Structure of PDB 5wya Chain A Binding Site BS01

Receptor Information
>5wya Chain A (length=439) Species: 1581 (Lentilactobacillus buchneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLDKASKLIDEENKYYARSARINYYNLVIDHAHGATLVDVDGNKYIDLLA
SASAINVGHTHEKVVKAIADQAQKLIHYTPAYFHHVPGMELSEKLAKIAP
GNSPKMVSFGNSGSDANDAIIKFARAYTGRQYIVSYMGSYHGSTYGSQTL
SGSSLNMTRKIGPMLPSVVHVPYPDSYRTYPGETEHDVSLRYFNEFKKPF
ESFLPADETACVLIEPIQGDGGIIKAPEEYMQLVYKFCHEHGILFAIDEV
NQGLGRTGKMWAIQQFKDIEPDLMSVGKSLASGMPLSAVIGKKEVMQSLD
APAHLFTTAGNPVCSAASLATLDVIEYEGLVEKSATDGAYAKQRFLEMQQ
RHPMIGDVRMWGLNGGIELVKDPKTKEPDSDAATKVIYYAFAHGVVIITL
AGNILRFQPPLVIPREQLDQALQVLDDAFTAVENGEVTI
Ligand information
Ligand ID7VO
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-UFBFGSQYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC[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
FormulaC14 H23 N2 O7 P
Name(2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5wya 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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PDB5wya Crystal structure of the novel amino-acid racemase isoleucine 2-epimerase from Lactobacillus buchneri.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A54 S114 G115 S116 Y142 H143 E217 D250 V252 N253 K280 R408
Binding residue
(residue number reindexed from 1)		A52 S112 G113 S114 Y140 H141 E215 D248 V250 N251 K278 R406
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) A20 Y140 E215 D248 N251 K278 T307 R406
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:5wya, PDBe:5wya, PDBj:5wya
PDBsum5wya
PubMed28471367
UniProtM1GRN3|ILE2E_LENBU Isoleucine 2-epimerase

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