Structure of PDB 3pb7 Chain X Binding Site BS01

Receptor Information
>3pb7 Chain X (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLPEARLRRVVGQLDPQRLWSTYLRPLLVVRTPGSPGNLQVRKFLEATL
RSLTAGWHVELDPFTASTPLGPVDFGNVVATLDPRAARHLTLACHYDSKL
FPPGSTPFVGATDSAVPCALLLELAQALDLELSRAKKQAAPVTLQLLFLD
GEEALKEWGPKDSLYGSRHLAQLMESIPHSPGPTRIQAIELFMLLDLLGA
PNPTFYSHFPRTVRWFHRLRSIEKRLHRLNLLQSHPQEVMYFQPGEPFGS
VEDDHIPFLRRGVPVLHLISTPFPAVWHTPADTEVNLHPPTVHNLCRILA
VFLAEYLGL
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 chain3pb7 Chain X Residue 390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3pb7 Structures of human Golgi-resident glutaminyl cyclase and its complexes with inhibitors reveal a large loop movement upon inhibitor binding
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D186 E225 E226 W231 D269 V324 E325 F346 W350 H351
Binding residue
(residue number reindexed from 1)		D113 E152 E153 W158 D196 V251 E252 F273 W277 H278
Annotation score1
Binding affinityMOAD: Ki=1.817uM
PDBbind-CN: -logKd/Ki=5.74,Ki=1.817uM
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
Gene Ontology
Molecular Function
GO:0016603 glutaminyl-peptide cyclotransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3pb7, PDBe:3pb7, PDBj:3pb7
PDBsum3pb7
PubMed21288892
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

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