Structure of PDB 8xgy Chain H Binding Site BS02

Receptor Information
>8xgy Chain H (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 H 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)		D159 E201 E202 W207 D248 Y299 I303 Q304 F325 H330
Binding residue
(residue number reindexed from 1)		D127 E163 E164 W169 D210 Y261 I265 Q266 F287 H292
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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