Structure of PDB 2aov Chain A Binding Site BS01

Receptor Information
>2aov Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEI
KILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAK
TSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPAT
LKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDL
TQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATA
PPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
Ligand information
Ligand IDC2M
InChIInChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
InChIKeyVQJHOPSWBGJHQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2
ACDLabs 10.04Clc2ccc(c1c(nc(nc1C)N)N)cc2Cl
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)c2ccc(c(c2)Cl)Cl
FormulaC11 H10 Cl2 N4
Name5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE;
METOPRINE;
METHODICHLOROPHEN
ChEMBLCHEMBL264373
DrugBankDB04655
ZINCZINC000000001723
PDB chain2aov Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aov Structural basis for inhibition of histamine N-methyltransferase by diverse drugs
Resolution2.48 Å
Binding residue
(original residue number in PDB)		E28 Q143 Y146 W179 W183 Q197 Y198
Binding residue
(residue number reindexed from 1)		E24 Q139 Y142 W175 W179 Q193 Y194
Annotation score1
Binding affinityMOAD: Ki=91nM
PDBbind-CN: -logKd/Ki=7.04,Ki=91nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aov, PDBe:2aov, PDBj:2aov
PDBsum2aov
PubMed16168438
UniProtP50135|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)

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