Structure of PDB 3n0t Chain A Binding Site BS01

Receptor Information
>3n0t Chain A (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPGFQERFFQQRLDHFNFERFGNKTFPQRFLVSDRFWVRGEGPIFFYTGN
EGDVWAFANNSAFVAELAAERGALLVFAEHRYYGKSLPFGAQSTQRGHTE
LLTVEQALADFAELLRALRRDLGAQDAPAIAFGGSYGGMLSAYLRMKYPH
LVAGALAASAPVLAVAGLGDSNQFFRDVTADFEGQSPKCTQGVREAFRQI
KDLFLQGAYDTVRWEFGTCQPLSDEKDLTQLFMFARNAFTVLAMMDYPYP
TDFLGPLPANPVKVGCDRLLSEAQRITGLRALAGLVYNASGSEHCYDIYR
LYHSCADPTGCGTGPDARAWDYQACTEINLTFASNNVTDMFPDLPFTDEL
RQRYCLDTWGVWPRPDWLLTSFWGGDLRAASNIIFSNGNLDPWAGGGIRR
NLSASVIAVTIQGGAHHLDLRASHPEDPASVVEARKLEATIIGEWVKAAR
RE
Ligand information
Ligand IDOPY
InChIInChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1
InChIKeyRKBKYSFKXFKBBM-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCC[C@H](N)C(=O)N1CCCCC1
ACDLabs 12.01O=C(N1CCCCC1)C(N)CCN
CACTVS 3.370NCC[CH](N)C(=O)N1CCCCC1
OpenEye OEToolkits 1.7.0C1CCN(CC1)C(=O)C(CCN)N
OpenEye OEToolkits 1.7.0C1CCN(CC1)C(=O)[C@H](CCN)N
FormulaC9 H19 N3 O
Name(3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine;
GSK237826A
ChEMBLCHEMBL93505
DrugBank
ZINCZINC000013529512
PDB chain3n0t Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n0t Human dipeptidyl peptidase DPP7
Resolution2.45 Å
Binding residue
(original residue number in PDB)		E78 S162 P188 M271 D334 T336 G337 W347 W420
Binding residue
(residue number reindexed from 1)		E51 S135 P161 M244 D307 T309 G310 W320 W393
Annotation score1
Binding affinityBindingDB: IC50=130nM
Enzymatic activity
Enzyme Commision number 3.4.14.2: dipeptidyl-peptidase II.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0008239 dipeptidyl-peptidase activity
GO:0070008 serine-type exopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:1905146 lysosomal protein catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005764 lysosome
GO:0005794 Golgi apparatus
GO:0031410 cytoplasmic vesicle
GO:0031982 vesicle
GO:0035578 azurophil granule lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3n0t, PDBe:3n0t, PDBj:3n0t
PDBsum3n0t
PubMed
UniProtQ9UHL4|DPP2_HUMAN Dipeptidyl peptidase 2 (Gene Name=DPP7)

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