Structure of PDB 6mi6 Chain C Binding Site BS01

Receptor Information
>6mi6 Chain C (length=184) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRMVPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEP
LLHLLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNVVIEVEDDGRG
IDKEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTKVSEVSGRGV
GMDVVKNVVESLNGSISIESEKDKGTKVTIRLPL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6mi6 Chain C Residue 602 [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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PDB6mi6 Nucleotide Spin Labeling for ESR Spectroscopy of ATP-Binding Proteins.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		H405 N409 A410 G414 I454 M507
Binding residue
(residue number reindexed from 1)		H53 N57 A58 G62 I101 M152
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N409
Catalytic site (residue number reindexed from 1) N57
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6mi6, PDBe:6mi6, PDBj:6mi6
PDBsum6mi6
PubMed30686862
UniProtQ56310|CHEA_THEMA Chemotaxis protein CheA (Gene Name=cheA)

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