Structure of PDB 3tod Chain A Binding Site BS04

Receptor Information
>3tod Chain A (length=335) 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
NDNTECLAKLGGRPTYEEYLGTEYVTAIANLKKCS
Ligand information
Ligand IDXXB
InChIInChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyGPCNIDIHJOJQFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCn1nccc1C(O)=O
ACDLabs 12.01O=C(O)c1ccnn1CCCC
OpenEye OEToolkits 1.7.2CCCCn1c(ccn1)C(=O)O
FormulaC8 H12 N2 O2
Name1-butyl-1H-pyrazole-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000012357785
PDB chain3tod Chain A Residue 777 [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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PDB3tod Crystal Structure of C-lobe of Bovine lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-carboxylic acid at 1.38 A Resolution
Resolution1.38 Å
Binding residue
(original residue number in PDB)		E431 G432 P593 Y660 G662
Binding residue
(residue number reindexed from 1)		E90 G91 P252 Y319 G321
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:3tod, PDBe:3tod, PDBj:3tod
PDBsum3tod
PubMed
UniProtP24627|TRFL_BOVIN Lactotransferrin (Gene Name=LTF)

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