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BioLiP

Structure of PDB 7ueu Chain A Binding Site BS01

Receptor Information
>7ueu 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 IDYX5
InChIInChI=1S/C19H22N6O3S/c1-2-29(27,28)23-16-5-3-15(4-6-16)13-19(26)25-11-9-24(10-12-25)18-8-7-17(14-20)21-22-18/h3-8,23H,2,9-13H2,1H3
InChIKeyCQEJWUNDLXSYOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
ACDLabs 12.01O=C(Cc1ccc(NS(=O)(=O)CC)cc1)N1CCN(CC1)c1ccc(C#N)nn1
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
FormulaC19 H22 N6 O3 S
NameN-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7ueu Chain A Residue 401 [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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PDB7ueu Discovery of hPANK Activators with Improved Pharmacological Properties
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E138 V194 R207 G210 T211
Binding residue
(residue number reindexed from 1)		E121 V177 R190 G193 T194
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:7ueu, PDBe:7ueu, PDBj:7ueu
PDBsum7ueu
PubMed
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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