Structure of PDB 4mq4 Chain A Binding Site BS01

Receptor Information
>4mq4 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFA
TGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQE
EPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLG
AGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGA
LEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGV
DDVKGVFFAWAQKV
Ligand information
Ligand ID2D5
InChIInChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
InChIKeyHMZSUDMWDJASBZ-AXKRAVOISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(NC2)C(=O)NCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
ACDLabs 12.01O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@@H](NC2)C(=O)NCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=O)[CH]4Cc5ccccc5CN4)[CH](O)[CH]3O
FormulaC23 H29 N7 O4 S
Name5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
ChEMBL
DrugBank
ZINCZINC000212413478
PDB chain4mq4 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mq4 To be Published
Resolution2.2042 Å
Binding residue
(original residue number in PDB)		Y27 Y35 Y40 V53 K57 D101 F102 L103 N106 D158 V159 F182 C183 V187 E219 Y222 M258
Binding residue
(residue number reindexed from 1)		Y11 Y19 Y24 V37 K41 D85 F86 L87 N90 D142 V143 F166 C167 V171 E203 Y206 M242
Annotation score2
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:4mq4, PDBe:4mq4, PDBj:4mq4
PDBsum4mq4
PubMed
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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