Structure of PDB 8pbn Chain A Binding Site BS01

Receptor Information
>8pbn Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPP
IIDAPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYL
NETFSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRS
VHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGE
VRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLET
MLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWT
IPSHMPFSKAHWTPFEGQKVKGTVRRVVLQGEVAYIDGQVLVPPGYGQDV
RKWPQGAVPQLP
Ligand information
Ligand IDFOT
InChIInChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
InChIKeySEHFUALWMUWDKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(=C(NC(=O)NC1=O)C(=O)O)F
ACDLabs 10.04O=C(O)C1=C(F)C(=O)NC(=O)N1
CACTVS 3.341OC(=O)C1=C(F)C(=O)NC(=O)N1
FormulaC5 H3 F N2 O4
Name5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
5-FLUOROOROTIC ACID
ChEMBLCHEMBL1232805
DrugBank
ZINCZINC000001663959
PDB chain8pbn Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pbn Beyond genetics: Deciphering the impact of missense variants in CAD deficiency.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		H1473 R1475 N1505 H1590 R1661 H1690 P1702 G1703
Binding residue
(residue number reindexed from 1)		H14 R16 N46 H131 R202 H231 P243 G244
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:8pbn, PDBe:8pbn, PDBj:8pbn
PDBsum8pbn
PubMed37540500
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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