Structure of PDB 8bpl Chain A Binding Site BS01

Receptor Information

>8bpl Chain A (length=316) Species: 209285 (Thermochaetoides thermophila)

SPLQEMLAAPSSFKKSHVLSVTQFTRADLHLLFQIAQEMRLGVQREGVLD
ILRGKVLCTLFYEPSTRTSASFDAAMQRLGGRTIPIQTSTSSVQKGETLQ
DTLRTLACYSDAIVLRHPDEKCVDVAKKYCPVPVINGGNGSKEHPTQAFL
DLFTIREELGTMQGLTITFVGDLLYGRPVHSLVYLLRHYQVKVQLVSPKA
LRLPPAVRQQLVDAGQLLCESEALTPEILGRTDVLYCTRVQKERFPSLAE
FEAVKDSYRIDYSTLKYAKPTTVVMHPLPRNEEVAEEVDFDQRAAYFRQM
CYGLYCRMALLALVMS

Ligand information

• Ligand ID: CP
• InChI: InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
• InChIKey: FFQKYPRQEYGKAF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: NC(=O)O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: C(=O)(N)OP(=O)(O)O
• Formula: C H4 N O5 P
• Name: PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
• ChEMBL: CHEMBL369105
• ZINC: ZINC000008383183
• PDB chain: 8bpl Chain A Residue 2401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bpl A Tailored Strategy to Crosslink the Aspartate Transcarbamoylase Domain of the Multienzymatic Protein CAD.
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): S2002 T2003 R2004 T2005 R2053 H2081 Q2084 L2215
• Binding residue (residue number reindexed from 1): S65 T66 R67 T68 R116 H144 Q147 L278
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.1.3.2: aspartate carbamoyltransferase.
  3.5.1.2: glutaminase.
  6.3.4.16: carbamoyl-phosphate synthase (ammonia).
  6.3.5.5: carbamoyl-phosphate synthase (glutamine-hydrolyzing).

Gene Ontology

Molecular Function

• GO:0004070 aspartate carbamoyltransferase activity
• GO:0016597 amino acid binding
• GO:0016743 carboxyl- or carbamoyltransferase activity

Biological Process

• GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
• GO:0006520 amino acid metabolic process

External links

• PDB: RCSB:8bpl, PDBe:8bpl, PDBj:8bpl
• PDBsum: 8bpl
• PubMed: 36677714
• UniProt: G0S583