Structure of PDB 3wol Chain B Binding Site BS01

Receptor Information
>3wol Chain B (length=696) Species: 128785 (Pseudoxanthomonas mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEGMWVPQQLPEIAGPLKKAGLKLSPQQISDLTGDPMGAVVALGGCTASF
VSPNGLVVTNHHCAYGAIQLNSTAENNLIKNGFNAPTTADEVSAGPNARV
FVLDEITDVTKDAKAAIAAAGDDALARTKALEAFEKKLIADCEAEAGFRC
RLYSFSGGNTYRLFKNLEIKDVRLAYAPPGSVGKFGGDIDNWMWPRHTGD
FAFYRAYVGKDGKPAAFSKDNVPYQPKHWLKFADQPLGAGDFVMVAGYPG
STNRYALAAEFDNTAQWTYPTIARHYKNQIAMVEAAGKQNADIQVKYAAT
MAGWNNTSKNYDGQLEGFKRIDAAGQKLREEAAVLGWLKGQGAKGQPALD
AHAKLLDLLEQSKATRDRDLTLALFNNTAMLGSATQLYRLSIEREKPNAE
RESGYQERDLPAIEGGLKQLERRYVAAMDRQLQEYWLNEYIKLPADQRVA
AVDAWLGGNDAAAVKRALDRLAGTKLGSTEERLKWFAADRKAFEASNDPA
IQYAVAVMPTLLKLEQERKTRAGENLAARPVYLQALADYKKSQGEFVYPD
ANLSLRITFGNVMGYAPKDGMEYTPFTTLEGVVAKETGQDPFDSPKALLD
AVAAKRYGGLEDKRIGSVPVNYLSDLDITGGNSGSPVLDAHGKLVGLAFD
GNWESVSSNWVFDPKMTRMIAVDGRYLRWIMQEVYPAPQLLKEMNV
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain3wol Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wol S46 peptidases are the first exopeptidases to be members of clan PA
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H86 N215 W216 N330 F673 D674
Binding residue
(residue number reindexed from 1)		H62 N191 W192 N306 F649 D650
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.14.-
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004177 aminopeptidase activity
GO:0008239 dipeptidyl-peptidase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0070009 serine-type aminopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0009056 catabolic process
GO:0051603 proteolysis involved in protein catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wol, PDBe:3wol, PDBj:3wol
PDBsum3wol
PubMed24827749
UniProtV5YM14|DAPB2_PSEMX Dipeptidyl aminopeptidase BII (Gene Name=dapb2)

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