Structure of PDB 8xfv Chain B Binding Site BS02

Receptor Information
>8xfv Chain B (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 IDA1D46
InChIInChI=1S/C21H20N4O2/c26-21-15(10-13-4-5-16-18(11-13)24-12-23-16)20-17(25-21)2-1-3-19(20)27-14-6-8-22-9-7-14/h1-5,10-12,14,22H,6-9H2,(H,23,24)(H,25,26)
InChIKeyGEWYCLDNMSKZLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Nc2cccc(OC3CCNCC3)c2C1=Cc4ccc5[nH]cnc5c4
CACTVS 3.385O=C\1Nc2cccc(OC3CCNCC3)c2C\1=C/c4ccc5[nH]cnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OC3CCNCC3)C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N2
FormulaC21 H20 N4 O2
Name3-(1~{H}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{H}-indol-2-one;
(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-(piperidin-4-yloxy)indolin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8xfv Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xfv X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		K172 E225 E226 W231 D269 V324 E325 W350
Binding residue
(residue number reindexed from 1)		K103 E156 E157 W162 D200 V255 E256 W281
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
External links
PDB RCSB:8xfv, PDBe:8xfv, PDBj:8xfv
PDBsum8xfv
PubMed38817193
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

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