Structure of PDB 6p02 Chain J Binding Site BS03

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 J 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)		X25 T57 Y58 N72 G73 A74 A75
Binding residue
(residue number reindexed from 1)		X1 T33 Y34 N48 G49 A50 A51
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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