Receptor
PDB id Resolution Class Description Source Keywords
4AYR 1.1 Å EC: 3.2.1.113 STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31 IN COMPLEX WITH NOEUROMYCIN CAULOBACTER SP. HYDROLASE GH47 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNGLYCOSIDASE INHIBITION
Ref.: THE REACTION COORDINATE OF A BACTERIAL GH47 ALPHA-MANNOSIDASE: A COMBINED QUANTUM MECHANICAL AN STRUCTURAL APPROACH. ANGEW.CHEM.INT.ED.ENGL. V. 51 10997 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:502;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PE4 A:512;
A:505;
A:510;
A:506;
A:513;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
354.436 C16 H34 O8 CCOCC...
CA A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
IFL A:503;
A:504;
Valid;
Valid;
none;
none;
Kd = 99 nM
161.156 C6 H11 N O4 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NE5 1.05 Å EC: 3.2.1.113 CRYSTAL STRUCTURE OF FAMILY 47 ALPHA-1,2-MANNOSIDASE FROM CA K31 STRAIN IN COMPLEX WITH KIFUNENSINE CAULOBACTER SP. MANNOSIDASE GLYCOSIDASE HYDROLYSIS INHIBITOR HYDROLASE
Ref.: CONFORMATIONAL ANALYSIS OF THE MANNOSIDASE INHIBITO KIFUNENSINE: A QUANTUM MECHANICAL AND STRUCTURAL AP CHEMBIOCHEM V. 18 1496 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4AYR Kd = 99 nM IFL C6 H11 N O4 C1[C@@H]([....
2 5NE5 Kd = 39 nM KIF C8 H12 N2 O6 C([C@@H]1[....
3 4AYP Kd = 755 nM SMD C13 H24 O10 S CO[C@@H]1[....
4 5MEH Kd = 481 nM DMJ C6 H13 N O4 C1[C@H]([C....
5 4AYQ Kd = 47 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AYR Kd = 99 nM IFL C6 H11 N O4 C1[C@@H]([....
2 5NE5 Kd = 39 nM KIF C8 H12 N2 O6 C([C@@H]1[....
3 4AYP Kd = 755 nM SMD C13 H24 O10 S CO[C@@H]1[....
4 5MEH Kd = 481 nM DMJ C6 H13 N O4 C1[C@H]([C....
5 4AYQ Kd = 47 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4AYR Kd = 99 nM IFL C6 H11 N O4 C1[C@@H]([....
2 5NE5 Kd = 39 nM KIF C8 H12 N2 O6 C([C@@H]1[....
3 4AYP Kd = 755 nM SMD C13 H24 O10 S CO[C@@H]1[....
4 5MEH Kd = 481 nM DMJ C6 H13 N O4 C1[C@H]([C....
5 4AYQ Kd = 47 nM MVL C8 H12 N2 O4 c1cn2c(n1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IF7 1 1
2 IFL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NE5; Ligand: KIF; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5ne5.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GNC ASO 0.02078 0.41027 1.67224
2 3BU1 HSM 0.008037 0.42183 2.02703
3 5IJJ I6P 0.01839 0.4078 2.08333
4 4MGA 27L 0.01609 0.40993 2.7451
5 4LWM MHO 0.009403 0.41502 3.22581
6 5M0T AKG 0.02242 0.40236 4.08163
7 3B6O TMP 0.008859 0.42166 4.45344
8 5W3Y ACO 0.02169 0.40076 4.82955
9 4ZOM 4Q3 0.04938 0.40729 5.77778
10 1FO3 KIF 0.0000000001053 0.56167 46.085
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