Receptor
PDB id Resolution Class Description Source Keywords
4TT8 2.3 Å EC: 1.5.1.6 CRYSTAL STRUCTURE OF THE HYDROLASE DOMAIN OF 10-FORMYLTETRAH DEHYDROGENASE (WILD-TYPE) COMPLEX WITH 10-FORMYL-5,8-DIDEAZ DANIO RERIO 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE HYDROLASE DOMAIN COXIDOREDUCTASE
Ref.: STRUCTURES OF THE HYDROLASE DOMAIN OF ZEBRAFISH 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE AND ITS COM REVEAL A COMPLETE SET OF KEY RESIDUES FOR HYDROLYSI PRODUCT INHIBITION. ACTA CRYSTALLOGR.,SECT.D V. 71 1006 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTB A:402;
 Invalid;
 none;
 submit data
209.24 C8 H19 N O5 C(CO)...
6DD A:401;
 Valid;
 none;
 submit data
467.431 C22 H21 N5 O7 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TTS 2 Å EC: 1.5.1.6 CRYSTAL STRUCTURE OF THE HYDROLASE DOMAIN OF 10-FORMYLTETRAH DEHYDROGENASE (Y200A) COMPLEX WITH 10-FORMYL-5,8-DIDEAZAFOL DANIO RERIO 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE HYDROLASE DOMAIN COXIDOREDUCTASE
Ref.: STRUCTURES OF THE HYDROLASE DOMAIN OF ZEBRAFISH 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE AND ITS COM REVEAL A COMPLETE SET OF KEY RESIDUES FOR HYDROLYSI PRODUCT INHIBITION. ACTA CRYSTALLOGR.,SECT.D V. 71 1006 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4TT8 - 6DD C22 H21 N5 O7 c1cc(ccc1C....
2 4QPD - THG C19 H23 N7 O6 c1cc(ccc1C....
3 4TTS - 6DD C22 H21 N5 O7 c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TT8 - 6DD C22 H21 N5 O7 c1cc(ccc1C....
2 4QPD - THG C19 H23 N7 O6 c1cc(ccc1C....
3 4TTS - 6DD C22 H21 N5 O7 c1cc(ccc1C....
4 2CFI - ZZZ C7 H9 N5 O2 C1[C@@H](N....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TT8 - 6DD C22 H21 N5 O7 c1cc(ccc1C....
2 4QPD - THG C19 H23 N7 O6 c1cc(ccc1C....
3 4TTS - 6DD C22 H21 N5 O7 c1cc(ccc1C....
4 2CFI - ZZZ C7 H9 N5 O2 C1[C@@H](N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6DD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 6DD 1 1
2 NHR 0.625 0.913793
3 138 0.470149 0.708861
4 1YA 0.422414 0.797101
5 L37 0.413462 0.8125
6 10F 0.408696 0.887097
7 L24 0.40708 0.859375
8 8DM 0.406977 0.603448
9 MOT 0.405405 0.848485
Similar Ligands (3D)
Ligand no: 1; Ligand: 6DD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TTS; Ligand: 6DD; 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: 4tts.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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