Structure of PDB 3pb8 Chain X Binding Site BS01

Receptor Information
>3pb8 Chain X (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLIGSLPEARLRRVVGQLDPQRLWSTYLRPLLVVRTPGSPGNLQVRKFL
EATLRSLTAGWHVELDPFTASTPLGPVDFGNVVATLDPRAARHLTLACHY
DSKLFPPGSTPFVGATDSAVPCALLLELAQALDLELSRAKKQAAPVTLQL
LFLDGEEALKEWGPKDSLYGSRHLAQLMESIPHSPGPTRIQAIELFMLLD
LLGAPNPTFYSHFPRTVRWFHRLRSIEKRLHRLNLLQSHPQEVMYFQPGE
PFGSVEDDHIPFLRRGVPVLHLISTPFPAVWHTPADTEVNLHPPTVHNLC
RILAVFLAEYLGL
Ligand information
Ligand IDAHN
InChIInChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChIKeyXJWPISBUKWZALE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)NCCc1c[nH]cn1
ACDLabs 10.04O=C(NCCc1ncnc1)C
FormulaC7 H11 N3 O
NameN-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE;
N-ACETYLHISTAMINE
ChEMBLCHEMBL1230893
DrugBankDB04622
ZINCZINC000000404262
PDB chain3pb8 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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PDB3pb8 Structures of human Golgi-resident glutaminyl cyclase and its complexes with inhibitors reveal a large loop movement upon inhibitor binding
Resolution1.13 Å
Binding residue
(original residue number in PDB)		D186 D269 E325 H351
Binding residue
(residue number reindexed from 1)		D117 D200 E256 H282
Annotation score1
Binding affinityMOAD: Ki=5.748uM
PDBbind-CN: -logKd/Ki=5.24,Ki=5.748uM
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:3pb8, PDBe:3pb8, PDBj:3pb8
PDBsum3pb8
PubMed21288892
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

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