Structure of PDB 6raj Chain B Binding Site BS02

Receptor Information
>6raj Chain B (length=573) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSAAPLLRRLWPYVGRYRWRYLWAVLAGLVSIFFFVLTPYFLRLAVDAVQ
AGRGFGVYALAIVASAALSGLLSYAMRRLAVVASRQVEYDLRRDLLHHLL
TLDRDFYHKHRVGDLMNRLNTDLSAVREMVGPGILMGSRLSFLVLLAFLS
MYAVNARLAFYLTLILPGIFLAMRFLLRLIDRRYREAQEVFDRISTLAQE
AFSGIRVVKGYALERRMVAWFQDLNRLYVEKSLALARVEGPLHALLGFLM
GFAFLTVLWAGGAMVVRGELSVGELVQFNAYLAQLTWPILGLGWVMALYQ
RGLTSLRRLFELLDEKPAIRDEDPLPLALEDLSGEVRFEGVGLKRDGRWL
LRGLTLTIPEGMTLGITGRTGSGKSLLAALVPRLLDPSEGRVYVGGHEAR
RIPLAVLRKAVGVAPQEPFLFSETILENIAFGLDEVDRERVEWAARLAGI
HEEILAFPKGYETVLGERGITLSGGQRQRVALARALAKRPKILILDDALS
AVDAETEARILQGLKTVLGKQTTLLISHRTAALRHADWIIVLDGGRIVEE
GTHESLLQAGGLYAEMDRLQKEV
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 chain6raj Chain A Residue 702 [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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PDB6raj Conformation space of a heterodimeric ABC exporter under turnover conditions.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		H111 R351 T373 G376 K377 S378 L379 Q419 H531
Binding residue
(residue number reindexed from 1)		H108 R348 T370 G373 K374 S375 L376 Q416 H528
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:6raj, PDBe:6raj, PDBj:6raj
PDBsum6raj
PubMed31316210
UniProtQ72J04

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