Structure of PDB 3rf4 Chain B Binding Site BS01

Receptor Information
>3rf4 Chain B (length=116) Species: 53326 (Ancylostoma ceylanicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHG
ASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFD
LQPIHVGFNGTTVAAA
Ligand information
Ligand IDFUN
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
OpenEye OEToolkits 1.7.0c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
CACTVS 3.370N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl
FormulaC12 H11 Cl N2 O5 S
Name5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID;
Furosemide
ChEMBLCHEMBL35
DrugBankDB00695
ZINCZINC000000035804
PDB chain3rf4 Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rf4 Drug Repositioning and Pharmacophore Identification in the Discovery of Hookworm MIF Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P1 M2 K32 R36 I64 V106 F108
Binding residue
(residue number reindexed from 1)		P1 M2 K32 R36 I64 V106 F108
Annotation score1
Binding affinityMOAD: Ki=0.56uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
GO:0005126 cytokine receptor binding
GO:0046872 metal ion binding
GO:0050178 phenylpyruvate tautomerase activity
Biological Process
GO:0007165 signal transduction
Cellular Component
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:3rf4, PDBe:3rf4, PDBj:3rf4
PDBsum3rf4
PubMed21944748
UniProtA4GRE3

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