Structure of PDB 8xga Chain K Binding Site BS01

Receptor Information
>8xga Chain K (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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain8xga Chain K Residue 401 [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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PDB8xga X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
Resolution3.537 Å
Binding residue
(original residue number in PDB)		D186 E226 H351
Binding residue
(residue number reindexed from 1)		D117 E157 H282
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
External links
PDB RCSB:8xga, PDBe:8xga, PDBj:8xga
PDBsum8xga
PubMed38817193
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

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