Structure of PDB 5f52 Chain B Binding Site BS01

Receptor Information
>5f52 Chain B (length=324) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPNIVILATGGTIAGSAATGTQTTGYKAGALGVDTLINAVPEVKKLANVK
GEQFSNMASENMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEESAY
FLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGVM
VVLNDRIGSARYITKTNASTLDTFKANEEGYLGVIIGNRIYYQNRIDKLH
TTRSVFDVRGLTSLPKVDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAG
SVSVRGIAGMRKAMEKGVVVIRSTRTGNGIVPPDEELPGLVSDSLNPAHA
RILLMLALTRTSDPKVIQEYFHTY
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 chain5f52 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f52 Structural Insight into Substrate Selectivity of Erwinia chrysanthemi l-Asparaginase.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		T15 A61 S62 E63 G94 T95 D96
Binding residue
(residue number reindexed from 1)		T12 A58 S59 E60 G91 T92 D93
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T15 Y29 T95 D96 K168
Catalytic site (residue number reindexed from 1) T12 Y26 T92 D93 K165
Enzyme Commision number 3.5.1.1: asparaginase.
Gene Ontology
Molecular Function
GO:0004067 asparaginase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006528 asparagine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5f52, PDBe:5f52, PDBj:5f52
PDBsum5f52
PubMed26855287
UniProtP06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)

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