Structure of PDB 3e9x Chain A Binding Site BS01

Receptor Information
>3e9x 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 IDNIM
InChIInChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyHYWYRSMBCFDLJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C
FormulaC13 H12 N2 O5 S
Name4-NITRO-2-PHENOXYMETHANESULFONANILIDE;
NIMESULIDE
ChEMBLCHEMBL56367
DrugBankDB04743
ZINCZINC000004617749
PDB chain3e9x Chain A Residue 1 [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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PDB3e9x Crystal Structure of the Complex of C-lobe of Lactoferrin with Nimesulide at 2.7 A Resolution
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E659 G662 T663 E664
Binding residue
(residue number reindexed from 1)		E318 G321 T322 E323
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:3e9x, PDBe:3e9x, PDBj:3e9x
PDBsum3e9x
PubMed
UniProtP24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)

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