Structure of PDB 8b8h Chain A Binding Site BS02

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 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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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)		Y48 W90 H174 S215 R230 G232 I233 Y366
Binding residue
(residue number reindexed from 1)		Y36 W78 H162 S203 R218 G220 I221 Y354
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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