Structure of PDB 6q72 Chain A Binding Site BS01

Receptor Information
>6q72 Chain A (length=386) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKLCREVWIEVNLDAVKKNLRAIRRHIPHKSKIMAVVKANGYGHGSIEV
ARHALEHGASELAVASVEEGIVLRKAGITAPILVLGFTSLSCVKKSAAWN
ITLSAFQVDWMKEANEILEKEASANRLAIHINVDTGMGRLGVRTKEELLE
VVKALKASKFLRWTGIFTHFSTADEPDTTLTKLQHEKFISFLSFLKKQGI
ELPTVHMCNTAAAIAFPEFSADMIRLGIGLYGLYPSAYIKQLNLVKLEPA
LSLKARIAYVKTMRTEPRTVSYGATYIAEPNEVIATLPIGYADGYSRALS
NRGFVLHRGKRVPVAGRVTMDMIMVSLGENGEGKQGDEVVIYGKQKGAEI
SVDEVAEMLNTINYEVVSTLSRRIPRFYIRDGEIFK
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 chain6q72 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q72 Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K39 Y43 L85 H169 N209 T210 R225 G227 I228 Y364
Binding residue
(residue number reindexed from 1)		K39 Y43 L85 H169 N209 T210 R225 G227 I228 Y364
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K39 R139 H169 R225 Y272 T319 D321
Catalytic site (residue number reindexed from 1) K39 R139 H169 R225 Y272 T319 D321
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:6q72, PDBe:6q72, PDBj:6q72
PDBsum6q72
PubMed30977502
UniProtP94494|ALR2_BACSU Alanine racemase 2 (Gene Name=alr2)

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