Structure of PDB 1n7i Chain B Binding Site BS02

Receptor Information
>1n7i 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 IDLY1
InChIInChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
InChIKeyIADAQXMUWITWNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c2c(ccc1Cl)CCCNC2
CACTVS 3.341Clc1ccc2CCCNCc2c1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c2c1CCCNC2)Cl)Cl
FormulaC10 H11 Cl2 N
Name8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
ChEMBLCHEMBL38681
DrugBankDB04273
ZINC
PDB chain1n7i Chain B Residue 3003 [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]
PDB1n7i Molecular recognition of sub-micromolar inhibitors by the epinephrine-synthesizing enzyme phenylethanolamine N-methyltransferase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y535 N539 Y540 R544 V553 F682 E719 Y722 D767 V769
Binding residue
(residue number reindexed from 1)		Y22 N26 Y27 R31 V40 F169 E206 Y209 D254 V256
Annotation score1
Binding affinityBindingDB: Ki=4400nM
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:1n7i, PDBe:1n7i, PDBj:1n7i
PDBsum1n7i
PubMed14695818
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

[Back to BioLiP]