Structure of PDB 6x4l Chain A Binding Site BS01

Receptor Information
>6x4l 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 IDUOS
InChIInChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
InChIKeyZABUHCOUTMKPGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3cnc(cn3)Cl
CACTVS 3.385CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1
FormulaC19 H23 Cl N4 O
Name1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
ChEMBLCHEMBL5094733
DrugBank
ZINC
PDB chain6x4l Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x4l LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Resolution2.0 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6x4l, PDBe:6x4l, PDBj:6x4l
PDBsum6x4l
PubMed34814071
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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