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Structure of PDB 4kp7 Chain B Binding Site BS02

Receptor Information
>4kp7 Chain B (length=402) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAR
EFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDK
IVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAK
IIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQN
LTMDELKNVTSENALMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEV
IVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLD
LAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLN
NKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIY
NK
Ligand information
Ligand ID1UQ
InChIInChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyIWQBQVIYTMIQRL-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O
OpenEye OEToolkits 1.7.6CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O
CACTVS 3.370CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
FormulaC10 H14 N O5 P S
Name[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
ChEMBLCHEMBL2431003
DrugBank
ZINCZINC000096284888
PDB chain4kp7 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kp7 IspC as Target for Antiinfective Drug Discovery: Synthesis, Enantiomeric Separation, and Structural Biology of Fosmidomycin Thia Isosters.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S232 E233 S269 S270 S306 N311 K312
Binding residue
(residue number reindexed from 1)		S156 E157 S193 S194 S224 N229 K230
Annotation score1
Binding affinityMOAD: ic50=9.4nM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4kp7, PDBe:4kp7, PDBj:4kp7
PDBsum4kp7
PubMed24032981
UniProtO96693|DXR_PLAFX 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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