Structure of PDB 6fba Chain A Binding Site BS01

Receptor Information
>6fba Chain A (length=321) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLEN
KVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAF
KILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFY
TIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVS
CKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRI
QKERYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVY
FTQAENGLYVRMALLYLIFSS
Ligand information
Ligand IDD48
InChIInChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
InChIKeyJRNGUTKWMSBIBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc2ccccc2cc1O
OpenEye OEToolkits 2.0.6c1ccc2cc(c(cc2c1)O)O
FormulaC10 H8 O2
Namenaphthalene-2,3-diol
ChEMBLCHEMBL205007
DrugBank
ZINCZINC000000388553
PDB chain6fba Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fba Identification of a non-competitive inhibitor of Plasmodium falciparum aspartate transcarbamoylase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E140 I148 L149
Binding residue
(residue number reindexed from 1)		E94 I102 L103
Annotation score1
Binding affinityMOAD: Kd=19.9uM
PDBbind-CN: -logKd/Ki=4.70,Kd=19.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) R109 T110 K138 R159 H187 Q190 T294 P333 G359
Catalytic site (residue number reindexed from 1) R63 T64 K92 R113 H141 Q144 T248 P281 G307
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:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fba, PDBe:6fba, PDBj:6fba
PDBsum6fba
PubMed29476738
UniProtO15804

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