Receptor
PDB id Resolution Class Description Source Keywords
4ayp 0.85 Å EC: 3.2.1.113 STRUCTURE OF THE GH47 PROCESSING ALPHA-1,2-MANNOSIDASE FROM CAULOBACTER STRAIN K31 IN COMPLEX WITH THIOMANNOBIOSIDE CAULOBACTER SP. HYDROLASE GLYCOSIDE HYDROLASE GH47 CAZY ENZYME-CARBOHYDRINTERACTION MANNOSE GLYCOSIDASE INHIBITION QUANTUM MECHA
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+]
CA A:501;
A:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
Z5L MAN B:1;
Valid;
none;
Kd = 755 nM
n/a n/a
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 6 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 Z5L MAN n/a n/a
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 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 Z5L MAN n/a n/a
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 Z5L MAN n/a n/a
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 (2D)
Ligand no: 1; Ligand: Z5L MAN; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: Z5L MAN; Similar ligands found: 8
No: Ligand Similarity coefficient
1 Z5L MAN 1.0000
2 MMA MAN 0.9318
3 MAN MAN 0.9176
4 MMA LDY 0.9153
5 GLC GLC 0.8946
6 MA1 GLC 0.8861
7 BGC GLC 0.8687
8 Z4Y MAN 0.8562
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NE5; Ligand: KIF; 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: 5ne5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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