Structure of PDB 5gi7 Chain A Binding Site BS03

Receptor Information
>5gi7 Chain A (length=210) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYTIELIQPEDGEAVIAMLKTFFFKDEPLNTFLDLGECKELEKYSLKPLP
DNCSYKAVNKKGEIIGVFLNGLMRRPSPDDVPEKAADSCEHPKFKKILSL
MDHVEEQFNIFDVYPDEELILDGKILSVDTNYRGLGIAGRLTERAYEYMR
ENGINVYHVLCSSHYSARVMEKLGFHEVFRMQFADYKPQGEVVFKPAAPH
VGIQVMAKEV
Ligand information
Ligand ID54W
InChIInChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyMODKMHXGCGKTLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccccc1)CCNC(=O)C
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(=O)NCCc1ccccc1
FormulaC10 H13 N O
NameN-(2-phenylethyl)acetamide
ChEMBLCHEMBL99827
DrugBank
ZINCZINC000000163574
PDB chain5gi7 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gi7 An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase.
Resolution1.201 Å
Binding residue
(original residue number in PDB)		E197 R200 M201 V221 G222 I223 Q224
Binding residue
(residue number reindexed from 1)		E177 R180 M181 V201 G202 I203 Q204
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.1.87: aralkylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5gi7, PDBe:5gi7, PDBj:5gi7
PDBsum5gi7
PubMed32796911
UniProtQ94521|DNAT_DROME Arylalkylamine N-acetyltransferase 1 (Gene Name=speck)

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