA-GLUCOSIDASE REVEALS THE STRUCTURAL A FUNCTIONAL BASIS OF GENETIC DEFECTS IN HUMAN GLUCOCEREBROSIDASE 2 (GBA2) ACS CHEM.BIOL. V. 11 1891 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Ki = 69 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Ki = 69 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5BX3 Ki = 0.13 uM NOJ C6 H13 N O4 C1[C@@H]([....
2 5O0S - 9FQ C7 H12 O8 S C([C@@H]1[....
3 5BX4 Ki = 0.34 uM GIM C8 H13 N2 O4 c1c[n+]2c(....
4 5OST Ki = 69 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
5 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ 1 1
2 DGJ 1 1
3 DMJ 1 1
4 IMR 0.703704 0.853659
5 EDG 0.703704 0.853659
6 1AB 0.703704 0.853659
7 LDU 0.703704 0.853659
8 HQ6 0.454545 0.765957
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BX3; Ligand: NOJ; Similar sites found with APoc: 44
This union binding pocket(no: 1) in the query (biounit: 5bx3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4B7S QLE 1.6055
2 3QRY DMJ 1.87793
3 4ITU 1HS 2.23048
4 4S00 AKR 2.23714
5 1WPQ 13P 2.29226
6 5JNW 6LJ 2.51572
7 5M7Y MAN MAN MAN 2.52874
8 2X3J X3J 2.58065
9 5K8P 6R8 2.82353
10 2J62 GSZ 2.86195
11 3EWC MCF 2.96496
12 2F6D ACR 3.25203
13 5GOP SUC 3.2538
14 5W19 9TD 3.64026
15 5Z74 SUC 3.71991
16 4IRX INS 4.05405
17 6B5G NAD 4.25963
18 4GC1 MAN MAN 4.34783
19 3WUC GLC GAL 4.37956
20 2JF4 VDM 4.48598
21 2OMN IPH 4.60829
22 5YU3 NAD 4.94186
23 5YU3 PRO 4.94186
24 4WVB GLC 5
25 1XSE NDP 5.08475
26 4JX1 CAH 5.30973
27 5OC1 ANN 5.84071
28 4UTG ANP 6.06936
29 1GAH ACR 6.15711
30 5N6N SUC 6.25
31 5GWT SIN 6.47482
32 2WSB NAD 6.69291
33 1SLT NDG GAL 6.71642
34 3SQG COM 7.15935
35 4J7U NAP 7.63889
36 4J7U YTZ 7.63889
37 5V8E CIT 8.09062
38 3LA3 2FT 8.64198
39 4YEE 4CQ 11.1111
40 1LOP SIN ALA PRO ALA NIT 11.5854
41 3EKK GS2 11.7264
42 2CI5 HCS 11.9718
43 5ZCO TGL 34.0426
44 5Z84 TGL 34.0426
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