Structure of PDB 1tu0 Chain A Binding Site BS01

Receptor Information

>1tu0 Chain A (length=310) Species: 562 (Escherichia coli)

ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFA
ASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVD
AIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQG
RLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILD
MLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLR
ASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALL
ALVLNRDLVL

Ligand information

• Ligand ID: PCT
• InChI: InChI=1S/C2H6NO4P/c3-2(4)1-8(5,6)7/h1H2,(H2,3,4)(H2,5,6,7)
• InChIKey: AKVIWWJLBFWFLM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(N)CP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C(C(=O)N)P(=O)(O)O
  CACTVS 3.341: NC(=O)C[P](O)(O)=O
• Formula: C2 H6 N O4 P
• Name: PHOSPHONOACETAMIDE
• PDB chain: 1tu0 Chain A Residue 1311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1tu0 Monitoring the Transition from the T to the R State in E.coli Aspartate Transcarbamoylase by X-ray Crystallography: Crystal Structures of the E50A Mutant Enzyme in Four Distinct Allosteric States.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): S52 T53 R54 T55 R105 H134 Q137
• Binding residue (residue number reindexed from 1): S52 T53 R54 T55 R105 H134 Q137
• Annotation score: 1

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

External links

• PDB: RCSB:1tu0, PDBe:1tu0, PDBj:1tu0
• PDBsum: 1tu0
• PubMed: 15288791
• UniProt: P0A786|PYRB_ECOLI Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)