Structure of PDB 7nb3 Chain AAA Binding Site BS01

Receptor Information
>7nb3 Chain AAA (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTA
TLGDEPRKVLLRLYGAAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFI
PSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKE
VLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQE
GNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKY
PFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEV
NRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
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 AAA 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 L144 R146 P194 F208 I209 S211 R213 I329 D330
Binding residue
(residue number reindexed from 1)		I32 R33 L60 R62 P85 F99 I100 S102 R104 I220 D221
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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