Receptor
PDB id Resolution Class Description Source Keywords
2aou 2.3 Å EC: 2.1.1.8 HISTAMINE METHYLTRANSFERASE COMPLEXED WITH THE ANTIMALARIAL DRUG AMODIAQUINE HOMO SAPIENS CLASSIC METHYLTRANSFERASE FOLD PROTEIN-DRUG COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF HISTAMINE N-METHYLTRANSFERASE BY DIVERSE DRUGS J.MOL.BIOL. V. 353 334 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CQA A:402;
A:403;
B:400;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 18.6 nM
355.861 C20 H22 Cl N3 O CCN(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AOU 2.3 Å EC: 2.1.1.8 HISTAMINE METHYLTRANSFERASE COMPLEXED WITH THE ANTIMALARIAL DRUG AMODIAQUINE HOMO SAPIENS CLASSIC METHYLTRANSFERASE FOLD PROTEIN-DRUG COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF HISTAMINE N-METHYLTRANSFERASE BY DIVERSE DRUGS J.MOL.BIOL. V. 353 334 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOU Ki = 18.6 nM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOU Ki = 18.6 nM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AOU Ki = 18.6 nM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CQA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CQA 1 1
2 CLQ 0.464286 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2aou.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 2aou.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QA8 PJZ 0.0182 0.40987 2.18341
2 1XRO LEU 0.04442 0.40195 2.73973
3 5F1X ATP 0.02247 0.41319 3.42466
4 2WTX VDO 0.02903 0.41383 3.76712
5 2PFY PCA 0.01666 0.402 4.45205
6 3FAP ARD 0.02206 0.40847 5.31915
7 3KFC 61X 0.03424 0.40361 7.90514
8 2D5Z L35 0.047 0.42609 9.21986
Pocket No.: 3; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2aou.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 2aou.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DM1 SAH 0.0245 0.41583 None
2 5DM1 5D7 0.02919 0.41277 None
3 2A1L PCW 0.03769 0.40951 1.48148
4 2TPS TPS 0.0251 0.40172 3.52423
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