Structure of PDB 7d8e Chain A Binding Site BS02

Receptor Information
>7d8e Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGS
YAARQHIMQRIQRLQADWVLEIDTFLSQTPEGERSFSNIISTLNPTAKRH
LVLACHYDSKYFSHNRVFVGATDSAVPCAMMLELARALDKKLLSLKDLSL
QLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDL
LVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRY
FQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDEST
IDNLNKILQVFVLEYLHL
Ligand information
Ligand IDGYO
InChIInChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
InChIKeyZKYVGLRMGWYWNE-ZFWWWQNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
CACTVS 3.385COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4nc[nH]c4c3
OpenEye OEToolkits 2.0.7COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4c(c3)[nH]cn4
OpenEye OEToolkits 2.0.7COc1ccccc1C2CC2NC(=O)c3ccc4c(c3)[nH]cn4
FormulaC18 H17 N3 O2
Name~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000069537463
PDB chain7d8e Chain A Residue 1008 [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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PDB7d8e Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D159 E201 E202 W207 D248 Q304 W329 H330
Binding residue
(residue number reindexed from 1)		D123 E158 E159 W164 D205 Q261 W286 H287
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:7d8e, PDBe:7d8e, PDBj:7d8e
PDBsum7d8e
PubMed
UniProtQ16769|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

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