Structure of PDB 7a3i Chain A Binding Site BS02

Receptor Information
>7a3i Chain A (length=807) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD
RIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQVGIASYD
YHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKL
CPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVAT
FVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHFRYPK
TGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGW
TPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSV
TPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKIT
SILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDE
VRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDF
FISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPP
EIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKG
VKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEG
LQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTL
WIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLD
ENVHFAHTSILLSFLVRAGKPYDLQIYPQPESGEHYELHLLHYLQENLGS
RIAALKV
Ligand information
Ligand IDQXH
InChIInChI=1S/C37H47Br2N5O2/c1-3-37(4-2,28-45)36(46)40-35-22-31(26-43-17-13-41(14-18-43)24-29-5-9-33(38)10-6-29)21-32(23-35)27-44-19-15-42(16-20-44)25-30-7-11-34(39)12-8-30/h5-12,21-23,28H,3-4,13-20,24-27H2,1-2H3,(H,40,46)
InChIKeyFVBNIXZASNLFMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
FormulaC37 H47 Br2 N5 O2
Name~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
ChEMBL
DrugBank
ZINC
PDB chain7a3i Chain A Residue 902 [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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PDB7a3i Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F667 Y686 R688 W754 S755 A779 N835 V836 Y860 P861 Q862 S872 L880
Binding residue
(residue number reindexed from 1)		F584 Y603 R605 W671 S672 A696 N752 V753 Y777 P778 Q779 S782 L790
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833
Catalytic site (residue number reindexed from 1) Y586 S672 Y673 D750
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7a3i, PDBe:7a3i, PDBj:7a3i
PDBsum7a3i
PubMed
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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