Structure of PDB 5x9h Chain B Binding Site BS01

Receptor Information
>5x9h Chain B (length=426) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLEEIHPQDLLALWDELKGEHRYVVLTLLPKAKAAEVLSHLSPEEQAEY
LKTLPPWRLREILEELSLDDLADALQAVRKEDPAYFQRLKDLLDPRTRAE
VEALARYEEDEAGGLMTPEYVAVREGMTVEEVLRFLRRAAPDAETIYYIY
VVDEKGRLKGVLSLRDLIVADPRTRVAEIMNPKVVYVRTDTDQEEVARLM
ADYDFTVLPVVDEEGRLVGIVTVDDVLDVLEAEATEDIHKLGAVDVPDLV
YSEAGPVALWLARVRWLVILILTGMVTSSILQGFESVLEAVTALAFYVPV
LLGTGGNTGNQSATLIIRALATRDLDLRDWRRVFLKEMGVGLLLGLTLSF
LLVGKVYWDGHPLLLPVVGVSLVLIVFFANLVGAMLPFLLRRLGVDPALV
SNPLVATLSDVTGLLIYLSVARLLLE
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 chain5x9h Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5x9h ATP-dependent modulation of MgtE in Mg(2+) homeostasis
Resolution3.598 Å
Binding residue
(original residue number in PDB)		Y170 V183 S185 R187 D188 V206 V207 F227
Binding residue
(residue number reindexed from 1)		Y148 V161 S163 R165 D166 V184 V185 F205
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.76,Kd=172uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008324 monoatomic cation transmembrane transporter activity
GO:0015095 magnesium ion transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006812 monoatomic cation transport
GO:0015693 magnesium ion transport
GO:1903830 magnesium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5x9h, PDBe:5x9h, PDBj:5x9h
PDBsum5x9h
PubMed28747715
UniProtQ5SMG8|MGTE_THET8 Magnesium transporter MgtE (Gene Name=mgtE)

[Back to BioLiP]