Structure of PDB 6p02 Chain J Binding Site BS04

Receptor Information
>6p02 Chain J (length=91) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
cVTIDADLMDAADLLEGEQVTIVDIDNGARLVTYAITGERGSGVIGINGA
AAHLVHPGDLVILIAYATMDDARARTYQPRIVFVDAYNKPI
Ligand information
Ligand IDNMJ
InChIInChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
InChIKeyKGGYMBKTQCLOTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(C(O)=O)nc(cn1)Cl
OpenEye OEToolkits 2.0.7c1c(nc(cn1)Cl)C(=O)O
CACTVS 3.385OC(=O)c1cncc(Cl)n1
FormulaC5 H3 Cl N2 O2
Name6-chloropyrazine-2-carboxylic acid
ChEMBLCHEMBL5198842
DrugBank
ZINCZINC000002570716
PDB chain6p02 Chain L Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p02 The molecular basis of pyrazinamide activity on Mycobacterium tuberculosis PanD.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V47 R54 I86 I88
Binding residue
(residue number reindexed from 1)		V23 R30 I62 I64
Annotation score1
Binding affinityMOAD: Ki=1mM
Enzymatic activity
Enzyme Commision number 4.1.1.11: aspartate 1-decarboxylase.
Gene Ontology
Molecular Function
GO:0004068 aspartate 1-decarboxylase activity
Biological Process
GO:0006523 alanine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6p02, PDBe:6p02, PDBj:6p02
PDBsum6p02
PubMed31953389
UniProtP9WIL3|PAND_MYCTU Aspartate 1-decarboxylase (Gene Name=panD)

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