Structure of PDB 8xgy Chain C Binding Site BS03

Receptor Information
>8xgy Chain C (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSP
GSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAK
RHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLK
PDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQL
HGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHS
LEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEEN
LDESTIDNLNKILQVFVLEYLHL
Ligand information
Ligand IDA1D5C
InChIInChI=1S/C22H20N4O3/c1-13(27)26-8-7-15(11-26)29-20-4-2-3-18-21(20)16(22(28)25-18)9-14-5-6-17-19(10-14)24-12-23-17/h2-6,9-10,12,15H,7-8,11H2,1H3,(H,23,24)(H,25,28)/b16-9-/t15-/m1/s1
InChIKeyVSPYYDBQSOJOEX-AVIKPIRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CC[C@H](C1)Oc2cccc3c2/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N3
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(C1)Oc2cccc3c2C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N3
CACTVS 3.385CC(=O)N1CC[CH](C1)Oc2cccc3NC(=O)C(=Cc4ccc5[nH]cnc5c4)c23
CACTVS 3.385CC(=O)N1CC[C@H](C1)Oc2cccc3NC(=O)C(=C/c4ccc5[nH]cnc5c4)\c23
FormulaC22 H20 N4 O3
Name(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one
ChEMBL
DrugBank
ZINC
PDB chain8xgy Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xgy X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		P262 N263
Binding residue
(residue number reindexed from 1)		P224 N225
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
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
GO:0036211 protein modification process
Cellular Component
GO:0005576 extracellular region
GO:0035580 specific granule lumen
GO:0070062 extracellular exosome
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8xgy, PDBe:8xgy, PDBj:8xgy
PDBsum8xgy
PubMed38817193
UniProtQ16769|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

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