Receptor
PDB id Resolution Class Description Source Keywords
1UYQ 2.2 Å EC: 3.2.1.21 MUTATED B-GLUCOSIDASE A FROM PAENIBACILLUS POLYMYXA SHOWING STABILITY PAENIBACILLUS POLYMYXA HYDROLASE B-GLUCOSIDASE MUTATION AFFECTING STABILITY HYDRGLYCOSIDASE CELLULOSE DEGRADATION
Ref.: MUTATED B-GLUCOSIDASE A FROM PAENIBACILLUS POLYMYXA INCREASED STABILITY TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2F A:501;
 Part of Protein;
 none;
 submit data
182.147 C6 H11 F O5 C([C@...
NFG A:502;
 Valid;
 none;
 submit data
348.238 C12 H13 F N2 O9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R4K 2.13 Å EC: 3.2.1.21 STRUCTURE OF BETA-GLUCOSIDASE A FROM PAENIBACILLUS POLYMYXA WITH A MONOVALENT INHIBITOR PAENIBACILLUS POLYMYXA HYDROLASE BETA-GLUCOSIDASE GLYCOSIDASE CARBOHYDRATE CARBMETABOLISM POLISACCHARIDE DEGRADATION COMPLEX INHIBITOR
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF GH1 BETA-GLUC BY MULTIVALENT PYRROLIDINE IMINOSUGARS. BIOORG.CHEM. V. 89 03026 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
4 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
4 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NFG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 NFG 1 1
2 M2F 1 1
3 DCB 0.702703 0.983871
4 MBF NIN BMA BMA 0.658228 0.983871
5 NFG BGC BGC XYS BGC XYS 0.536082 0.953125
6 NFG BGC BGC XYS BGC XYS XYS 0.515152 0.953125
7 FEQ 0.480519 0.875
8 KHP 0.463768 0.777778
9 145 0.44 0.868852
10 PNW 0.424658 0.836066
11 MBE 0.424658 0.836066
12 147 0.424658 0.836066
13 PNG 0.424658 0.836066
14 PNA 0.424658 0.836066
15 GLA NPO 0.424658 0.836066
16 NBZ GLA 0.424658 0.836066
17 PNJ 0.407895 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: NFG; Similar ligands found: 34
No: Ligand Similarity coefficient
1 EQV 0.9316
2 BGC BGC 0.9224
3 E44 0.8960
4 CF1 0.8936
5 C3G 0.8883
6 M0Y 0.8867
7 I0D 0.8858
8 2BE 0.8833
9 AOD 0.8825
10 683 0.8815
11 SHG BGC 0.8805
12 0HV 0.8785
13 BGC GAL 0.8771
14 ABL 0.8767
15 40N 0.8757
16 GCS GCS 0.8750
17 NOY BGC 0.8705
18 BXZ 0.8697
19 CQU 0.8695
20 2GE 0.8694
21 2XY 0.8670
22 FSE 0.8669
23 GAL PHB 0.8654
24 BMA BMA 0.8651
25 QLH 0.8623
26 TMP 0.8622
27 2RB 0.8618
28 CZA 0.8613
29 BMA BGC 0.8612
30 C5Q 0.8592
31 BNY 0.8576
32 SCG 0.8574
33 IFM BGC 0.8558
34 GLA BEZ 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6R4K; Ligand: JSK; 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: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback