Structure of PDB 1k97 Chain A Binding Site BS02

Receptor Information
>1k97 Chain A (length=432) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTILKHLPVGQRIGIAFSGGLDTSAALLWMRQKGAVPYAYTANLGQPDEE
DYDAIPRRAMEYGAENARLIDCRKQLVAEGIAAIQCGAFHNTTGGLTYFN
TTPLGRAVTGTMLVAAMKEDGVNIWGDGSTYKGNDIERFYRYGLLTNAEL
QIYKPWLDTDFIDELGGRHEMSEFMIACGFDYKMSVEKAYSTDSNMLGAT
HEAKDLEYLNSSVKIVNPIMGVKFWDESVKIPAEEVTVRFEQGHPVALNG
KTFSDDVEMMLEANRIGGRHGLGMSDQIENRIIEAKSRGIYEAPGMALLH
IAYERLLTGIHNEDTIEQYHAHGRQLGRLLYQGRWFDSQALMLRDSLQRW
VASQITGEVTLELRRGNDYSILNTVSENLTYKPESVFSPDDRIGQLTMRN
LDITDTREKLFGYAKTGLLSSSAASGVPQVEN
Ligand information
Ligand IDCIR
InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyRHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C[C@@H](C(=O)O)N)CNC(=O)N
ACDLabs 12.01O=C(O)C(N)CCCNC(=O)N
CACTVS 3.370N[C@@H](CCCNC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.0C(CC(C(=O)O)N)CNC(=O)N
CACTVS 3.370N[CH](CCCNC(N)=O)C(O)=O
FormulaC6 H13 N3 O3
NameCITRULLINE
ChEMBLCHEMBL444814
DrugBankDB00155
ZINCZINC000001532614
PDB chain1k97 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k97 The 1.6 A crystal structure of E. coli argininosuccinate synthetase suggests a conformational change during catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y98 T102 P103 R138 S191 T192 D193 T200 E202 E279 Y291 Y331
Binding residue
(residue number reindexed from 1)		Y98 T102 P103 R138 S191 T192 D193 T200 E202 E279 Y291 Y331
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D22 R106 D135 S191
Catalytic site (residue number reindexed from 1) D22 R106 D135 S191
Enzyme Commision number 6.3.4.5: argininosuccinate synthase.
Gene Ontology
Molecular Function
GO:0004055 argininosuccinate synthase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0000050 urea cycle
GO:0000053 argininosuccinate metabolic process
GO:0006526 L-arginine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1k97, PDBe:1k97, PDBj:1k97
PDBsum1k97
PubMed11738042
UniProtP0A6E4|ASSY_ECOLI Argininosuccinate synthase (Gene Name=argG)

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