Structure of PDB 8b8h Chain A Binding Site BS03

Receptor Information
>8b8h Chain A (length=371) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGA
GAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSS
LRQLDELLHAVRRTGRTATVTVKVDTGLNRNGVGPAQFPAMLTALRQAMA
EDAVRLRGLMSHMVYADKPDDSINDVQAQRFTAFLAQAREQGVRFEVAHL
SNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALV
KSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRR
CPGVGRICMNQFMVDLGPGPLDVAEGDEAILFGPGIRGEPTAQDWADLVG
TIHYEVVTSPRGRITRTYREA
Ligand information
Ligand IDL7N
InChIInChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2-3,9,15H,4-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/b13-3+/t9-/m1/s1
InChIKeyPWALIMMCDFLLIJ-RZTFRGLUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+]C2CONC2=O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C@@H]2CONC2=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][CH]2CONC2=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C@@H]2CONC2=O)c1O
FormulaC11 H15 N3 O7 P
Name(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
ChEMBL
DrugBank
ZINC
PDB chain8b8h Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b8h Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis .
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Y273 M321
Binding residue
(residue number reindexed from 1)		Y261 M309
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.1.1: alanine racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
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:8b8h, PDBe:8b8h, PDBj:8b8h
PDBsum8b8h
PubMed37363078
UniProtP9WQA9|ALR_MYCTU Alanine racemase (Gene Name=alr)

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