Structure of PDB 6jkt Chain B Binding Site BS01

Receptor Information
>6jkt Chain B (length=310) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMLELPPVASLKGKSITSAEQFSRADIYALIHLASAMQRKIDAGEVLNL
LQGRIMTPLFFEDSSRTFSSFCAAMIRLGGSVVNFKVEASSINKGETLAD
TIRTLDSYSDVLVMRHPRQDAIEEALSVAQHPILNAGNGAGEHPTQALLD
TLTIHSELGSVDGITIALIGDLKMGRTVHSLLKLLVRNFSIKCVFLVAPD
ALQMPQDVLEPLQHEIATKGVIIHRTHALTDEVMQKSDVLYTTRLQKERF
DITIDAARMRLAKEKMIVMHPLPRNDELSTTVDADPRAAYFRQMRYGMFM
RMAILWSVLA
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 chain6jkt Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jkt Crystallographic snapshots of Trypanosoma cruzi aspartate transcarbamoylase revealed an ordered Bi-Bi reaction mechanism
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S89 K92
Binding residue
(residue number reindexed from 1)		S91 K94
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R113 H141 Q144 T241 P287 G313
Catalytic site (residue number reindexed from 1) R115 H143 Q146 T243 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: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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jkt, PDBe:6jkt, PDBj:6jkt
PDBsum6jkt
PubMed
UniProtO15636

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