Structure of PDB 6paa Chain B Binding Site BS01

Receptor Information
>6paa Chain B (length=304) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPNITILATGGVINAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKK
INTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMS
ADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFK
SVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYAN
ASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSR
VPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQI
FNQY
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 chain6paa 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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PDB6paa Geometric considerations support the double-displacement catalytic mechanism of l-asparaginase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V12 G57 S58 G88 T89 D90 A114
Binding residue
(residue number reindexed from 1)		V13 G35 S36 G66 T67 D68 A92
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) V12 T89 D90 K162 E283
Catalytic site (residue number reindexed from 1) V13 T67 D68 K140 E261
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:0006528 asparagine metabolic process
GO:0006530 asparagine catabolic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0032991 protein-containing complex
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6paa, PDBe:6paa, PDBj:6paa
PDBsum6paa
PubMed31423681
UniProtP00805|ASPG2_ECOLI L-asparaginase 2 (Gene Name=ansB)

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