Receptor
PDB id Resolution Class Description Source Keywords
5NZP 1.3 Å EC: 1.1.1.95 CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE WITH 3-HYDROXYBENZISOXAZOLE HOMO SAPIENS DEHYDROGENASE SERINE METABOLISM FBDD OXIDOREDUCTASE
Ref.: VALIDATING AND ENABLING PHOSPHOGLYCERATE DEHYDROGEN (PHGDH) AS A TARGET FOR FRAGMENT-BASED DRUG DISCOVE PHGDH-AMPLIFIED BREAST CANCER. ONCOTARGET V. 9 13139 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9EW B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 6.5 mM
135.12 C7 H5 N O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N53 1.48 Å EC: 1.1.1.95 CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE WITH N-(3-CHLORO-4-METHOXYPHENYL) ACETAMIDE HOMO SAPIENS DEHYDROGENASE SERINE METABOLISM FBDD OXIDOREDUCTASE
Ref.: VALIDATING AND ENABLING PHOSPHOGLYCERATE DEHYDROGEN (PHGDH) AS A TARGET FOR FRAGMENT-BASED DRUG DISCOVE PHGDH-AMPLIFIED BREAST CANCER. ONCOTARGET V. 9 13139 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5N53 Kd = 2.8 mM 8NB C9 H10 Cl N O2 CC(=O)Nc1c....
2 5NZP Kd = 6.5 mM 9EW C7 H5 N O2 c1ccc2c(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5N53 Kd = 2.8 mM 8NB C9 H10 Cl N O2 CC(=O)Nc1c....
2 5NZP Kd = 6.5 mM 9EW C7 H5 N O2 c1ccc2c(c1....
3 5OFV Kd = 26.2 mM 9TZ C8 H7 F O2 Cc1ccc(cc1....
4 5OFW Kd = 1.6 mM 9TW C7 H5 Cl F N O c1cc(c(cc1....
5 5N6C Ka = 22500 M^-1 NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5N53 Kd = 2.8 mM 8NB C9 H10 Cl N O2 CC(=O)Nc1c....
2 5NZP Kd = 6.5 mM 9EW C7 H5 N O2 c1ccc2c(c1....
3 5OFV Kd = 26.2 mM 9TZ C8 H7 F O2 Cc1ccc(cc1....
4 5OFW Kd = 1.6 mM 9TW C7 H5 Cl F N O c1cc(c(cc1....
5 5N6C Ka = 22500 M^-1 NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9EW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9EW 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N53; Ligand: 8NB; 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: 5n53.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N53; Ligand: 8NB; 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: 5n53.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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