Structure of PDB 3rf5 Chain A Binding Site BS01

Receptor Information
>3rf5 Chain A (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 IDFUZ
InChIInChI=1S/C12H11NO3/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)
InChIKeyCKOPWCOBXHDAOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)c1ccccc1NCc2occc2
ACDLabs 11.02O=C(O)c2c(NCc1occc1)cccc2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)NCc2ccco2
FormulaC12 H11 N O3
Name2-[(furan-2-ylmethyl)amino]benzoic acid
ChEMBLCHEMBL1492146
DrugBank
ZINCZINC000000113222
PDB chain3rf5 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rf5 Drug Repositioning and Pharmacophore Identification in the Discovery of Hookworm MIF Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P1 M2 K32 R36 I64 V106 F108 V113
Binding residue
(residue number reindexed from 1)		P1 M2 K32 R36 I64 V106 F108 V113
Annotation score1
Binding affinityMOAD: Ki=2.37uM
PDBbind-CN: -logKd/Ki=5.63,Ki=2.37uM
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:3rf5, PDBe:3rf5, PDBj:3rf5
PDBsum3rf5
PubMed21944748
UniProtA4GRE3

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