Structure of PDB 5gi7 Chain A Binding Site BS02

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 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		F43 E47 N50 M121 K144 I145 L146 L180
Binding residue
(residue number reindexed from 1)		F23 E27 N30 M101 K124 I125 L126 L160
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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