Structure of PDB 7nlo Chain A Binding Site BS01

Receptor Information
>7nlo Chain A (length=289) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPTHIKAQVLAEALPWLKQLHGKVVVVKYGGNAMTDDTLRRAFAADMAF
LRNCGIHPVVVHGGGPQITAMLRRLGIEGDFKGGFRVTTPEVLDVARMVL
FGQVGRELVNLINAHGPYAVGITGEDAQLFTAVRRSVTVDGVATDIGLVG
DVDQVNTAAMLDLVAAGRIPVVSTLAPDADGVVHNINADTAAAAVAEALG
AEKLLMLTDIDGLYTRWPDRDSLVSEIDTGTLAQLLPTLESGMVPKVEAC
LRAVIGGVPSAHIIDGRVTHCVLVELFTDAGTGTKVVRG
Ligand information
Ligand IDARG
InChIInChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
InChIKeyODKSFYDXXFIFQN-BYPYZUCNSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[C@@H](CCCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[CH](CCCNC(N)=[NH2+])C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCN\C(=[NH2+])N
FormulaC6 H15 N4 O2
NameARGININE
ChEMBL
DrugBank
ZINC
PDB chain7nlo 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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PDB7nlo A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Resolution1.82 Å
Binding residue
(original residue number in PDB)		W22 K208 S230 H267 E280 L281 T283 A285 G288 T289 K290
Binding residue
(residue number reindexed from 1)		W17 K203 S225 H262 E275 L276 T278 A280 G283 T284 K285
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:7nlo, PDBe:7nlo, PDBj:7nlo
PDBsum7nlo
PubMed
UniProtP9WQ01|ARGB_MYCTU Acetylglutamate kinase (Gene Name=argB)

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