Structure of PDB 2ipo Chain A Binding Site BS01

Receptor Information
>2ipo Chain A (length=310) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFE
ASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVD
AIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQG
RLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILD
MLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLR
ASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALL
ALVLNRDLVL
Ligand information
Ligand ID1IP
InChIInChI=1S/C6H11N2O7P/c7-4(9)1-3(6(11)12)8-5(10)2-16(13,14)15/h3H,1-2H2,(H2,7,9)(H,8,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
InChIKeyDDKQZYWRWCFCJX-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N
CACTVS 3.341NC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341NC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)CC(=O)N)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N
FormulaC6 H11 N2 O7 P
NameN~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
ChEMBL
DrugBank
ZINCZINC000028898701
PDB chain2ipo Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ipo Use of L-asparagine and N-phosphonacetyl-L-asparagine to investigate the linkage of catalysis and homotropic cooperativity in E. coli aspartate transcarbomoylase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S52 T53 R54 T55 R105 H134 R167 T168 R229 L267
Binding residue
(residue number reindexed from 1)		S52 T53 R54 T55 R105 H134 R167 T168 R229 L267
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.06,Kd=8.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) R54 T55 K84 R105 H134 Q137 T228 P266 G292
Catalytic site (residue number reindexed from 1) R54 T55 K84 R105 H134 Q137 T228 P266 G292
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0005515 protein binding
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006541 glutamine metabolic process
GO:0044205 'de novo' UMP biosynthetic process
GO:0070207 protein homotrimerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009347 aspartate carbamoyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ipo, PDBe:2ipo, PDBj:2ipo
PDBsum2ipo
PubMed18004787
UniProtP0A786|PYRB_ECOLI Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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