Structure of PDB 6hp8 Chain A Binding Site BS01

Receptor Information
>6hp8 Chain A (length=836) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKAKAPHDFMFVKRNDPDGPHSDRIYYLA
MSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLYSREEELLRERKRIG
TVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCP
NIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEED
ARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVE
IIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDK
ELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELF
IPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEE
EIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEI
AITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGE
VTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCK
TKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKY
PTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGL
KFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSL
MALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVA
MQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQ
ERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI
Ligand information
Ligand IDGK2
InChIInChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1
InChIKeyFKCMADOPPWWGNZ-JGVFFNPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N)C(=O)N1CCC[CH]1B(O)O
OpenEye OEToolkits 2.0.6B(C1CCCN1C(=O)C(C(C)C)N)(O)O
CACTVS 3.385CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
OpenEye OEToolkits 2.0.6B([C@@H]1CCCN1C(=O)[C@@H](C(C)C)N)(O)O
FormulaC9 H19 B N2 O3
Name[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
ChEMBLCHEMBL305170
DrugBank
ZINCZINC000169987523
PDB chain6hp8 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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PDB6hp8 Improvement of Protein Crystal Diffraction Using Post-Crystallization Methods: Infrared Laser Radiation Controls Crystal Order
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E275 E276 Y669 S755 Y756 Y787 Y791 N835 H865
Binding residue
(residue number reindexed from 1)		E213 E214 Y607 S693 Y694 Y725 Y729 N773 H803
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y607 S693 Y694 D771 H803
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:6hp8, PDBe:6hp8, PDBj:6hp8
PDBsum6hp8
PubMed
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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