Structure of PDB 5irp Chain A Binding Site BS01

Receptor Information
>5irp Chain A (length=386) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [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 IDUAH
InChIInChI=1S/C7H10NO5P/c1-5-7(9)2-6(3-8-5)4-13-14(10,11)12/h2-3,9H,4H2,1H3,(H2,10,11,12)
InChIKeyCKIPHKBHPIDPOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(cc(cn1)COP(=O)(O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)cc1O
ACDLabs 12.01Cc1ncc(cc1O)COP(O)(O)=O
FormulaC7 H10 N O5 P
Name(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate;
4'-deformyl pyidoxal phosphote
ChEMBL
DrugBank
ZINC
PDB chain5irp Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5irp Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y43 L85 R139 H169 N209 T210 R225 G227 I228 Y364
Binding residue
(residue number reindexed from 1)		Y43 L85 R139 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:5irp, PDBe:5irp, PDBj:5irp
PDBsum5irp
PubMed30977502
UniProtP94494|ALR2_BACSU Alanine racemase 2 (Gene Name=alr2)

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