Structure of PDB 3si2 Chain A Binding Site BS02

Receptor Information
>3si2 Chain A (length=322) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWTQEKNHHQPAHLNSSSLQQVAEGTSISEMWQNDLRPLLIERYPGSPGS
YSARQHIMQRIQRLQAEWVVEVDTFLSRTPYGYRSFSNIISTLNPEAKRH
LVLACHYDSKYFPRWDSRVFVGATDSAVPCAMMLELARALDKKLHSLKDP
DLSLQLIFFDGEEAFHHWSPQDSLYGSRHLAQKMASSPHPPGSRGTNQLD
GMDLLVLLDLIGAANPTFPNFFPKTTRWFNRLQAIEKELYELGLLKDHSL
ERKYFQNFGYGNIIQDDHIPFLRKGVPVLHLIASPFPEVWHTMDDNEENL
HASTIDNLNKIIQVFVLEYLHL
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 chain3si2 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3si2 Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D160 E202 E203 W208 D249 N302 I304 Q305 F326 H331
Binding residue
(residue number reindexed from 1)		D125 E162 E163 W168 D209 N262 I264 Q265 F286 H291
Annotation score1
Binding affinityMOAD: ic50=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
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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Cellular Component
External links
PDB RCSB:3si2, PDBe:3si2, PDBj:3si2
PDBsum3si2
PubMed21671571
UniProtQ9CYK2|QPCT_MOUSE Glutaminyl-peptide cyclotransferase (Gene Name=Qpct)

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