Structure of PDB 2him Chain A Binding Site BS01

Receptor Information
>2him Chain A (length=324) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKSIYVAYTGGTIGMQRIPVSGHLQRQLALMPEFHRPEMPDFTIHEYTPL
MDSSDMTPEDWQHIAEDIKAHYDDYDGFVILHGTDTMAYTASALSFMLEN
LGKPVIVTGSQIPLAELRSDGQINLLNALYVAANYPINEVTLFFNNRLYR
GNRTAKAHADGFDAFASPNLPPLLEAGIHIRRLNTPPAPHGEGELIVHPI
TPQPIGVVTIYPGISADVVRNFLRQPVKALILRSYGVGNAPQNKAFLQEL
QEASDRGIVVVNLTQCMSGKVNMGNALAHAGVIGGADMTVEATLTKLHYL
LSQELDTETIRKAMSQNLRGELTP
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain2him Chain A Residue 7001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2him Crystal Structure and Allosteric Regulation of the Cytoplasmic Escherichia coli L-Asparaginase I.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		T14 D59 S60 G90 T91 D92
Binding residue
(residue number reindexed from 1)		T12 D52 S53 G83 T84 D85
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T14 T91 D92 K163 G286
Catalytic site (residue number reindexed from 1) T12 T84 D85 K156 G274
Enzyme Commision number 3.5.1.1: asparaginase.
Gene Ontology
Molecular Function
GO:0004067 asparaginase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0033345 asparagine catabolic process via L-aspartate
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2him, PDBe:2him, PDBj:2him
PDBsum2him
PubMed17451745
UniProtP0A962|ASPG1_ECOLI L-asparaginase 1 (Gene Name=ansA)

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