Structure of PDB 4p7s Chain B Binding Site BS02

Receptor Information
>4p7s Chain B (length=100) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PCCEVITNVNLPDDNVQSTLSQIENAISDVKPLGYIMSNYDYQKNLRFGG
SNEAYCFVRITSINNSALADQITKLLVSNLNVKSRRIYVEFRDCNFAFGS
Ligand information
Ligand ID2OK
InChIInChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3
InChIKeyWAAJEIGWGSZNPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)Oc2cc(nc(c2)c3ccc(cc3)OC)C)OC
CACTVS 3.385COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2
ACDLabs 12.01O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3ccc(OC)cc3
FormulaC21 H21 N O3
Name4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
ChEMBLCHEMBL2178862
DrugBank
ZINCZINC000095572133
PDB chain4p7s Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p7s Crystallographic and Receptor Binding Characterization of Plasmodium falciparum Macrophage Migration Inhibitory Factor Complexed to Two Potent Inhibitors.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		F50 Y57
Binding residue
(residue number reindexed from 1)		F48 Y55
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,Ki=38nM
Enzymatic activity
Enzyme Commision number 5.3.2.1: phenylpyruvate tautomerase.
5.3.3.12: L-dopachrome isomerase.
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
GO:0050178 phenylpyruvate tautomerase activity
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4p7s, PDBe:4p7s, PDBj:4p7s
PDBsum4p7s
PubMed25268646
UniProtQ6Q3H7

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