Structure of PDB 6pnz Chain A Binding Site BS01

Receptor Information
>6pnz Chain A (length=293) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNHLLSMEHLSTDQIYKLIQKASQFKSGERQLPNFEGKYVANLFFENSTR
TKCSFEMAELKLGLKTISFETSTSSVSKGESLYDTCKTLESIGCDLLVIR
HPFNNYYEKLANINIPIANAGDGSGQHPTQSLLDLMTIYEEYGYFEGLNV
LICGDIKNSRVARSNYHSLKALGANVMFNSPNAWIDDSLEAPYVNIDDVI
ETVDIVMLLRIQHERHGLAEETRFAADDYHQKHGLNEVRYNKLQEHAIVM
HPAPVNRGVEIQSDLVEASKSRIFKQMENGVYLRMAVIDELLK
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 chain6pnz Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pnz The structure of the Aspartate Transcarbamoylase trimer from Staphylococcus aureus complexed with PALA at 2.27 Resolution.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		S48 T49 R50 T51 R100 H127 R160 R210 Q212 A253
Binding residue
(residue number reindexed from 1)		S48 T49 R50 T51 R100 H127 R160 R210 Q212 A253
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6pnz, PDBe:6pnz, PDBj:6pnz
PDBsum6pnz
PubMed
UniProtQ5HGN2|PYRB_STAAC Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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