Structure of PDB 6raf Chain B Binding Site BS01

Receptor Information
>6raf 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 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 chain6raf 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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PDB6raf Conformation space of a heterodimeric ABC exporter under turnover conditions.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		H111 L353 G374 G376 K377 S378 L379
Binding residue
(residue number reindexed from 1)		H107 L349 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:6raf, PDBe:6raf, PDBj:6raf
PDBsum6raf
PubMed31316210
UniProtQ72J04

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