Structure of PDB 2bua Chain B Binding Site BS01

Receptor Information
>2bua Chain B (length=728) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRTYTLTDYLKSTFRVKFYTLQWISDHEYLYKQENNILLFNAEYGNSSI
FLENSTFDELGYSTNDYSVSPDRQFILFEYNYVKQWRHSYTASYDIYDLN
KRQLITEERIPNNTQWITWSPVGHKLAYVWNNDIYVKNEPNLSSQRITWT
GKENVIYNGVTDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEY
SFYSDESLQYPKTVRIPYPKAGAENPTVKFFVVDTRTLSPNASVTSYQIV
PPASVLIGDHYLCGVTWVTEERISLQWIRRAQNYSIIDICDYDESTGRWI
SSVARQHIEISTTGWVGRFRPAEPHFTSDGNSFYKIISNEEGYKHICHFQ
TDKSNCTFITKGAWEVIGIEALTSDYLYYISNEHKGMPGGRNLYRIQLND
YTKVTCLSCELNPERCQYYSASFSNKAKYYQLRCFGPGLPLYTLHSSSSD
KELRVLEDNSALDKMLQDVQMPSKKLDVINLHGTKFWYQMILPPHFDKSK
KYPLLIEVYAGPCSQKVDTVFRLSWATYLASTENIIVASFDGRGSGYQGD
KIMHAINRRLGTFEVEDQIEATRQFSKMGFVDDKRIAIWGWSYGGYVTSM
VLGAGSGVFKCGIAVAPVSKWEYYDSVYTERYMGLPTPEDNLDYYRNSTV
MSRAENFKQVEYLLIHGTADDNVHFQQSAQLSKALVDAGVDFQTMWYTDE
DHGIASNMAHQHIYTHMSHFLKQCFSLP
Ligand information
Ligand ID007
InChIInChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
InChIKeySJWOFBVBNFLWLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2(CCCC2)CN
CACTVS 3.341NCC1(CCCC1)c2ccccc2
ACDLabs 10.04c1c(cccc1)C2(CN)CCCC2
FormulaC12 H17 N
Name1-METHYLAMINE-1-BENZYL-CYCLOPENTANE;
1-(1-PHENYLCYCLOPENTYL)METHANAMINE
ChEMBLCHEMBL382127
DrugBankDB04577
ZINCZINC000000984833
PDB chain2bua Chain B Residue 1767 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bua The reversed binding of beta-phenethylamine inhibitors of DPP-IV: X-ray structures and properties of novel fragment and elaborated inhibitors.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		E205 E206 Y547 Y662 Y666 V711
Binding residue
(residue number reindexed from 1)		E167 E168 Y509 Y624 Y628 V673
Annotation score1
Binding affinityBindingDB: IC50=30000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y547 S630 Y631 D708 H740
Catalytic site (residue number reindexed from 1) Y509 S592 Y593 D670 H702
Enzyme Commision number 3.4.14.5: dipeptidyl-peptidase IV.
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0004177 aminopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005102 signaling receptor binding
GO:0008236 serine-type peptidase activity
GO:0008239 dipeptidyl-peptidase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006508 proteolysis
GO:0007155 cell adhesion
GO:0008284 positive regulation of cell population proliferation
GO:0010716 negative regulation of extracellular matrix disassembly
GO:0031295 T cell costimulation
GO:0043542 endothelial cell migration
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016324 apical plasma membrane
GO:0030027 lamellipodium
GO:0030139 endocytic vesicle
GO:0031258 lamellipodium membrane
GO:0042995 cell projection
GO:0045121 membrane raft
GO:0070161 anchoring junction

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bua, PDBe:2bua, PDBj:2bua
PDBsum2bua
PubMed16376544
UniProtP22411|DPP4_PIG Dipeptidyl peptidase 4 (Gene Name=DPP4)

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