Receptor
PDB id Resolution Class Description Source Keywords
4JCA 2.41 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTS TRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273 ARTIFICIAL GENE STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATINORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HYDROLASE
Ref.: DESIGN OF ACTIVATED SERINE-CONTAINING CATALYTIC TRI ATOMIC-LEVEL ACCURACY. NAT.CHEM.BIOL. V. 10 386 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:202;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
RB A:201;
Invalid;
none;
submit data
85.468 Rb [Rb+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JCA 2.41 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE APO FORM OF THE EVOLVED VARIANT OF COMPUTATIONALLY DESIGNED SERINE HYDROLASE, OSH55.4_H1. NORTS TRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET OR273 ARTIFICIAL GENE STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATINORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HYDROLASE
Ref.: DESIGN OF ACTIVATED SERINE-CONTAINING CATALYTIC TRI ATOMIC-LEVEL ACCURACY. NAT.CHEM.BIOL. V. 10 386 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 4JCA - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JCA; Ligand: CIT; 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: 4jca.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JCA; Ligand: CIT; 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: 4jca.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JCA; Ligand: CIT; 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: 4jca.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback