Structure of PDB 7uet Chain A Binding Site BS01

Receptor Information
>7uet 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 IDMXW
InChIInChI=1S/C17H20ClN5O3S/c1-27(25,26)21-14-4-2-13(3-5-14)12-17(24)23-10-8-22(9-11-23)16-7-6-15(18)19-20-16/h2-7,21H,8-12H2,1H3
InChIKeyKYRURGWSFRSKIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
ACDLabs 12.01O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1
FormulaC17 H20 Cl N5 O3 S
NameN-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7uet Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uet Discovery of hPANK Activators with Improved Pharmacological Properties
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V194 R207 G210
Binding residue
(residue number reindexed from 1)		V177 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7uet, PDBe:7uet, PDBj:7uet
PDBsum7uet
PubMed
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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