Structure of PDB 5i4b Chain C Binding Site BS01

Receptor Information
>5i4b Chain C (length=325) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPNIVILATGGTIAGSAATGTQTTGYKAGALGVDTLINAVPEVKKLANV
KGEQFSNMASQNMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEESA
YFLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGV
MVVLNDRIGSARYITKTNASTLDTFKANEEGYLGVIIGNRIYYQNRIDKL
HTTRSVFDVRGLTSLPKVDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGA
GNVSVRGIAGMRKAMEKGVVVIRSTRTGNGIVPPDEELPGLVSDSLNPAH
ARILLMLALTRTSDPKVIQEYFHTY
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 chain5i4b Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i4b Design and Characterization of Erwinia Chrysanthemi l-Asparaginase Variants with Diminished l-Glutaminase Activity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T15 A61 S62 Q63 G94 T95 D96
Binding residue
(residue number reindexed from 1)		T13 A59 S60 Q61 G92 T93 D94
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T15 Y29 T95 D96 K168
Catalytic site (residue number reindexed from 1) T13 Y27 T93 D94 K166
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:5i4b, PDBe:5i4b, PDBj:5i4b
PDBsum5i4b
PubMed27354283
UniProtP06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)

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