Structure of PDB 4a6e Chain A Binding Site BS02

Receptor Information
>4a6e Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSSEDQAYRLLNDYANGFMVSQVLFAACELGVFDLLAEAPGPLDVAAVA
AGVRASAHGTELLLDICVSLKLLKVETRGGKAFYRNTELSSDYLTTVSPT
SQCSMLKYMGRTSYRCWGHLADAVREGRNQYLETFGVPAEELFTAIYRSE
GERLQFMQALQEVWSVNGRSVLTAFDLSVFPLMCDLGGGAGALAKECMSL
YPGCKITVFDIPEVVWTAKQHFSFEEQIDFQEGDFFKDPLPEADLYILAR
VLHDWADGKCSHLLERIYHTCKPGGGILVIESLLDEDRRGPLLTQLYSLN
MLVQTEGQERTPTHYHMLLSSAGFRDFQFKKTGAIYDAILARKGT
Ligand information
Ligand IDASE
InChIInChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChIKeyMVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCc2c1cc(O)ccc1nc2)C
CACTVS 3.341CC(=O)NCCc1c[nH]c2ccc(O)cc12
OpenEye OEToolkits 1.5.0CC(=O)NCCc1c[nH]c2c1cc(cc2)O
FormulaC12 H14 N2 O2
NameN-ACETYL SEROTONIN
ChEMBLCHEMBL33103
DrugBankDB04275
ZINCZINC000000066104
PDB chain4a6e Chain A Residue 1350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a6e Crystal Structure and Functional Mapping of Human Asmt, the Last Enzyme of the Melatonin Synthesis Pathway.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F156 H255 D256 Y299 N302 M303
Binding residue
(residue number reindexed from 1)		F156 H253 D254 Y297 N300 M301
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H255 D256 E283 E311
Catalytic site (residue number reindexed from 1) H253 D254 E281 E309
Enzyme Commision number 2.1.1.4: acetylserotonin O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008172 S-methyltransferase activity
GO:0017096 acetylserotonin O-methyltransferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006412 translation
GO:0006629 lipid metabolic process
GO:0030187 melatonin biosynthetic process
GO:0032259 methylation
GO:0046219 indolalkylamine 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:4a6e, PDBe:4a6e, PDBj:4a6e
PDBsum4a6e
PubMed22775292
UniProtP46597|ASMT_HUMAN Acetylserotonin O-methyltransferase (Gene Name=ASMT)

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