Receptor
PDB id Resolution Class Description Source Keywords
1THZ 1.8 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF AVIAN AICAR TRANSFORMYLASE IN COMPLEX WITH A NOVEL INHIBITOR IDENTIFIED BY VIRTUAL LIGAND S CREENING GALLUS GALLUS ATIC VIRTUAL LIGAND SCREENING PURINE BIOSYNTHESIS CANCER TARGET TRANSFERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF AVIAN AMINOIMIDAZOLE-4-CARBOXAMIDE RIBONUCLEOTIDE TRANSFORMYLASE IN COMPLEX WITH A NOVEL NON-FOLATE INHIBITOR IDENTIFIED BY VIRTUAL LIGAND SCREENING. J.BIOL.CHEM. V. 279 50555 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
326 A:4001;
B:3001;
Valid;
Valid;
none;
none;
Ki = 7.1 uM
496.471 C18 H16 N4 O9 S2 Cc1cc...
K A:5001;
B:5002;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZ0 2.5 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN C OMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS IMPCH DOMAIN = ALPHA/BETA/ALPHA AICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS1 ALPHA + BETA DOMAIN TRANSFERASE HYDROLASE
Ref.: STRUCTURE OF AVIAN AICAR TRANSFORMYLASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF IDENTIFIES THE FOLATE BINDING SITE. BIOCHEMISTRY V. 42 10904 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 326; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 326 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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