Structure of PDB 1mo8 Chain A Binding Site BS01

Receptor Information
>1mo8 Chain A (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNPMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWFALSRIAGLCNRAV
FQANQENLPILKRAVAGDASESALLKCIEVCCGSVMEMREKYTKIVEIPF
NSTNKYQLSIHKNPNASEPKHLLVMKGAPERILDRCSSILLHGKEQPLDE
ELKDAFQNAYLELGGLGERVLGFCHLLLPDEQFPEGFQFDTDEVNFPVDN
LCFVGLISMIDPP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1mo8 Chain A Residue 900 [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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PDB1mo8 ATP-induced conformational changes of the nucleotide-binding domain of Na,K-ATPase
ResolutionN/A
Binding residue
(original residue number in PDB)		F482 K487 K508 G509 A510 E550
Binding residue
(residue number reindexed from 1)		F100 K105 K126 G127 A128 E168
Annotation score5
Enzymatic activity
Enzyme Commision number 7.2.2.13: Na(+)/K(+)-exchanging ATPase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:1mo8, PDBe:1mo8, PDBj:1mo8
PDBsum1mo8
PubMed12730684
UniProtP06685|AT1A1_RAT Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=Atp1a1)

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