Structure of PDB 5wya Chain C Binding Site BS02

Receptor Information
>5wya Chain C (length=440) Species: 1581 (Lentilactobacillus buchneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLDKASKLIDEENKYYARSARINYYNLVIDHAHGATLVDVDGNKYIDLL
ASASAINVGHTHEKVVKAIADQAQKLIHYTPAYFHHVPGMELSEKLAKIA
PGNSPKMVSFGNSGSDANDAIIKFARAYTGRQYIVSYMGSYHGSTYGSQT
LSGSSLNMTRKIGPMLPSVVHVPYPDSYRTYPGETEHDVSLRYFNEFKKP
FESFLPADETACVLIEPIQGDGGIIKAPEEYMQLVYKFCHEHGILFAIDE
VNQGLGRTGKMWAIQQFKDIEPDLMSVGKSLASGMPLSAVIGKKEVMQSL
DAPAHLFTTAGNPVCSAASLATLDVIEYEGLVEKSATDGAYAKQRFLEMQ
QRHPMIGDVRMWGLNGGIELVKDPKTKEPDSDAATKVIYYAFAHGVVIIT
LAGNILRFQPPLVIPREQLDQALQVLDDAFTAVENGEVTI
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 D 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)		Y84 F308 T309
Binding residue
(residue number reindexed from 1)		Y83 F307 T308
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) A21 Y141 E216 D249 N252 K279 T308 R407
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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