Structure of PDB 6jks Chain B Binding Site BS02

Receptor Information
>6jks Chain B (length=306) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLELPPVASLKGKSITSAEQFSRADIYALIHLASAMQRKIDAGEVLNLL
QGRIMTPLFFEDSSRTFSSFCAAMIRLGGSVVNFKVEASSINKGETLADT
IRTLDSYSDVLVMRHPRQDAIEEALSVAQHPILNAGNGAGEHPTQALLDT
LTIHSELGSVDGITIALIGDLKMGRTVHSLLKLLVRNFSIKCVFLVAPDA
LQMPQDVLEPLQHEIATKGVIIHRTHALTDEVMQKSDVLYTTRLQADITI
DAARMRLAKEKMIVMHPLPRNDELSTTVDADPRAAYFRQMRYGMFMRMAI
LWSVLA
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain6jks Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jks Crystallographic snapshots of Trypanosoma cruzi aspartate transcarbamoylase revealed an ordered Bi-Bi reaction mechanism
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R113 R174 T175 L288
Binding residue
(residue number reindexed from 1)		R114 R175 T176 L268
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R113 H141 Q144 T241 P287 G313
Catalytic site (residue number reindexed from 1) R114 H142 Q145 T242 P267 G293
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:6jks, PDBe:6jks, PDBj:6jks
PDBsum6jks
PubMed
UniProtQ4D3W3

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