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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: 25
This union binding pocket(no: 7) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 4CQK PIO None
3 2WR9 MAN MAN None
4 2XOC ADP 2.47934
5 5W6Y TRP 2.47934
6 3KO0 TFP 2.9703
7 5CIC 51R 4.13223
8 2BCG GER 4.95868
9 1FUR MLT 4.95868
10 3CT5 NAG NAG NAG 4.95868
11 4AF5 CIT 5.78512
12 6F5W KG1 5.78512
13 5LX9 OLB 5.78512
14 1AX2 NDG GAL 7.43802
15 4NTO 1PW 8.26446
16 6BMS POV 9.09091
17 3UG4 AHR 9.09091
18 6G47 SIA 9.09091
19 5OCA 9QZ 9.09091
20 2BWN SIN 9.09091
21 5XQL C2E 9.91736
22 4G86 BNT 10.7438
23 4NZ6 DLY 10.7438
24 4WBD CIT 11.5702
25 1VAY AZA 16.5289
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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