Structure of PDB 2r9j Chain A Binding Site BS03

Receptor Information
>2r9j 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 IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain2r9j Chain A Residue 692 [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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PDB2r9j Ligand recognition in C-lobe: The crystal structure of the complex of lactoferrin C-lobe with nicotinamide at 2.5 A resolution
Resolution2.55 Å
Binding residue
(original residue number in PDB)		P655 E659 Y660
Binding residue
(residue number reindexed from 1)		P314 E318 Y319
Annotation score4
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:2r9j, PDBe:2r9j, PDBj:2r9j
PDBsum2r9j
PubMed
UniProtP24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)

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