Structure of PDB 5x9g Chain B Binding Site BS01

Receptor Information
>5x9g Chain B (length=248) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAVSLQEALQEGDTRALREVLEEIHPQDLLALWDELKGEHRYVVLTLLPK
AKAAEVLSHLSPEEQAEYLKTLPPWRLREILEELSLDDLADALQAVRKED
PAYFQRLKDLLDPRTRAEVEALARYEEDEAGGLMTPEYVAVREGMTVEEV
LRFLRRAAPDAETIYYIYVVDEKGRLKGVLSLRDLIVADPRTRVAEIMNP
KVVYVRTDTDQEEVARLMADYDFTVLPVVDEEGRLVGIVTVDDVLDVL
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 chain5x9g Chain B Residue 301 [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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PDB5x9g ATP-dependent modulation of MgtE in Mg(2+) homeostasis
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y170 V183 S185 R187 D188 V206 V207 F227
Binding residue
(residue number reindexed from 1)		Y166 V179 S181 R183 D184 V202 V203 F223
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015095 magnesium ion transmembrane transporter activity
Biological Process
GO:0015693 magnesium ion transport
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5x9g, PDBe:5x9g, PDBj:5x9g
PDBsum5x9g
PubMed28747715
UniProtQ5SMG8|MGTE_THET8 Magnesium transporter MgtE (Gene Name=mgtE)

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