Structure of PDB 6ys6 Chain B Binding Site BS01

Receptor Information
>6ys6 Chain B (length=312) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHMFELSDVIEGKQFDREMLSAIFDVAREMEKIEKSSSQSEILKGYLMAT
LFYEPSTRTRLSFESAMKRLGGEVLTTENAREFSSAAKGETLEDTIRTVE
GYSDIIVMRHFESGAARKAAATANIPVINAGDGPGEHPTQALLDVYTIQS
EIGKLDGISVALVGDLANGRTVRSLAYLLAKFKDVKIYFVSPEIVKMKDD
IKDYLTSSGVEWEESSDLMEVASKCDVVYQTRIQRERFGERLDLYEAARG
KFIVDKDLLGVMQKKAIIMHPLPRLDEITADVDADPRAAYFRQAKNGLFI
RMALLKLLLVGW
Ligand information
Ligand IDPAL
InChIInChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
InChIKeyZZKNRXZVGOYGJT-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)CC(=O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
FormulaC6 H10 N O8 P
NameN-(PHOSPHONACETYL)-L-ASPARTIC ACID
ChEMBLCHEMBL504802
DrugBankDB03459
ZINCZINC000001563934
PDB chain6ys6 Chain C Residue 401 [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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PDB6ys6 Mechanisms of feedback inhibition and sequential firing of active sites in plant aspartate transcarbamoylase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S163 K166
Binding residue
(residue number reindexed from 1)		S85 K88
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R187 H215 Q218 T309 P349 G375
Catalytic site (residue number reindexed from 1) R109 H137 Q140 T231 P271 G297
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:6ys6, PDBe:6ys6, PDBj:6ys6
PDBsum6ys6
PubMed33574254
UniProtP49077|PYRB_ARATH Aspartate carbamoyltransferase, chloroplastic (Gene Name=PYRB)

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