Structure of PDB 7nb2 Chain AAA Binding Site BS01

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 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 AAA Residue 503 [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]
PDB7nb2 Identification of unprecedented ATP-competitive choline kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)
L144 P194 E206 F208 I209 S211 R213
Binding residue
(residue number reindexed from 1)
L58 P84 E96 F98 I99 S101 R103
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)

[Back to BioLiP]