Structure of PDB 4dm3 Chain B Binding Site BS02

Receptor Information
>4dm3 Chain B (length=268) 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
TGVDDVKGVFFAWAQKVG
Ligand information
Ligand IDRCO
InChIInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKeyGHMLBKRAJCXXBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1cccc(O)c1
FormulaC6 H6 O2
NameRESORCINOL;
1,3-BENZENEDIOL;
1,3-DIHYDROXYBENZENE
ChEMBLCHEMBL24147
DrugBankDB11085
ZINCZINC000000002028
PDB chain4dm3 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dm3 Missing fragments: detecting cooperative binding in fragment-based drug design.
Resolution2.4001 Å
Binding residue
(original residue number in PDB)		Y35 N39 F182 E219 D267 V269
Binding residue
(residue number reindexed from 1)		Y22 N26 F169 E206 D254 V256
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dm3, PDBe:4dm3, PDBj:4dm3
PDBsum4dm3
PubMed24900472
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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