Structure of PDB 6pa3 Chain B Binding Site BS01

Receptor Information
>6pa3 Chain B (length=328) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANV
KGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGVDTMEETAYF
LDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLV
VMNDTVLDGRDVTTTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHT
SDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGN
LYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLN
PQKARVLLQLALTQTKDPQQIQQIFNQY
Ligand information
Ligand IDASN
InChIInChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKeyDCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@@H](CC(N)=O)C(O)=O
ACDLabs 12.01O=C(N)CC(N)C(=O)O
CACTVS 3.370N[CH](CC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.2C(C(C(=O)O)N)C(=O)N
OpenEye OEToolkits 1.7.2C([C@@H](C(=O)O)N)C(=O)N
FormulaC4 H8 N2 O3
NameASPARAGINE
ChEMBLCHEMBL58832
DrugBankDB00174
ZINCZINC000001532556
PDB chain6pa3 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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PDB6pa3 Geometric considerations support the double-displacement catalytic mechanism of l-asparaginase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T12 G57 S58 Q59 G88 V89 D90 A114
Binding residue
(residue number reindexed from 1)		T14 G59 S60 Q61 G90 V91 D92 A116
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T12 Y25 V89 D90 T162 E283
Catalytic site (residue number reindexed from 1) T14 Y27 V91 D92 T164 E285
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:6pa3, PDBe:6pa3, PDBj:6pa3
PDBsum6pa3
PubMed31423681
UniProtP00805|ASPG2_ECOLI L-asparaginase 2 (Gene Name=ansB)

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