Structure of PDB 6dys Chain A Binding Site BS01

Receptor Information
>6dys Chain A (length=213) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKMEAVPLRLEHRQEVIDIIVASFYNKADLEQWLKPGVLRTDYSDILND
IWNVLVERDLSFVVYDTNTDRIIGTALNFDARNEPEVDIKSKLLIVFEFL
EFCEGPIRDNYLPKGLNQILHSFMMGTAEKLNPRENIACMHFMEHEVLRV
AREKQFAGIFTTNTSPLTQQLADVYHYKTLLNFQVNEYVHSDGSRPFGDA
PDEQRAIVHWKEV
Ligand information
Ligand IDHJ1
InChIInChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
InChIKeyKGZWXTYWZFMLSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1CCNC(=O)CCN)O)O
ACDLabs 12.01C(N)CC(NCCc1cc(c(cc1)O)O)=O
CACTVS 3.385NCCC(=O)NCCc1ccc(O)c(O)c1
FormulaC11 H16 N2 O3
NameN-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide;
beta-alanyl-dopamine
ChEMBL
DrugBank
ZINC
PDB chain6dys Chain A Residue 902 [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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PDB6dys Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F689 E696 V760 L764 F787 M788 M789 T825 T826 N827
Binding residue
(residue number reindexed from 1)		F25 E32 V96 L100 F123 M124 M125 T161 T162 N163
Annotation score5
Binding affinityMOAD: Kd=56.4uM
PDBbind-CN: -logKd/Ki=4.25,Kd=56.4uM
Enzymatic activity
Enzyme Commision number 6.3.2.-
External links
PDB RCSB:6dys, PDBe:6dys, PDBj:6dys
PDBsum6dys
PubMed30705105
UniProtQ9VDC6|EBO_DROME Beta-alanyl-bioamine nonribosomal peptide synthetase ebony (Gene Name=e)

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