Structure of PDB 7nb3 Chain BBB Binding Site BS01

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 IDU6H
InChIInChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)/t16-,18+
InChIKeyJLJXNSYNQKBEKE-MAEOIBBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)c5ccncc5
CACTVS 3.385COc1cccc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
CACTVS 3.385COc1cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
FormulaC24 H25 N7 O2
Name4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
ChEMBLCHEMBL5073844
DrugBank
ZINC
PDB chain7nb3 Chain BBB Residue 501 [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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PDB7nb3 Identification of unprecedented ATP-competitive choline kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I116 R117 R146 F208 I209 S211 R213 I329 D330
Binding residue
(residue number reindexed from 1)		I36 R37 R66 F104 I105 S107 R109 I225 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)

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