Structure of PDB 7nb2 Chain BBB Binding Site BS01

Receptor Information
>7nb2 Chain BBB (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPD
TTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRL
EQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEK
YLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHN
DCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYS
YEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEM
LLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKL
GV
Ligand information
Ligand IDU6E
InChIInChI=1S/C16H18ClN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)/t9-,10+
InChIKeyJIOZKGZDCQTDDN-AOOOYVTPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(Cl)nc34)n1
CACTVS 3.385Cc1csc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(Cl)nc34)n1
OpenEye OEToolkits 2.0.7Cc1csc(n1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl
FormulaC16 H18 Cl N7 O S
Name4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
ChEMBLCHEMBL5085127
DrugBank
ZINC
PDB chain7nb2 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

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PDB7nb2 Identification of unprecedented ATP-competitive choline kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I116 P194 F208 I209 S211 R213 I329
Binding residue
(residue number reindexed from 1)		I35 P89 F103 I104 S106 R108 I224
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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