Structure of PDB 6ywj Chain B Binding Site BS01

Receptor Information
>6ywj Chain B (length=311) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMFELSDVIEGKQFDREMLSAIFDVAREMEKIEKSSSQSEILKGYLMATL
FYEPSTRTRLSFESAMKRLGGEVLTTENAREASSAAKGETLEDTIRTVEG
YSDIIVMRHFESGAARKAAATANIPVINAGDGPGEHPTQALLDVYTIQSE
IGKLDGISVALVGDLANGRTVRSLAYLLAKFKDVKIYFVSPEIVKMKDDI
KDYLTSSGVEWEESSDLMEVASKCDVVYQTRIQRERFGERLDLYEAARGK
FIVDKDLLGVMQKKAIIMHPLPRLDEITADVDADPRAAYFRQAKNGLFIR
MALLKLLLVGW
Ligand information
Ligand IDU5P
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyDJJCXFVJDGTHFX-XVFCMESISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214393
DrugBankDB03685
ZINCZINC000002123545
PDB chain6ywj Chain B Residue 402 [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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PDB6ywj Mechanisms of feedback inhibition and sequential firing of active sites in plant aspartate transcarbamoylase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R136 T137 R187 H215 R248 T249 R310 H348 P349 L350 P351
Binding residue
(residue number reindexed from 1)		R57 T58 R108 H136 R169 T170 R231 H269 P270 L271 P272
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R187 H215 Q218 T309 P349 G375
Catalytic site (residue number reindexed from 1) R108 H136 Q139 T230 P270 G296
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ywj, PDBe:6ywj, PDBj:6ywj
PDBsum6ywj
PubMed33574254
UniProtP49077|PYRB_ARATH Aspartate carbamoyltransferase, chloroplastic (Gene Name=PYRB)

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