Structure of PDB 6ral Chain B Binding Site BS02

Receptor Information
>6ral Chain B (length=571) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAAPLLRRLWPYVGRYRWRYLWAVLAGLVSIFFFVLTPYFLRLAVDAVQA
GRGFGVYALAIVASAALSGLLSYAMRRLAVVASRQVEYDLRRDLLHHLLT
LDRDFYHKHRVGDLMNRLNTDLSAVREMVGPGILMGSRLSFLVLLAFLSM
YAVNARLAFYLTLILPGIFLAMRFLLRLIDRRYREAQEVFDRISTLAQEA
FSGIRVVKGYALERRMVAWFQDLNRLYVEKSLALARVEGPLHALLGFLMG
FAFLTVLWAGGAMVVRGELSVGELVQFNAYLAQLTWPILGLGWVMALYQR
GLTSLRRLFELLDEKPAIRDEDPLPLALEDLSGEVRFEGVGLKRDGRWLL
RGLTLTIPEGMTLGITGRTGSGKSLLAALVPRLLDPSEGRVYVGGHEARR
IPLAVLRKAVGVAPQEPFLFSETILENIAFGLDEVDRERVEWAARLAGIH
EEILAFPKGYETVLGERGITLSGGQRQRVALARALAKRPKILILDDALSA
VDAETEARILQGLKTVLGKQTTLLISHRTAALRHADWIIVLDGGRIVEEG
THESLLQAGGLYAEMDRLQKE
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 chain6ral Chain B Residue 601 [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)		R351 G374 G376 K377 S378 L379
Binding residue
(residue number reindexed from 1)		R347 G370 G372 K373 S374 L375
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:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
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
UniProtQ72J04

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