Structure of PDB 2sfp Chain B Binding Site BS01

Receptor Information
>2sfp Chain B (length=379) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVAR
TALEAGASRLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIA
LTVFRSDWLEEASALYSGPFPIHFHLKMDTGMGRLGVKDEEETKRIVALI
ERHPHFVLEGLYTHFATADEVNTDYFSYQYTRFLHMLEWLPSRPPLVHCA
NSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYPLKEAFSLHSRLV
HVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVDGQ
KAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETI
NYEVPCTISYRVPRIFFRHKRIMEVRNAI
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 chain2sfp Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2sfp Structure of a Michaelis complex analogue: propionate binds in the substrate carboxylate site of alanine racemase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K39 Y43 R136 H166 S204 R219 G221 I222 Y354
Binding residue
(residue number reindexed from 1)		K37 Y41 R134 H164 S202 R217 G219 I220 Y352
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K39 R136 H166 R219 Y265 C311 D313
Catalytic site (residue number reindexed from 1) K37 R134 H164 R217 Y263 C309 D311
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:2sfp, PDBe:2sfp, PDBj:2sfp
PDBsum2sfp
PubMed10079072
UniProtP10724|ALR_GEOSE Alanine racemase (Gene Name=alr)

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