Structure of PDB 6jkr Chain A Binding Site BS01

Receptor Information
>6jkr Chain A (length=322) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLELPPVASLKGKSITSAEQFSRADIYALIHLASAMQRKIDAGEVLNLL
QGRIMTPLFFEDSSRTFSSFCAAMIRLGGSVVNFKVEASSINKGETLADT
IRTLDSYSDVLVMRHPRQDAIEEALSVAQHPILNAGNGAGEHPTQALLDT
LTIHSELGSVDGITIALIGDLKMGRTVHSLLKLLVRNFSIKCVFLVAPDA
LQMPQDVLEPLQHEIATKGVIIHRTHALTDEVMQKSDVLYTTRLQKERFD
DAAALQSFAAKADITIDAARMRLAKEKMIVMHPLPRNDELSTTVDADPRA
AYFRQMRYGMFMRMAILWSVLA
Ligand information
Ligand IDCP
InChIInChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
InChIKeyFFQKYPRQEYGKAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(=O)(N)OP(=O)(O)O
FormulaC H4 N O5 P
NamePHOSPHORIC ACID MONO(FORMAMIDE)ESTER
ChEMBLCHEMBL369105
DrugBank
ZINCZINC000008383183
PDB chain6jkr 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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PDB6jkr Crystallographic snapshots of Trypanosoma cruzi aspartate transcarbamoylase revealed an ordered Bi-Bi reaction mechanism
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S62 S63 R64 T65 R113 H141 Q144 P287 L288
Binding residue
(residue number reindexed from 1)		S63 S64 R65 T66 R114 H142 Q145 P283 L284
Annotation score2
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 P283 G309
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:6jkr, PDBe:6jkr, PDBj:6jkr
PDBsum6jkr
PubMed
UniProtO15636

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