Receptor
PDB id Resolution Class Description Source Keywords
1RSD 2.5 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5- D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENB ENZAMIDE STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 3-(5-AMINO-7-HYDROXY-[13]TRIAZOLO[45-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL- PHENYLSULFANYL)-BENZYL]-BENZAMIDE LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PSB A:1001;
Valid;
none;
ic50 = 0.3 uM
499.544 C25 H21 N7 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RSD 2.5 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5- D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENB ENZAMIDE STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 3-(5-AMINO-7-HYDROXY-[13]TRIAZOLO[45-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL- PHENYLSULFANYL)-BENZYL]-BENZAMIDE LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
2 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
3 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
4 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
5 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
6 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
7 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
8 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
9 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PSB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PSB 1 1
2 A45 0.533333 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
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