Structure of PDB 5kq8 Chain A Binding Site BS01

Receptor Information
>5kq8 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGS
TGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDKNQTVLCAT
GGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFA
NASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLG
GGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLP
GWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKI
NRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALL
GLPNF
Ligand information
Ligand IDAN2
InChIInChI=1S/C10H16N6O9P2/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyFQMDCEJHLOLKLI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)N
ACDLabs 10.04O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(N)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH](O)[CH]3O
FormulaC10 H16 N6 O9 P2
NameAMP PHOSPHORAMIDATE
ChEMBLCHEMBL574810
DrugBank
ZINC
PDB chain5kq8 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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PDB5kq8 Allosteric Regulation of Mammalian Pantothenate Kinase.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		G19 G20 T21 L22 K24 G191 S192 G215 G216 F231 N322 F323 R325
Binding residue
(residue number reindexed from 1)		G9 G10 T11 L12 K14 G177 S178 G201 G202 F217 N308 F309 R311
Annotation score4
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:5kq8, PDBe:5kq8, PDBj:5kq8
PDBsum5kq8
PubMed27555321
UniProtQ9H999|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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