Structure of PDB 6pac Chain B Binding Site BS01

Receptor Information
>6pac Chain B (length=318) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHLPNITILATGGTIAGGKVGVENLVNAVPQLKDIANVKGEQVVNIGS
QDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKP
VVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGR
DVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKL
NELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLA
TAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQL
ALTQTKDPQQIQQIFNQY
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 chain6pac 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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PDB6pac Geometric considerations support the double-displacement catalytic mechanism of l-asparaginase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T12 G57 S58 Q59 G88 T89 D90
Binding residue
(residue number reindexed from 1)		T16 G49 S50 Q51 G80 T81 D82
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T12 T89 D90 K162 E283
Catalytic site (residue number reindexed from 1) T16 T81 D82 K154 E275
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:0006520 amino acid metabolic 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:6pac, PDBe:6pac, PDBj:6pac
PDBsum6pac
PubMed31423681
UniProtP00805|ASPG2_ECOLI L-asparaginase 2 (Gene Name=ansB)

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