Structure of PDB 7p05 Chain A Binding Site BS02

Receptor Information

>7p05 Chain A (length=1353) Species: 559292 (Saccharomyces cerevisiae S288C)

NYNGFDEHTEARIQKLARTLTAQSMQDPKLDPNSENFSSAAWVKNMAHLS
AADPDFYKPYSLGCAWKNLSASGASADVAYQSTVVNIPYKILKSGLRKFQ
TNTFQILKPMDGCLNPGELLVVLGRPGSGCTTLLKSISSNTHGFDLGADT
KISYSGYSGDDIKKHFRGEVVYNAEADVHLPHLTVFETLVTVARLKTPQN
RIKGVDRESYANHLAEVAMATYGLSHTRNTKVGNDIVRGVSGGERKRVSI
AEVSICGSKFQCWDNATRGLDSATALEFIRALKTQADISNTSATVAIYQC
SQDAYDLFNKVCVLDDGYQIYYGPADKAKKYFEDMGYVCPSRQTTADFLT
SVTSPSERTLNKDMLKKGIHIPQTPKEMNDYWVKSPNYKELMKEVDQRLL
NPYTVSYMMQVKYLLIRNMWRLRNNIGFTLFMILGNCSMALILGSMFFKI
MKKGDTSTFYFRGSAMFFAILFNAFSSLLEIFSLYEARPITEKHRTYSLY
HPSADAFASVLSEIPSKLIIAVCFNIIFYFLVDFRRNGGVFFFYLLINIV
AVFSMSHLFRCVGSLTKTLSEAMVPASMLLLALSMYTGFAIPKKKILRWS
KWIWYINPLAYLFESLLINEFHGIKFPCAEYVPRGPAYANISSTESVCTV
VGAVPGQDYVLGDDFIRGTYQYYHKDKWRGFGIGMAYVVFFFFVYLFLCE
YNEGAKQKGEILVFPRSIVKRMGLSKSEAIFHWRNLCYEVQIKAETRRIL
NNVDGWVKPGTLTALMGASGAGKTTLLDCLAERVTMGVITGDILVNGIPR
DKSFPRSIGYCQQQDLHLKTATVRESLRFSAYLRQPAEVSIEEKNRYVEE
VIKILEMEKYADAVVGVAGEGLNVEQRKRLTIGVELTAKPKLLVFLDEPT
SGLDSQTAWSICQLMKKLANHGQAILCTIHQPSAILMQEFDRLLFMQRGG
KTVYFGDLGEGCKTMIDYFESHGAHKCPADANPAEWMLEVVGAAPGSHAN
QDYYEVWRNSEEYRAVQSELDWMERELPHEFSQSIIYQTKLVSIRLFQQY
WRSPDYLWSKFILTIFNQLFIGFTFFKAGTSLQGLQNQMLAVFMFTVIFN
PILQQYLPSFVQQRDLYEARERPSRTFSWISFIFAQIFVEVPWNILAGTI
AYFIYYYPIGFYSNASAAGQLHERGALFWLFSCAFYVYVGSMGLLVISFN
QVAESAANLASLLFTMSLSFCGVMTTPSAMPRFWIFMYRVSPLTYFIQAL
LAVGVANVDVKCADYELLEFTPPSGMTCGQYMEPYLQLAKTGYLTDENAT
DTCSFCQISTTNDYLANVNSFYSERWRNYGIFICYIAFNYIAGVFFYWLA
RVP

Ligand information

• Ligand ID: ADP
• InChI: InChI=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
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 7p05 Chain A Residue 1602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p05 Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5.
• Resolution: 3.13 Å
• Binding residue (original residue number in PDB): R885 I887 G908 G910 K911 T912 T913 M924
• Binding residue (residue number reindexed from 1): R747 I749 G770 G772 K773 T774 T775 M786
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0008559 ABC-type xenobiotic transporter activity
• GO:0016887 ATP hydrolysis activity
• GO:0042626 ATPase-coupled transmembrane transporter activity
• GO:0042802 identical protein binding
• GO:0140359 ABC-type transporter activity

Biological Process

• GO:0009410 response to xenobiotic stimulus
• GO:0030003 intracellular monoatomic cation homeostasis
• GO:0046677 response to antibiotic
• GO:0046898 response to cycloheximide
• GO:0055085 transmembrane transport
• GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane

Cellular Component

• GO:0005739 mitochondrion
• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0071944 cell periphery

External links

• PDB: RCSB:7p05, PDBe:7p05, PDBj:7p05
• PDBsum: 7p05
• PubMed: 34489436
• UniProt: P33302|PDR5_YEAST Pleiotropic ABC efflux transporter of multiple drugs (Gene Name=PDR5)