Structure of PDB 2aou Chain B Binding Site BS01

Receptor Information
>2aou Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSE
IKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVA
KTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPA
TLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDD
LTQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNAT
APPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
Ligand information
Ligand IDCQA
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyOVCDSSHSILBFBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
CACTVS 3.341CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
FormulaC20 H22 Cl N3 O
Name4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
AMODIAQUINE;
FLAVOQUINE
ChEMBLCHEMBL682
DrugBankDB00613
ZINCZINC000000608172
PDB chain2aou Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aou Structural basis for inhibition of histamine N-methyltransferase by diverse drugs
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y15 F19 Q94 Q143 Y146 V173 W179 W183
Binding residue
(residue number reindexed from 1)		Y12 F16 Q91 Q140 Y143 V170 W176 W180
Annotation score1
Binding affinityMOAD: Ki=18.6nM
BindingDB: Ki=19nM
Enzymatic activity
Enzyme Commision number 2.1.1.8: histamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0046539 histamine N-methyltransferase activity
Biological Process
GO:0001692 histamine metabolic process
GO:0001695 histamine catabolic process
GO:0006548 L-histidine catabolic process
GO:0007585 respiratory gaseous exchange by respiratory system
GO:0032259 methylation
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2aou, PDBe:2aou, PDBj:2aou
PDBsum2aou
PubMed16168438
UniProtP50135|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)

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