Structure of PDB 7ueq Chain A Binding Site BS02

Receptor Information
>7ueq Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGS
TGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGG
AYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANAS
EPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGT
FLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWA
VASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRV
VFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLP
NF
Ligand information
Ligand IDN06
InChIInChI=1S/C18H22ClN5O/c1-22(2)15-5-3-14(4-6-15)13-18(25)24-11-9-23(10-12-24)17-8-7-16(19)20-21-17/h3-8H,9-13H2,1-2H3
InChIKeyPUKLCDKNRBGLKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Cc1ccc(cc1)N(C)C)N1CCN(CC1)c1ccc(Cl)nn1
CACTVS 3.385CN(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
FormulaC18 H22 Cl N5 O
Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7ueq Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ueq Discovery of hPANK Activators with Improved Pharmacological Properties
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R207 G210
Binding residue
(residue number reindexed from 1)		R190 G193
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0019842 vitamin binding
GO:0042803 protein homodimerization activity
GO:1905502 acetyl-CoA binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ueq, PDBe:7ueq, PDBj:7ueq
PDBsum7ueq
PubMed
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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