Structure of PDB 4n7b Chain A Binding Site BS01

Receptor Information
>4n7b Chain A (length=318) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNKILYLINPRGFCKGVSRAIETVEECLKLFKPPIYVKHKIVHNDIVCKK
LEKEGAIFIEDLNDVPDGHILIYSAHGISPQIREIAKKKKLIEIDATCPL
VNKVHVYVQMKAKENYDIILIGYKNHVEVIGTYNEAPHCTHIVENVNDVD
KLNFPLNKKLFYVTQTTLSMDDCALIVQKLKNKFPHIETIPSGSICYATT
NRQTALNKICTKCDLTIVVGSSSSSNAKKLVYSSQIRNVPAVLLNTVHDL
DQQILKNVNKIALTSAASTPEQETQKFVNLLTNPPFNYTLQNFDGAHENV
PKWKLPKNFLHMIKEREK
Ligand information
Ligand IDF3S
InChIInChI=1S/3Fe.4S
InChIKeyFCXHZBQOKRZXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]2S[Fe]1S2
OpenEye OEToolkits 2.0.7S1[Fe]2S[Fe]3[S]2[Fe]1S3
FormulaFe3 S4
NameFE3-S4 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4n7b 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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PDB4n7b Structure of the (E)-4-hydroxy-3-methyl-but-2-enyl-diphosphate reductase from Plasmodium falciparum.
Resolution2.198 Å
Binding residue
(original residue number in PDB)		C14 G16 C98 T166 C196
Binding residue
(residue number reindexed from 1)		C14 G16 C98 T166 C196
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.7.4: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0051745 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0010322 regulation of isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0050992 dimethylallyl diphosphate biosynthetic process
Cellular Component
GO:0020011 apicoplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4n7b, PDBe:4n7b, PDBj:4n7b
PDBsum4n7b
PubMed24188825
UniProtQ8I295|ISPH_PLAF7 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, apicoplast (Gene Name=LytB)

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