Structure of PDB 7cm0 Chain D Binding Site BS01

Receptor Information
>7cm0 Chain D (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGS
YAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRH
LVLACHYDSKYFSNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVPD
LSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHG
MDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLE
GRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLD
ESTIDNLNKILQVFVLEYLHL
Ligand information
Ligand IDG5R
InChIInChI=1S/C27H41N5O4/c1-22-19-28-21-31(22)11-5-10-29-27(33)32(20-23-6-3-4-7-23)24-8-9-25(26(18-24)34-2)36-17-14-30-12-15-35-16-13-30/h8-9,18-19,21,23H,3-7,10-17,20H2,1-2H3,(H,29,33)
InChIKeyFVTOUNXWAFKVHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1OCCN2CCOCC2)N(CC3CCCC3)C(=O)NCCCn4cncc4C
OpenEye OEToolkits 2.0.7Cc1cncn1CCCNC(=O)N(CC2CCCC2)c3ccc(c(c3)OC)OCCN4CCOCC4
FormulaC27 H41 N5 O4
Name1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
ChEMBLCHEMBL5092802
DrugBank
ZINC
PDB chain7cm0 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cm0 Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D159 E202 D248 D305 F325 P326 E327 W329 H330
Binding residue
(residue number reindexed from 1)		D123 E162 D208 D265 F285 P286 E287 W289 H290
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7cm0, PDBe:7cm0, PDBj:7cm0
PDBsum7cm0
PubMed34536669
UniProtQ16769|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

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