Structure of PDB 7a3k Chain A Binding Site BS02

Receptor Information
>7a3k Chain A (length=821) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKMAKAPHDFMFVKRNDPDGPHSDRIYYL
AMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQGIASYDYHQGSG
TFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPADPD
WIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQEE
FDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPMLETRRA
DSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVE
YIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLI
ESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGF
RHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHG
SNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCC
ISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGP
LPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQL
VNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIE
IDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAI
AGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLL
LLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHY
ELHLLHYLQENLGSRIAALKV
Ligand information
Ligand IDQX8
InChIInChI=1S/C21H24BrN3O/c22-19-6-4-17(5-7-19)15-23-10-12-24(13-11-23)16-18-2-1-3-20(14-18)25-9-8-21(25)26/h1-7,14H,8-13,15-16H2
InChIKeyUKZMZNGKMQQUCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N2CCC2=O)CN3CCN(CC3)Cc4ccc(cc4)Br
CACTVS 3.385Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CCC4=O)cc1
FormulaC21 H24 Br N3 O
Name1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain7a3k Chain A Residue 905 [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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PDB7a3k Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9
Resolution2.65 Å
Binding residue
(original residue number in PDB)		R688 W754 H865 S866
Binding residue
(residue number reindexed from 1)		R612 W678 H789 S790
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y593 S679 Y680 D757 H789
Enzyme Commision number 3.4.14.5: dipeptidyl-peptidase IV.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0008239 dipeptidyl-peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0006955 immune response
GO:0043069 negative regulation of programmed cell death
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7a3k, PDBe:7a3k, PDBj:7a3k
PDBsum7a3k
PubMed
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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