Structure of PDB 4f9u Chain A Binding Site BS02

Receptor Information
>4f9u Chain A (length=298) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWRDDEVHFNRTLDSILVPRVVGSRGHQQVREYLVQSLNGLGFQTEVDEF
KQRVPVFGELTFANVVGTINPQAQNFLALACHYDSKYFPNDPGFVGATDS
AVPCAILLNTAKTLGAYLQKEFRNRSDVGLMLIFFDGEEAFKEWTDADSV
YGSKHLAAKLASKRSPRNIDRIEVLVLLDLIGARNPKFSSFYENTDGLHS
SLVQIEKSLRTAGQLEGNNNMFLSRVSGGLVDDDHRPFLDENVPVLHLVA
TPFPDVWHTPRDNAANLHWPSIRNFNRVFRNFVYQYLKRHTSPVNLRF
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 chain4f9u 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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PDB4f9u Crystal Structures of Glutaminyl Cyclases (QCs) from Drosophila melanogaster Reveal Active Site Conservation between Insect and Mammalian QCs.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D131 E170 E171 W176 D218 V270 D271 F292 H297
Binding residue
(residue number reindexed from 1)		D99 E138 E139 W144 D179 V231 D232 F253 H258
Annotation score1
Binding affinityMOAD: Ki=3139nM
PDBbind-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
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Cellular Component
External links
PDB RCSB:4f9u, PDBe:4f9u, PDBj:4f9u
PDBsum4f9u
PubMed22897232
UniProtQ9VRQ9|QPCT1_DROME Glutaminyl-peptide cyclotransferase (Gene Name=QC)

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