Structure of PDB 4a3q Chain B Binding Site BS01

Receptor Information
>4a3q Chain B (length=356) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKYYRSAYMNVDLNAVASNFKVFSTLHPNKTVMAVVKANAYGLGSVKVA
RHLMENGATFFAVATLDEAIELRMHGITAKILVLGVLPAKDIDKAIQHRV
ALTVPSKQWLKEAIKNISGEQEKKLWLHIKLDTGMGRLGIKDTNTYQEVI
EIIQQYEQLVFEGVFTHFTTEQYQRFKDMVNEAIKPEYIHCQNSAGSLLM
DCQFCNAIRPGISLYGYYPSEYVQQKVKVHLKPSVQLIANVVQTKTLPTT
IALLPIGYADGYLRIMQGSFVNVNGHQCEVIGRVCMDQTIVKVPDQVKAG
DSVILIDNHRESPQSVEVVAEKQHTINYEVLCNLSRRLPRIYHDGDQRFV
TNELLK
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 chain4a3q Chain B Residue 1039 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a3q Structural Features and Kinetic Characterization of Alanine Racemase from Staphylococcus Aureus (Mu50)
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K39 Y43 H168 S204 R219 G221 I222 Y354
Binding residue
(residue number reindexed from 1)		K38 Y42 H167 S194 R209 G211 I212 Y328
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K39 R138 H168 R219 C311 D313
Catalytic site (residue number reindexed from 1) K38 R137 H167 R209 C285 D287
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:4a3q, PDBe:4a3q, PDBj:4a3q
PDBsum4a3q
PubMed22194336
UniProtP63479|ALR1_STAAM Alanine racemase 1 (Gene Name=alr1)

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