Structure of PDB 4tr9 Chain D Binding Site BS02
Receptor Information
>4tr9 Chain D (length=347) Species:
36329
(Plasmodium falciparum 3D7) [
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EYMNAPKKLPADVAEELATTAQKLVQAGKGILAADESTQTIKKRFDNIKL
ENTIENRASYRDLLFGTKGLGKFISGAILFEETLFQKNEAGVPMVNLLHN
ENIIPGIKVDKGLVNIPCTDEEKSTQGLDGLAERCKEYYKAGARFAKWRT
VLVIDTAKGKPTDLSIHETAWGLARYASICQQNRLVPIVEPEILADGPHS
IEVCAVVTQKVLSCVFKALQENGVLLEGALLKPNMVTAGYECTAKTTTQD
VGFLTVRTLRRTVPPALPGVVFLSGGQSEEEASVNLNSINALGPHPWALT
FSYGRALQASVLNTWQGKKENVAKAREVLLQRAEANSLATYGKYKGG
Ligand information
Ligand ID
38D
InChI
InChI=1S/C14H10Cl2N2O3/c15-10-3-1-9(11(16)6-10)7-17-18-14(21)8-2-4-12(19)13(20)5-8/h1-7,19-20H,(H,18,21)/b17-7+
InChIKey
ISRFJSGSMHRMSJ-REZTVBANSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)O)O
OpenEye OEToolkits 1.9.2
c1cc(c(cc1C(=O)N/N=C/c2ccc(cc2Cl)Cl)O)O
CACTVS 3.385
Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl
CACTVS 3.385
Oc1ccc(cc1O)C(=O)NN=Cc2ccc(Cl)cc2Cl
ACDLabs 12.01
Clc2cc(Cl)ccc2/C=N/NC(=O)c1ccc(O)c(O)c1
Formula
C14 H10 Cl2 N2 O3
Name
N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide
ChEMBL
CHEMBL2094666
DrugBank
ZINC
ZINC000000095675
PDB chain
4tr9 Chain K Residue 701 [
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Receptor-Ligand Complex Structure
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PDB
4tr9
Inhibition by stabilization: targeting the Plasmodium falciparum aldolase-TRAP complex.
Resolution
2.111 Å
Binding residue
(original residue number in PDB)
D39 T44 K112 K151
Binding residue
(residue number reindexed from 1)
D35 T40 K108 K147
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D39 K151 E194 E196 K236 S306
Catalytic site (residue number reindexed from 1)
D35 K147 E190 E192 K232 S302
Enzyme Commision number
4.1.2.13
: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0003779
actin binding
GO:0004332
fructose-bisphosphate aldolase activity
GO:0016829
lyase activity
Biological Process
GO:0006096
glycolytic process
GO:0008154
actin polymerization or depolymerization
GO:0051289
protein homotetramerization
Cellular Component
GO:0005737
cytoplasm
GO:0016020
membrane
GO:0020002
host cell plasma membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4tr9
,
PDBe:4tr9
,
PDBj:4tr9
PDBsum
4tr9
PubMed
26289816
UniProt
Q7KQL9
|ALF_PLAF7 Fructose-bisphosphate aldolase (Gene Name=FBPA)
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