Structure of PDB 5i48 Chain D Binding Site BS01

Receptor Information
>5i48 Chain D (length=324) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPNIVILATGGTIAGSAATGTQTTGYKIGALGVDTLINAVPEVKKLANVK
GEQFSNMASQNMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEESAY
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 chain5i48 Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i48 Design and Characterization of Erwinia Chrysanthemi l-Asparaginase Variants with Diminished l-Glutaminase Activity.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T15 A61 S62 Q63 G94 T95 D96
Binding residue
(residue number reindexed from 1)		T12 A58 S59 Q60 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5i48, PDBe:5i48, PDBj:5i48
PDBsum5i48
PubMed27354283
UniProtP06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)

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