Structure of PDB 4mq4 Chain B Binding Site BS01

Receptor Information
>4mq4 Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTL
IDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSM
YSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPA
DALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAG
EARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFA
WAQKV
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 B 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 K57 D101 F102 D158 V159 F182 C183 V187 E219 Y222 D267
Binding residue
(residue number reindexed from 1)		Y2 Y10 Y15 K32 D76 F77 D133 V134 F157 C158 V162 E194 Y197 D242
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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