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BioLiP

Structure of PDB 6pae Chain C Binding Site BS01

Receptor Information
>6pae Chain C (length=313) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPNIVILATGGTIAGSAALGVDTLINAVPEVKKLANVKGEQFSNMASEN
MTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEESAYFLHLTVKSDKP
VVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGRGVMVVINDRIGSAR
YITKTNASTLDTFRANEEGYLGVIIGNRIYYQNRIDKLHTTRSVFDVRGL
TSLPKVDILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAGSVSVRGIAGMR
KALEKGVVVMRSTRTGNGIVPPDEELPGLVSDSLNPAHARILLMLALTRT
SDPKVIQEYFHTY
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 chain6pae Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pae Geometric considerations support the double-displacement catalytic mechanism of l-asparaginase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T15 A61 S62 E63 G94 T95 D96
Binding residue
(residue number reindexed from 1)		T13 A47 S48 E49 G80 T81 D82
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T15 T95 D96 K168
Catalytic site (residue number reindexed from 1) T13 T81 D82 K154
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:6pae, PDBe:6pae, PDBj:6pae
PDBsum6pae
PubMed31423681
UniProtP06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)

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