Structure of PDB 6ien Chain A Binding Site BS01

Receptor Information
>6ien Chain A (length=452) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSDALAALSKSTHFDWVLAPYDLTASRAHTMVLFRAGLLTEEQRDGLLAG
LDSLAQDVADGSFGPLVTDEDVHAALERGLIDRVGPDLGGRLRAGRSRND
QVAALFRMWLRDAVRRVATGVLDVVGALAEQAAAHPSAIMPGKTHLQSAQ
PILLAHHLLAHAHPLLRDLDRIVDFDKRAAVSPYGSGALAGSSLGLDPDA
IAADLGFSAAADNSVDATAARDFAAEAAFVFAMIAVDLSRLAEDIIVWSS
TEFGYVTLHDSWSTGSSPQKKNPDIAELARGKSGRLIGNLAGLLATLKAQ
PLAYNRDLQEDKEPVFDSVAQLELLLPAMAGLVASLTFNVQRMAELAPAG
YTLATDLAEWLVRQGVPFRSAHEAAGAAVRAAEQRGVGLQELTDDELAAI
SPELTPQVREVLTIEGSVSARDCRGGTAPGRVAEQLNAIGEAAERLRRQL
VR
Ligand information
Ligand IDAS1
InChIInChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1
InChIKeyKDZOASGQNOPSCU-NTSWFWBYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)O)N)NC(CC(=O)O)C(=O)O
CACTVS 3.341N[C@@H](CCCNC(=N)N[C@H](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(CC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(N)CCCNC(=[N@H])NC(C(=O)O)CC(=O)O
CACTVS 3.341N[CH](CCCNC(=N)N[CH](CC(O)=O)C(O)=O)C(O)=O
FormulaC10 H18 N4 O6
NameARGININOSUCCINATE
ChEMBL
DrugBankDB02267
ZINC
PDB chain6ien Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ien Structural studies on M. tuberculosis argininosuccinate lyase and its liganded complex: Insights into catalytic mechanism.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R114 N115 V118 Y322 Q327 K330
Binding residue
(residue number reindexed from 1)		R98 N99 V102 Y304 Q309 K312
Annotation score5
Enzymatic activity
Enzyme Commision number 4.3.2.1: argininosuccinate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004056 argininosuccinate lyase activity
GO:0016829 lyase activity
Biological Process
GO:0006526 L-arginine biosynthetic process
GO:0042450 arginine biosynthetic process via ornithine
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ien, PDBe:6ien, PDBj:6ien
PDBsum6ien
PubMed30615268
UniProtP9WPY7|ARLY_MYCTU Argininosuccinate lyase (Gene Name=argH)

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