Structure of PDB 6raj Chain A Binding Site BS01

Receptor Information
>6raj Chain A (length=588) Species: 262724 (Thermus thermophilus HB27) [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
HVDRILVFRKGRLVEEGSHEELLAKGGYYAALYRLQFQ
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)		D126 Y362 G396 G398 K399 T400 S401 Q441 H554
Binding residue
(residue number reindexed from 1)		D116 Y352 G386 G388 K389 T390 S391 Q431 H544
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: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:6raj, PDBe:6raj, PDBj:6raj
PDBsum6raj
PubMed31316210
UniProtQ72J05

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