Structure of PDB 7nb3 Chain BBB Binding Site BS02

Receptor Information
>7nb3 Chain BBB (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLP
DTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGR
LEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTME
KYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCH
NDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDY
SYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEE
MLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRK
LGV
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 chain7nb3 Chain BBB Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7nb3 Identification of unprecedented ATP-competitive choline kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N311 D330
Binding residue
(residue number reindexed from 1)		N207 D226
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:7nb3, PDBe:7nb3, PDBj:7nb3
PDBsum7nb3
PubMed34416377
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

[Back to BioLiP]