Structure of PDB 4f9v Chain A Binding Site BS02

Receptor Information
>4f9v Chain A (length=307) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGSQWRDDEVHFNRTLDSILVPRVVGSRGHQQVREYLVQSLNGLGFQTEV
DEFKQRVPVFGELTFANVVGTINPQAQNFLALAAHYDSKYFPNDPGFVGA
TDSAVPAAILLNTAKTLGAYLQKEFRNRSDVGLMLIFFDGEEAFKEWTDA
DSVYGSKHLAAKLASKRSGSQAQLAPRNIDRIEVLVLLDLIGARNPKFSS
FYENTDGLHSSLVQIEKSLRTAGQLEGNNNMFLSRVSGGLVDDDHRPFLD
ENVPVLHLVATPFPDVWHTPRDNAANLHWPSIRNFNRVFRNFVYQYLKRH
TSPVNLR
Ligand information
Ligand IDPBD
InChIInChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
InChIKeyFZQXMGLQANXZRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
ACDLabs 12.01S=C(NCCCn1ccnc1)Nc2ccc(OC)c(OC)c2
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC)NC(=S)NCCCn2ccnc2
FormulaC15 H20 N4 O2 S
Name1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
ChEMBLCHEMBL201747
DrugBank
ZINCZINC000013679617
PDB chain4f9v Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f9v Crystal Structures of Glutaminyl Cyclases (QCs) from Drosophila melanogaster Reveal Active Site Conservation between Insect and Mammalian QCs.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D131 E170 E171 W176 D218 D271 F292 W296 H297
Binding residue
(residue number reindexed from 1)		D102 E141 E142 W147 D189 D242 F263 W267 H268
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.03,Ki=944nM
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016603 glutaminyl-peptide cyclotransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4f9v, PDBe:4f9v, PDBj:4f9v
PDBsum4f9v
PubMed22897232
UniProtQ9VRQ9|QPCT1_DROME Glutaminyl-peptide cyclotransferase (Gene Name=QC)

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