Structure of PDB 3mjn Chain A Binding Site BS03

Receptor Information

>3mjn Chain A (length=341) Species: 9913 (Bos taurus)

YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADA
LNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKK
ANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSC
APGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVA
FVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAV
APNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLF
NDNTECLAKLGGRPTYEEYLGTEYVTAIANLKKCSLEACAF

Ligand information

• Ligand ID: RNP
• InChI: InChI=1S/C16H19NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-10,12,14,18H,11H2,1-2H3/b17-10-/t14-/m1/s1
• InChIKey: LLOTXRYLQVWOGC-AYCSXLNKSA-N
• SMILES:
  CACTVS 3.341: CC(C)N=C[CH](O)COc1cccc2ccccc12
  ACDLabs 10.04: N(=C\C(O)COc2cccc1ccccc12)\C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)N=CC(COc1cccc2c1cccc2)O
  CACTVS 3.341: CC(C)N=C[C@@H](O)COc1cccc2ccccc12
  OpenEye OEToolkits 1.5.0: CC(C)N=C[C@H](COc1cccc2c1cccc2)O
• Formula: C16 H19 N O2
• Name: (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
• ZINC: ZINC000033445765
• PDB chain: 3mjn Chain A Residue 691

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mjn Crystal Structure of the complex of C-lobe of lactoferrin with isopropylamino-3-(1-naphthyloxy)propan-2-ol at 2.38 A Resolution
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): T430 P593 G652 G653 P655 Y660
• Binding residue (residue number reindexed from 1): T89 P252 G311 G312 P314 Y319
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.21.-

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3mjn, PDBe:3mjn, PDBj:3mjn
• PDBsum: 3mjn
• UniProt: P24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)