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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KIF A:501;
Valid;
none;
Kd = 39 nM
232.191 C8 H12 N2 O6 C([C@...
CA A:503;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:505;
Part of Protein;
none;
submit data
22.99 Na [Na+]
BTB A:504;
Invalid;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
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: KIF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KIF 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 with APoc: 25
This union binding pocket(no: 1) in the query (biounit: 5ne5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4PNO U5P None
2 4GNC ASO 1.67224
3 1XUJ BOZ 1.79372
4 3BU1 HSM 2.02703
5 5IJJ I6P 2.08333
6 3KFC 61X 2.37154
7 4MGA 27L 2.7451
8 5LX9 OLB 3.16901
9 4LWM MHO 3.22581
10 1OLT SAM 3.57942
11 6GSG RCO 3.65535
12 5M0T AKG 4.08163
13 3IPQ 965 4.24028
14 1XQP 8HG 4.29688
15 3B6O TMP 4.45344
16 2EA1 GPG 4.4898
17 3FAL LO2 4.51128
18 5W3Y ACO 4.82955
19 6CS8 F9Y 4.9505
20 3DST GRG 5.13595
21 4WGF HX2 5.85366
22 4I4S LAT 8.21918
23 5Z84 CHD 34.7826
24 5ZCO CHD 34.7826
25 1FO3 KIF 46.085
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