Receptor
PDB id Resolution Class Description Source Keywords
4HGD 2.04 Å EC: 3.5.-.- STRUCTURAL INSIGHTS INTO YEAST NIT2: C169S MUTANT OF YEAST N COMPLEX WITH AN ENDOGENOUS PEPTIDE-LIKE LIGAND SACCHAROMYCES CEREVISIAE NITRILASE SUPERFAMILY OMEGA-AMIDASE HYDROLASE
Ref.: STRUCTURES OF ENZYME-INTERMEDIATE COMPLEXES OF YEAS INSIGHTS INTO ITS CATALYTIC MECHANISM AND DIFFERENT SUBSTRATE SPECIFICITY COMPARED WITH MAMMALIAN NIT2 ACTA CRYSTALLOGR.,SECT.D V. 69 1470 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:404;
A:401;
D:403;
A:403;
A:402;
B:402;
C:403;
C:402;
D:401;
A:405;
D:402;
B:401;
C:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
KGT B:404;
D:405;
A:407;
C:405;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
306.292 C10 H14 N2 O7 S C(CC(...
CAC A:406;
B:403;
C:404;
D:404;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
136.989 C2 H6 As O2 C[As]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HGD 2.04 Å EC: 3.5.-.- STRUCTURAL INSIGHTS INTO YEAST NIT2: C169S MUTANT OF YEAST N COMPLEX WITH AN ENDOGENOUS PEPTIDE-LIKE LIGAND SACCHAROMYCES CEREVISIAE NITRILASE SUPERFAMILY OMEGA-AMIDASE HYDROLASE
Ref.: STRUCTURES OF ENZYME-INTERMEDIATE COMPLEXES OF YEAS INSIGHTS INTO ITS CATALYTIC MECHANISM AND DIFFERENT SUBSTRATE SPECIFICITY COMPARED WITH MAMMALIAN NIT2 ACTA CRYSTALLOGR.,SECT.D V. 69 1470 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HGD - KGT C10 H14 N2 O7 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HGD - KGT C10 H14 N2 O7 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HGD - KGT C10 H14 N2 O7 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KGT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 KGT 1 1
2 GSH 0.592593 0.923077
3 HCG 0.561404 0.9
4 HGS 0.419355 0.857143
5 MP2 0.402985 0.777778
6 GSM 0.4 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: KGT; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ALA ALA ALA ALA 0.9036
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HGD; Ligand: KGT; 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: 4hgd.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HGD; Ligand: KGT; 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: 4hgd.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HGD; Ligand: KGT; 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: 4hgd.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HGD; Ligand: KGT; 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: 4hgd.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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