Structure of PDB 1n7j Chain B Binding Site BS02

Receptor Information
>1n7j Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQ
TFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRW
LQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQ
PLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLL
IGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQ
TGVDDVKGVFFAWAQKV
Ligand information
Ligand IDIDI
InChIInChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
InChIKeyFFCFXJXBXUOFIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Ic1ccc2CCNCc2c1
ACDLabs 10.04Ic1ccc2c(c1)CNCC2
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)CNCC2
FormulaC9 H10 I N
Name7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
ChEMBLCHEMBL26828
DrugBankDB03824
ZINCZINC000012503940
PDB chain1n7j Chain B Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1n7j Molecular recognition of sub-micromolar inhibitors by the epinephrine-synthesizing enzyme phenylethanolamine N-methyltransferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y535 N539 F682 E719 Y722 M758
Binding residue
(residue number reindexed from 1)		Y22 N26 F169 E206 Y209 M245
Annotation score1
Binding affinityBindingDB: Ki=93nM
Enzymatic activity
Enzyme Commision number 2.1.1.28: phenylethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0004603 phenylethanolamine N-methyltransferase activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0042418 epinephrine biosynthetic process
GO:0042423 catecholamine biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1n7j, PDBe:1n7j, PDBj:1n7j
PDBsum1n7j
PubMed14695818
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

[Back to BioLiP]