Structure of PDB 4mhy Chain A Binding Site BS02

Receptor Information
>4mhy Chain A (length=324) Species: 6945 (Ixodes scapularis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKWPRDLRPLAHHDLLYMGQIEDRGDFNATLRNFLVPRVVGSQKHREVRE
FIVRSLKDLDWDVEEDCFDGQTPHGIKPFCNVIATLNPSACHRLVLACHY
DSLLHKEGTFIGATDSAVPCAQLLYLARSLNGKLQNQKTRGDGLTLQLVF
FDGEEAFERWSSHDSLYGSRHLAQKWHEDRTSAERLESCLERSEIANQID
RMEVMVLLDLLGAENPRFYSYFGETQPVYRRLVNIESRLNDAGLMELPRR
RRRTNYFSNSSTVGFIEDDHIPFLKRSVPIVHIIPSPFPDVWHTLDDNEQ
NLHHPTISNLNKIFKAFVSEYLQL
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 chain4mhy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mhy Structural and functional analyses of a glutaminyl cyclase from Ixodes scapularis reveal metal-independent catalysis and inhibitor binding.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		D144 E183 E184 W189 D238 E296 F317 W321 H322
Binding residue
(residue number reindexed from 1)		D115 E154 E155 W160 D209 E267 F288 W292 H293
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.47,Ki=0.342uM
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
Biological Process
GO:0017186 peptidyl-pyroglutamic acid biosynthetic process, using glutaminyl-peptide cyclotransferase
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mhy, PDBe:4mhy, PDBj:4mhy
PDBsum4mhy
PubMed24598748
UniProtB7QK46|QPCT_IXOSC Glutaminyl-peptide cyclotransferase (Gene Name=Qptc)

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