Structure of PDB 2aov Chain A Binding Site BS01
Receptor Information
>2aov Chain A (length=288) Species:
9606
(Homo sapiens) [
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MRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEI
KILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAK
TSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPAT
LKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDL
TQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATA
PPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
Ligand information
Ligand ID
C2M
InChI
InChI=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)
InChIKey
VQJHOPSWBGJHQS-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2
ACDLabs 10.04
Clc2ccc(c1c(nc(nc1C)N)N)cc2Cl
OpenEye OEToolkits 1.5.0
Cc1c(c(nc(n1)N)N)c2ccc(c(c2)Cl)Cl
Formula
C11 H10 Cl2 N4
Name
5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE;
METOPRINE;
METHODICHLOROPHEN
ChEMBL
CHEMBL264373
DrugBank
DB04655
ZINC
ZINC000000001723
PDB chain
2aov Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
2aov
Structural basis for inhibition of histamine N-methyltransferase by diverse drugs
Resolution
2.48 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 score
1
Binding affinity
MOAD
: 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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:2aov
,
PDBe:2aov
,
PDBj:2aov
PDBsum
2aov
PubMed
16168438
UniProt
P50135
|HNMT_HUMAN Histamine N-methyltransferase (Gene Name=HNMT)
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