Structure of PDB 7nnl Chain B Binding Site BS02

Receptor Information
>7nnl Chain B (length=682) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRKQLALFEPTLVVQALKEAVKKLNPQAQWRNPVMFIVWIGSLLTTCIS
IAMASGAMPGNALFSAAISGWLWITVLFANFAEALAEGRSKAQANSLKGV
KKTAFARKLREPKYGAAADKVPADQLRKGDIVLVEAGDIIPCDGEVIEGG
ASVDESAITGESAPVIRESGGDFASVTGGTRILSDWLVIECSVNPGETFL
DRMIAMVEGAQRRKTPNEIALTILLIALTIVFLLATATLWPFSAWGGNAV
SVTVLVALLVCLIPTTIGGLLSAIGVAGMSRMLGANVIATSGRAVEAAGD
VDVLLLNKTGTITLGNRQASEFIPAQGVDEKTLADAAQLASLADETPEGR
SIVILAKQRFNLRERDVQSLHATFVPFTAQSRMSGINIDNRMIRKGSVDA
IRRHVEANGGHFPTDVDQKVDQVARQGATPLVVVEGSRVLGVIALKDIVK
GGIKERFAQLRKMGIKTVMITGDNRLTAAAIAAEAGVDDFLAEATPEAKL
ALIRQYQAEGRLVAMTGDGTNDAPALAQADVAVAMNSGTQAAKEAGNMVD
LDSNPTKLIEVVHIGKQMLMTRGSLTTFSIANDVAKYFAIIPAAFAATYP
QLNALNIMCLHSPDSAILSAVIFNALIIVFLIPLALKGVSYKPLTASAML
RRNLWIYGLGGLLVPFIGIKVIDLLLTVCGLV
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain7nnl Chain B Residue 702 [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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PDB7nnl Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		N307 T309 R317 E348 F377 S384 K395 S397 L431 G472 D473 G519
Binding residue
(residue number reindexed from 1)		N307 T309 R317 E348 F377 S384 K395 S397 L431 G472 D473 G519
Annotation score3
Enzymatic activity
Enzyme Commision number 7.2.2.6: P-type K(+) transporter.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005215 transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008556 P-type potassium transmembrane transporter activity
GO:0015662 P-type ion transporter activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0006813 potassium ion transport
GO:0071805 potassium ion transmembrane transport
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031004 potassium ion-transporting ATPase complex
GO:1903103 potassium:proton antiporter complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7nnl, PDBe:7nnl, PDBj:7nnl
PDBsum7nnl
PubMed34429416
UniProtP03960|KDPB_ECOLI Potassium-transporting ATPase ATP-binding subunit (Gene Name=kdpB)

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