Structure of PDB 6ral Chain A Binding Site BS01

Receptor Information
>6ral Chain A (length=583) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRALFARILRYVWPYRLQVVLALLFLLVVTLAAAATPLFFKWAIDLALVP
TEPRPLAERFHLLLWISLGFLAVRAVHFAATYGETYLIQWVGQRVLFDLR
SDLFAKLMRLHPGFYDRNPVGRLMTRVTSDVDAINQFITGGLVGVIADLF
TLVGLLGFMLFLSPKLTLVVLLVAPVLLAVTTWVRLGMRSAYREMRLRLA
RVNAALQENLSGVETIQLFVKEREREEKFDRLNRDLFRAWVEIIRWFALF
FPVVGFLGDFAVASLVYYGGGEVVRGAVSLGLLVAFVDYTRQLFQPLQDL
SDKFNLFQGAMASAERIFGVLDTEEELKDPEDPTPIRGFRGEVEFRDVWL
AYTPKGVEPTEKDWVLKGVSFRVRPGEKVALVGATGAGKTSVVSLIARFY
DPQRGCVFLDGVDVRRYRQEELRRHVGIVLQEPFLFSGTVLDNLRLFDPS
VPPERVEEVARFLGAHEFILRLPKGYQTVLGERGAGLSTGEKQLLALVRA
LLASPDILLILDEATASVDSETEKRLQEALYKAMEGRTSLIIAHRLSTIR
HVDRILVFRKGRLVEEGSHEELLAKGGYYAALY
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 chain6ral Chain A Residue 701 [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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PDB6ral Conformation space of a heterodimeric ABC exporter under turnover conditions.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Y362 G396 G398 K399 T400 S401
Binding residue
(residue number reindexed from 1)		Y352 G386 G388 K389 T390 S391
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ral, PDBe:6ral, PDBj:6ral
PDBsum6ral
PubMed31316210
UniProtQ72J05

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