Structure of PDB 5gi8 Chain A Binding Site BS02

Receptor Information
>5gi8 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 ID7DP
InChIInChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
InChIKeyOFSAJYZMIPNPHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)NCCc1ccc(c(c1)O)O
CACTVS 3.385CC(=O)NCCc1ccc(O)c(O)c1
FormulaC10 H13 N O3
Name~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide;
N-acetyldopamine
ChEMBLCHEMBL137743
DrugBank
ZINCZINC000000402700
PDB chain5gi8 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5gi8 Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F43 E47 N50 I117 M121 K144 I145 L180
Binding residue
(residue number reindexed from 1)		F23 E27 N30 I97 M101 K124 I125 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:5gi8, PDBe:5gi8, PDBj:5gi8
PDBsum5gi8
PubMed
UniProtQ94521|DNAT_DROME Arylalkylamine N-acetyltransferase 1 (Gene Name=speck)

[Back to BioLiP]