Structure of PDB 3jw7 Chain E Binding Site BS01

Receptor Information
>3jw7 Chain E (length=353) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIKQVHVRASKIKLKETFTIALGTIESADSAIVEIETEEGLVGYGEGGP
GIFITGETLAGTLETIELFGQAIIGLNPFNIEKIHEVMDKISAFAPAAKA
AIDIACYDLMGQKAQLPLYQLLGGYDNQVITDITLGIDEPNVMAQKAVEK
VKLGFDTLKIKVGTGIEADIARVKAIREAVGFDIKLRLDANQAWTPKDAV
KAIQALADYQIELVEQPVKRRDLEGLKYVTSQVNTTIMADESCFDAQDAL
ELVKKGTVDVINIKLMKCGGIHEALKINQICETAGIECMIGCMAEETTIG
ITAAAHLAAAQKNITRADLDATFGLETAPVTGGVSLEAKPLLELGEAAGL
GIS
Ligand information
Ligand IDILE
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(C)CC
CACTVS 3.341CC[C@H](C)[C@H](N)C(O)=O
FormulaC6 H13 N O2
NameISOLEUCINE
ChEMBLCHEMBL1233584
DrugBankDB00167
ZINCZINC000003581355
PDB chain3jw7 Chain E Residue 355 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jw7 Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K161 C292 D318 D320
Binding residue
(residue number reindexed from 1)		K161 C292 D318 D320
Annotation score4
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016853 isomerase activity
GO:0016854 racemase and epimerase activity
GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives
GO:0046872 metal ion binding
Biological Process
GO:0006518 peptide metabolic process
GO:0009063 amino acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3jw7, PDBe:3jw7, PDBj:3jw7
PDBsum3jw7
PubMed22392983
UniProtQ834W6|HYEP_ENTFA Hydrophobic dipeptide epimerase (Gene Name=EF_1511)

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