Structure of PDB 7svo Chain A Binding Site BS01

Receptor Information
>7svo Chain A (length=848) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHS
DRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLLDYGMYSR
EEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQ
PLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLT
YVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILR
ILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMI
DAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQT
RLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIH
DIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPA
PSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEH
HLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLY
KLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGML
YKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVV
VIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVG
IHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPD
QNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVR
AGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI
Ligand information
Ligand IDCW8
InChIInChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)12(16)9-4-2-1-3-5-9/h9-12H,1-6,8,16H2/t10-,11-,12-/m0/s1
InChIKeyPITTXTFNBYNBSG-SRVKXCTJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N
ACDLabs 12.01FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(C(=O)N2CC(CC2C#N)F)N
OpenEye OEToolkits 2.0.7C1CCC(CC1)[C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N
CACTVS 3.385N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N
FormulaC13 H20 F N3 O
Name(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7svo Chain A Residue 901 [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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PDB7svo A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		E275 E276 Y669 Q673 S755 Y756 Y787 Y791 V836
Binding residue
(residue number reindexed from 1)		E225 E226 Y619 Q623 S705 Y706 Y737 Y741 V786
Annotation score1
Enzymatic activity
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:7svo, PDBe:7svo, PDBj:7svo
PDBsum7svo
PubMed36044633
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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