Structure of PDB 7nlt Chain A Binding Site BS01

Receptor Information
>7nlt Chain A (length=291) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEALPTHIKAQVLAEALPWLKQLHGKVVVVKYGGNAMTDDTLRRAFAADM
AFLRNCGIHPVVVHGGGPQITAMLRRLGIEGDFKGGFRVTTPEVLDVARM
VLFGQVGRELVNLINAHGPYAVGITGEDAQLFTAVRRSVTVDGVATDIGL
VGDVDQVNTAAMLDLVAAGRIPVVSTLAPDADGVVHNINADTAAAAVAEA
LGAEKLLMLTDIDGLYTRWPDRDSLVSEIDTGTLAQLLPTLESGMVPKVE
ACLRAVIGGVPSAHIIDGRVTHCVLVELFTDAGTGTKVVRG
Ligand information
Ligand ID14N
InChIInChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyUCFZVQHKTRSZMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)N2CCN(C)CC2
FormulaC12 H16 N2 O2
Name4-(4-methylpiperazin-1-yl)benzoic acid
ChEMBLCHEMBL2326882
DrugBank
ZINCZINC000000158905
PDB chain7nlt Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nlt A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Resolution2.225 Å
Binding residue
(original residue number in PDB)		V125 L134 L168
Binding residue
(residue number reindexed from 1)		V122 L131 L165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.8: acetylglutamate kinase.
Gene Ontology
Molecular Function
GO:0003991 acetylglutamate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006526 L-arginine biosynthetic process
GO:0016310 phosphorylation
GO:0042450 arginine biosynthetic process via ornithine
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nlt, PDBe:7nlt, PDBj:7nlt
PDBsum7nlt
PubMed
UniProtP9WQ01|ARGB_MYCTU Acetylglutamate kinase (Gene Name=argB)

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