Structure of PDB 7ue6 Chain A Binding Site BS01

Receptor Information
>7ue6 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 IDNDK
InChIInChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3
InChIKeyKVGVKTZXYYUWKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F
OpenEye OEToolkits 2.0.7CC(C)c1c(cc(cn1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F
FormulaC19 H21 F N6 O
Name6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7ue6 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ue6 Discovery of hPANK Activators with Improved Pharmacological Properties
Resolution1.74 Å
Binding residue
(original residue number in PDB)		R207 G210 T211
Binding residue
(residue number reindexed from 1)		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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ue6, PDBe:7ue6, PDBj:7ue6
PDBsum7ue6
PubMed
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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