Structure of PDB 3e5p Chain A Binding Site BS01

Receptor Information
>3e5p Chain A (length=370) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGWHRPTRLHIDTQAITENVQKECQRLPEGTALFAVVKANGYGHGAVES
AKAAKKGGATGFCVALLDEAIELREAGVQDPILILSVVDLAYVPLLIQYD
LSVTVATQEWLEAALQQLTPESNTPLRVHLKVDTGMGRIGFLTPEETKQA
VRFVQSHKEFLWEGIFTHFSTADEIDTSYFEKQAGRFKAVLAVLEELPRY
VHVSNSATALWHPDVPGNMIRYGVAMYGLNPSGNKLAPSYALKPALRLTS
ELIHVKRLAAGEGIGYGETYVTEAEEWIGTVPIGYADGWLRHLQGFTVLV
NGKRCEIVGRVCMDQCMIRLAEEVPVGPVVTLVGKDGNEENTLQMVAEKL
ETIHYEVACTFSQRIPREYN
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 chain3e5p Chain A Residue 390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e5p Structural insights into the alanine racemase from Enterococcus faecalis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V38 K40 Y44 L86 H169 S207 R222 G224 V225 Y356
Binding residue
(residue number reindexed from 1)		V37 K39 Y43 L85 H168 S206 R221 G223 V224 Y355
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K40 R139 H169 R222 Y267 C313 D315
Catalytic site (residue number reindexed from 1) K39 R138 H168 R221 Y266 C312 D314
Enzyme Commision number 5.1.1.1: alanine racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006522 alanine metabolic process
GO:0009252 peptidoglycan biosynthetic process
GO:0030632 D-alanine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e5p, PDBe:3e5p, PDBj:3e5p
PDBsum3e5p
PubMed19328247
UniProtQ837J0

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