Structure of PDB 4fai Chain A Binding Site BS02

Receptor Information
>4fai Chain A (length=302) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELVDIPKISYNPSELSEPRFLEYSNLSDKLHLREAIDKILIPRVVGTTNH
SIVREYIVQSLRDLDWDVEVNSFHDHAPIKGKLHFHNIIATLNPNAERYL
VLSCHYDSKYMPGVEFLGATDSAVPCAMLLNLAQVLQEQLKPLKKSKLSL
MLLFFDGEEAFEEWGPKDSIYGARHLAKKWHHEGKLDRIDMLVLLDLLGA
PDPAFYSFFENTESWYMRIQSVETRLAKLQLRYFQSQAMRSSFIEDDHIP
FLRRNVPILHLIPVPFPSVWHTPDDNASVIDYATTDNLALIIRLFALEYL
LA
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 chain4fai 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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PDB4fai Crystal Structures of Glutaminyl Cyclases (QCs) from Drosophila melanogaster Reveal Active Site Conservation between Insect and Mammalian QCs.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D153 E190 E191 W196 D228 E292 F313 W317 H318
Binding residue
(residue number reindexed from 1)		D121 E158 E159 W164 D196 E245 F266 W270 H271
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.99,Ki=101.3nM
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:4fai, PDBe:4fai, PDBj:4fai
PDBsum4fai
PubMed22897232
UniProtQ86PD7|QPCT2_DROME Glutaminyl-peptide cyclotransferase (Gene Name=isoQC)

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