Structure of PDB 5ll3 Chain A Binding Site BS01

Receptor Information
>5ll3 Chain A (length=417) Species: 1581 (Lentilactobacillus buchneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYYNLVIDHAHGATLVDVDGNKYIDLLASASAINVGHTHEKVVKAIADQA
QKLIHYTPAYFHHVPGMELSEKLAKIAPGNSPKMVSFGNSGSDANDAIIK
FARAYTGRQYIVSYMGSYHGSTYGSQTLSGSSLNMTRKIGPMLPSVVHVP
YPDSYRTYPGETEHDVSLRYFNEFKKPFESFLPADETACVLIEPIQGDGG
IIKAPEEYMQLVYKFCHEHGILFAIDEVNQGLGRTGKMWAIQQFKDIEPD
LMSVGKSLASGMPLSAVIGKKEVMQSLDAPAHLFTTAGNPVCSAASLATL
DVIEYEGLVEKSATDGAYAKQRFLEMQQRHPMIGDVRMWGLNGGIELVKD
PKTKEPDSDAATKVIYYAFAHGVVIITLAGNILRFQPPLVIPREQLDQAL
QVLDDAFTAVENGEVTI
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain5ll3 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ll3 Structural insights into the substrate recognition and reaction specificity of the PLP-dependent fold-type I isoleucine 2-epimerase from Lactobacillus buchneri.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S114 G115 S116 Y142 H143 D250 V252 N253 K280
Binding residue
(residue number reindexed from 1)		S90 G91 S92 Y118 H119 D226 V228 N229 K256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y142 E217 D250 N253 K280 T309 R408
Catalytic site (residue number reindexed from 1) Y118 E193 D226 N229 K256 T285 R384
Enzyme Commision number 5.1.1.21: isoleucine 2-epimerase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:5ll3, PDBe:5ll3, PDBj:5ll3
PDBsum5ll3
PubMed28344038
UniProtM1GRN3|ILE2E_LENBU Isoleucine 2-epimerase

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