Receptor
PDB id Resolution Class Description Source Keywords
5KK7 1.73 Å EC: 3.2.1.113 CRYSTAL STRUCTURE OF THE CLASS I HUMAN ENDOPLASMIC RETICULUM ALPHA-MANNOSIDASE T688A MUTANT AND THIO-DISACCHARIDE SUBSTRC OMPLEX HOMO SAPIENS ALPHA/ALPHA-BARREL CATION REPLACEMENT PROTEIN-GLYCAN INTERHYDROLASE
Ref.: SUBSTRATE RECOGNITION AND CATALYSIS BY GH47 ALPHA-MANNOSIDASES INVOLVED IN ASN-LINKED GLYCAN MA IN THE MAMMALIAN SECRETORY PATHWAY. PROC. NATL. ACAD. SCI. V. 113 E7890 2016 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:701;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
1PS A:709;
A:704;
Invalid;
Invalid;
none;
none;
submit data
201.243 C8 H11 N O3 S c1cc[...
BU1 B:703;
A:705;
A:706;
B:706;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
90.121 C4 H10 O2 C(CCO...
SO4 A:702;
B:702;
A:703;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ACT B:705;
A:708;
B:707;
A:707;
B:704;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
Z5L MAN D:1;
C:1;
Valid;
Valid;
none;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FO3 1.75 Å EC: 3.2.1.113 CRYSTAL STRUCTURE OF HUMAN CLASS I ALPHA1,2-MANNOSIDASE IN COMPLEX WITH KIFUNENSINE HOMO SAPIENS ALPHA-ALPHA7 BARREL HYDROLASE
Ref.: STRUCTURAL BASIS FOR CATALYSIS AND INHIBITION OF N-GLYCAN PROCESSING CLASS I ALPHA 1,2-MANNOSIDASES. J.BIOL.CHEM. V. 275 41287 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5KIJ - NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
2 1FO2 ic50 = 20 uM DMJ C6 H13 N O4 C1[C@H]([C....
3 1FO3 ic50 = 0.2 uM KIF C8 H12 N2 O6 C([C@@H]1[....
4 5KK7 - Z5L MAN n/a n/a
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 5KIJ - NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
2 1FO2 ic50 = 20 uM DMJ C6 H13 N O4 C1[C@H]([C....
3 1FO3 ic50 = 0.2 uM KIF C8 H12 N2 O6 C([C@@H]1[....
4 5KK7 - Z5L MAN n/a n/a
5 1X9D Kd = 110 uM Z5L MAN n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5KKB - LA La [La+3]
2 2RI9 Ki = 0.6 mM MMA LDY n/a n/a
3 1KRE - DMJ C6 H13 N O4 C1[C@H]([C....
4 5KIJ - NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
5 1FO2 ic50 = 20 uM DMJ C6 H13 N O4 C1[C@H]([C....
6 1FO3 ic50 = 0.2 uM KIF C8 H12 N2 O6 C([C@@H]1[....
7 5KK7 - Z5L MAN n/a n/a
8 1DL2 - NAG NDG BMA MAN MAN MAN MAN n/a n/a
9 1G6I - DMJ C6 H13 N O4 C1[C@H]([C....
10 1X9D Kd = 110 uM Z5L MAN n/a n/a
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 : 1FO3; 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: 1fo3.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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