Receptor
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
SIN A:701;
A:801;
Valid;
Valid;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E4O; Ligand: SIN; 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: 3e4o.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E4O; Ligand: SIN; 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: 3e4o.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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