Structure of PDB 7tx2 Chain A Binding Site BS01

Receptor Information
>7tx2 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 IDKNX
InChIInChI=1S/C27H36Cl2N8O5/c28-17-5-4-15-14(9-32-10-16(15)20(17)29)3-1-2-7-36(8-6-18(30)27(40)41)11-19-22(38)23(39)26(42-19)37-13-35-21-24(31)33-12-34-25(21)37/h4-5,12-14,18-19,22-23,26,32,38-39H,1-3,6-11,30H2,(H,40,41)(H2,31,33,34)/t14-,18-,19+,22+,23+,26+/m0/s1
InChIKeyVHXBLPZYVDYOPX-STPVDRQBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(CNC2)CCCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[CH](CCN(CCCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](CNC2)CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[C@@H](CCN(CCCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
FormulaC27 H36 Cl2 N8 O5
Name5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain7tx2 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tx2 Cell-Effective Transition-State Analogue of Phenylethanolamine N -Methyltransferase.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		Y27 Y35 N39 Y40 K57 G79 S80 G81 T83 Y85 D101 F102 L103 N106 D158 V159 A181 F182 V187 E219 Y222 D267 V269
Binding residue
(residue number reindexed from 1)		Y11 Y19 N23 Y24 K41 G63 S64 G65 T67 Y69 D85 F86 L87 N90 D142 V143 A165 F166 V171 E203 Y206 D251 V253
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tx2, PDBe:7tx2, PDBj:7tx2
PDBsum7tx2
PubMed37467463
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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