Structure of PDB 4g8h Chain A Binding Site BS03

Receptor Information
>4g8h 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 IDLCF
InChIInChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKeyUAWXGRJVZSAUSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)Cn2c(CC(O)=O)c(c3ccc(Cl)cc3)c(c4ccccc4)c2C1
OpenEye OEToolkits 1.5.0CC1(Cc2c(c(c(n2C1)CC(=O)O)c3ccc(cc3)Cl)c4ccccc4)C
ACDLabs 10.04Clc4ccc(c1c(n3c(c1c2ccccc2)CC(C)(C3)C)CC(=O)O)cc4
FormulaC23 H22 Cl N O2
Name[6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1H-PYRROLIZIN-5-YL]ACETIC ACID;
LICOFELONE
ChEMBLCHEMBL300982
DrugBankDB04725
ZINCZINC000003805769
PDB chain4g8h Chain A Residue 711 [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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PDB4g8h Crystal structure of C-lobe of bovine lactoferrin complexed with licofelone at 1.88 A resolution
Resolution1.88 Å
Binding residue
(original residue number in PDB)		T430 E431 G432 V591 Y660
Binding residue
(residue number reindexed from 1)		T89 E90 G91 V250 Y319
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:4g8h, PDBe:4g8h, PDBj:4g8h
PDBsum4g8h
PubMed
UniProtP24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)

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