Structure of PDB 8gw0 Chain A Binding Site BS01

Receptor Information

>8gw0 Chain A (length=362) Species: 9606 (Homo sapiens)

KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPP
IIDAPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYL
NETFSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRS
VHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGE
VRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLET
MLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWT
IPSHMPFSKAHWTPFEGQKVKGTVRRVVLRGEVAYIDGQVLVPPGYGQDV
RKWPQGAVPQLP

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 8gw0 Chain A Residue 1902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gw0 Complexed Crystal Structure of the Dihydroorotase Domain of Human CAD Protein with the Anticancer Drug 5-Fluorouracil.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): H1471 H1473 K1556 D1686
• Binding residue (residue number reindexed from 1): H12 H14 K97 D227
• Annotation score: 1

Enzymatic activity

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

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
• GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides

External links

• PDB: RCSB:8gw0, PDBe:8gw0, PDBj:8gw0
• PDBsum: 8gw0
• PubMed: 36671534
• UniProt: P27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)