Structure of PDB 6gbx Chain A Binding Site BS02

Receptor Information
>6gbx Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPG
SYAARQHIMQRIQRLQADWVLEIDTFLSQTPEGERSFSNIISTLNPTAKR
HLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKT
VSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGAR
GTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGL
LKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMD
DNEENLDESTIDNLNKILQVFVLEYLHL
Ligand information
Ligand IDS77
InChIInChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyAJIAMIPUWJQSPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
CACTVS 3.385Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
FormulaC18 H19 F N6
Name2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
ChEMBLCHEMBL4462495
DrugBank
ZINCZINC000231368546
PDB chain6gbx Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gbx The structure of the human glutaminyl cyclase-SEN177 complex indicates routes for developing new potent inhibitors as possible agents for the treatment of neurological disorders.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		K144 D159 E201 W207 D248 Q304 D305 W329 H330
Binding residue
(residue number reindexed from 1)		K111 D126 E168 W174 D215 Q271 D272 W296 H297
Annotation score1
Binding affinityMOAD: Ki=0.02uM
PDBbind-CN: -logKd/Ki=7.70,Ki=0.020uM
BindingDB: IC50=17nM
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:6gbx, PDBe:6gbx, PDBj:6gbx
PDBsum6gbx
PubMed30132075
UniProtQ16769|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

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