Structure of PDB 7nb2 Chain AAA Binding Site BS02

Receptor Information
>7nb2 Chain AAA (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDT
TATPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIP
SRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEV
LRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEG
NILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYP
FFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVN
RFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain7nb2 Chain AAA Residue 504 [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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PDB7nb2 Identification of unprecedented ATP-competitive choline kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E309 E349 Y352
Binding residue
(residue number reindexed from 1)		E199 E239 Y242
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:7nb2, PDBe:7nb2, PDBj:7nb2
PDBsum7nb2
PubMed34416377
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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