Structure of PDB 5wyf Chain A Binding Site BS01

Receptor Information
>5wyf Chain A (length=446) Species: 1581 (Lentilactobacillus buchneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKLDKASKLIDEENKYYARSARINYYNLVIDHAHGATLVDVDGNKYIDL
LASASAINVGHTHEKVVKAIADQAQKLIHYTPAYFHHVPGMELSEKLAKI
APGNSPKMVSFGNSGSDANDAIIKFARAYTGRQYIVSYMGSYHGSTYGSQ
TLSGSSLNMTRKIGPMLPSVVHVPYPDSYRTYPGETEHDVSLRYFNEFKK
PFESFLPADETACVLIEPIQGDGGIIKAPEEYMQLVYKFCHEHGILFAID
EVNQGLGRTGKMWAIQQFKDIEPDLMSVGKSLASGMPLSAVIGKKEVMQS
LDAPAHLFTTAGNPVCSAASLATLDVIEYEGLVEKSATDGAYAKQRFLEM
QQRHPMIGDVRMWGLNGGIELVKDPKTKEPDSDAATKVIYYAFAHGVVII
TLAGNILRFQPPLVIPREQLDQALQVLDDAFTAVENGEVTIGKIGW
Ligand information
Ligand IDILP
InChIInChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1
InChIKeyGZZDWFDWHXPWJK-QPUJVOFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.5CC[C@H](C)[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.385CC[C@H](C)[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(C)CC
FormulaC14 H23 N2 O7 P
NameN-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
ChEMBL
DrugBankDB02635
ZINCZINC000005846701
PDB chain5wyf Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5wyf Crystal structure of the novel amino-acid racemase isoleucine 2-epimerase from Lactobacillus buchneri.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		A54 G115 S116 Y142 H143 D222 D250 V252 N253 K280 R408
Binding residue
(residue number reindexed from 1)		A54 G115 S116 Y142 H143 D222 D250 V252 N253 K280 R408
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A22 Y142 E217 D250 N253 K280 T309 R408
Catalytic site (residue number reindexed from 1) A22 Y142 E217 D250 N253 K280 T309 R408
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:5wyf, PDBe:5wyf, PDBj:5wyf
PDBsum5wyf
PubMed28471367
UniProtM1GRN3|ILE2E_LENBU Isoleucine 2-epimerase

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