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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 with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 2aou.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2VVT I24 1.37931
2 1H74 ADP 2.39726
3 4XVX P33 FDA 3.42466
4 2JJK R15 5.47945
5 5GUD 2IT 7.64331
6 5GUD NDP 7.64331
7 3W9K MYR 8.63309
Pocket No.: 2; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 2aou.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4QA8 PJZ 2.18341
2 2OBD 2OB 2.39726
3 1XRO LEU 2.73973
4 5X5M 7YU 2.77778
5 2WTX VDO 3.76712
6 2PFY PCA 4.45205
7 3FAP ARD 5.31915
8 3L9R L9Q 6.36042
9 3KFC 61X 7.90514
10 1I06 TZL 8.88889
11 2D5Z L35 9.21986
Pocket No.: 3; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found with APoc: 49
This union binding pocket(no: 3) in the query (biounit: 2aou.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1KGI T4A None
2 4PIV NDP 1.71233
3 1TLL FMN 1.71233
4 1GOJ ADP 2.05479
5 5XNC N4P 2.05479
6 4OOE NDP 2.05479
7 2NZU BG6 2.5
8 4YDQ ANP 3.08219
9 4YDQ HFG 3.08219
10 2Y65 ADP 3.42466
11 4XVX P6G FDA 3.42466
12 6F5W KG1 3.76712
13 3E85 BSU 3.79747
14 4G6I RS3 3.80952
15 1I52 CTP 3.81356
16 2FLI DX5 4.09091
17 1E2K TMC 4.10959
18 1T5C ADP 4.10959
19 4NU0 AP5 4.14747
20 1ZDQ MSM 4.45205
21 4ITH RCM 4.45205
22 3LRE ADP 4.79452
23 3ITA AIC 4.79452
24 2ZFI ADP 4.79452
25 1OFD AKG 5.13699
26 2VJ8 HA2 5.13699
27 2IHU TP9 5.47945
28 3C6K SPD 5.82192
29 3C6K MTA 5.82192
30 6BMM OLB 6.16438
31 2XEM SSV 6.66667
32 3IA4 NDP 6.79012
33 2PHN GDP 7.08661
34 2KIN ADP 8
35 1H0H MGD 8.8785
36 3ORF NAD 9.16335
37 4UTU LRY 9.17031
38 4UTW RFW 9.17031
39 2XYA 7L4 9.89011
40 1R27 MGD 10.274
41 3LGS SAH 10.4869
42 3LGS ADE 10.4869
43 3A4V NAD 10.6164
44 3A4V PYR 10.6164
45 3Q87 SAM 11.2
46 1U2Z SAH 11.3014
47 3IX9 NDP 14.2105
48 1KPG SAH 14.9826
49 2RGX AP5 15.0485
Pocket No.: 4; Query (leader) PDB : 2AOU; Ligand: CQA; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 2aou.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5DM1 5D7 None
2 2A1L PCW 1.48148
3 3U6W KIV 1.71233
4 2BHW NEX 3.44828
5 2TPS TPS 3.52423
6 2C6Q NDP 4.45205
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