Structure of PDB 4fbe Chain B Binding Site BS02

Receptor Information
>4fbe Chain B (length=301) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELVDIPKISYNPSELSEPRFLEYSNLSDKLHLREAIDKILIPRVVGTTNH
SIVREYIVQSLRDLDWDVEVNSFHDHAPIKGKLHFHNIIATLNPNAERYL
VLSAHYDSKYMPGVEFLGATDSAVPAAMLLNLAQVLQEQLKPLKKSKLSL
MLLFFDGEEAFEEWGPKDSIYGARHLAKKWHHEGKLDRIDMLVLLDLLGA
PDPAFYSFFENTESWYMRIQSVETRLAKLQRYFQSQAMRSSFIEDDHIPF
LRRNVPILHLIPVPFPSVWHTPDDNASVIDYATTDNLALIIRLFALEYLL
A
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 chain4fbe Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fbe Crystal Structures of Glutaminyl Cyclases (QCs) from Drosophila melanogaster Reveal Active Site Conservation between Insect and Mammalian QCs.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		D153 E190 E191 D228 E292 F313 W317 H318
Binding residue
(residue number reindexed from 1)		D121 E158 E159 D196 E244 F265 W269 H270
Annotation score1
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
GO:0005739 mitochondrion

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Molecular Function
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Cellular Component
External links
PDB RCSB:4fbe, PDBe:4fbe, PDBj:4fbe
PDBsum4fbe
PubMed22897232
UniProtQ86PD7|QPCT2_DROME Glutaminyl-peptide cyclotransferase (Gene Name=isoQC)

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