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 (4)
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 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (4)
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 5BX5 Ki = 4 mM BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (4)
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 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 DGJ 1 1
2 NOJ 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: 18
This union binding pocket(no: 1) in the query (biounit: 5bx3.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QRY DMJ 0.01128 0.41224 1.87793
2 4S00 AKR 0.02034 0.40142 2.23714
3 1WPQ 13P 0.01682 0.40516 2.29226
4 5JNW 6LJ 0.01067 0.42529 2.51572
5 5K8P 6R8 0.009311 0.4117 2.82353
6 3W7T BMA 0.006674 0.41387 3.02632
7 2F6D ACR 0.00335 0.4121 3.25203
8 4IRX INS 0.009014 0.40797 4.05405
9 4GC1 MAN MAN 0.003956 0.41201 4.34783
10 2OMN IPH 0.01996 0.40098 4.60829
11 4JX1 CAH 0.0164 0.4088 5.30973
12 1GAH ACR 0.004414 0.40743 6.15711
13 2WSB NAD 0.01407 0.42271 6.69291
14 1SLT NDG GAL 0.005031 0.43304 6.71642
15 3LA3 2FT 0.02009 0.40182 8.64198
16 4YEE 4CQ 0.0138 0.41004 11.1111
17 1LOP SIN ALA PRO ALA NIT 0.01359 0.40184 11.5854
18 2CI5 HCS 0.005034 0.43158 11.9718
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