Structure of PDB 6dyn Chain A Binding Site BS01

Receptor Information
>6dyn 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 IDHSM
InChIInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKeyNTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CCN
CACTVS 3.341NCCc1c[nH]cn1
ACDLabs 10.04n1c(cnc1)CCN
FormulaC5 H9 N3
NameHISTAMINE
ChEMBLCHEMBL90
DrugBankDB05381
ZINCZINC000000388081
PDB chain6dyn Chain A Residue 901 [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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PDB6dyn Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Resolution2.102 Å
Binding residue
(original residue number in PDB)		E696 T826 T828
Binding residue
(residue number reindexed from 1)		E32 T162 T164
Annotation score5
Binding affinityMOAD: Kd=638.9uM
PDBbind-CN: -logKd/Ki=3.19,Kd=638.9uM
Enzymatic activity
Enzyme Commision number 6.3.2.-
External links
PDB RCSB:6dyn, PDBe:6dyn, PDBj:6dyn
PDBsum6dyn
PubMed30705105
UniProtQ9VDC6|EBO_DROME Beta-alanyl-bioamine nonribosomal peptide synthetase ebony (Gene Name=e)

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