Structure of PDB 4ned Chain A Binding Site BS03

Receptor Information
>4ned Chain A (length=341) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADA
LNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKK
ANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSC
APGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVA
FVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAV
APNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLF
NDNTECLAKLGGRPTYEEYLGTEYVTAIANLKKCSLEACAF
Ligand information
Ligand IDPFN
InChIInChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m1/s1
InChIKeyRDJGLLICXDHJDY-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C[CH](C(O)=O)c1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 1.6.1C[C@H](c1cccc(c1)Oc2ccccc2)C(=O)O
OpenEye OEToolkits 1.6.1CC(c1cccc(c1)Oc2ccccc2)C(=O)O
CACTVS 3.352C[C@@H](C(O)=O)c1cccc(Oc2ccccc2)c1
ACDLabs 10.04O=C(O)C(c2cc(Oc1ccccc1)ccc2)C
FormulaC15 H14 O3
NameFENOPROFEN;
(2R)-2-(3-PHENOXYPHENYL)PROPANOIC ACID
ChEMBLCHEMBL249244
DrugBank
ZINCZINC000000402909
PDB chain4ned Chain A Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ned Crystal STRUCTURE OF C-LOBE OF BOVINE LACTOFERRIN COMPLEXED WITH FENOPROFEN AT 2.1 ANGSTROM RESOLUTION
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D378 D462 S676 A685
Binding residue
(residue number reindexed from 1)		D37 D121 S335 A340
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:4ned, PDBe:4ned, PDBj:4ned
PDBsum4ned
PubMed
UniProtP24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)

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