Structure of PDB 6raj Chain B Binding Site BS01

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 IDAOV
InChIInChI=1S/C10H15N5O10P2.3H2O.O.V/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);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeySWCHWRVRYDCWAN-AZGWGOJFSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)(O)O)O)O)N
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H17 N5 O14 P2 V
NameADP ORTHOVANADATE
ChEMBL
DrugBank
ZINC
PDB chain6raj 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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PDB6raj Conformation space of a heterodimeric ABC exporter under turnover conditions.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		T474 G478
Binding residue
(residue number reindexed from 1)		T471 G475
Annotation score4
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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