Structure of PDB 6uy0 Chain A Binding Site BS01

Receptor Information

>6uy0 Chain A (length=1210) Species: 9913 (Bos taurus)

NDPNPCPESSASFLSRITFWWITGMMVQGYRQPLESTDLWSLNKEDTSEQ
VVPVLVKNWKKECAKSPSLFKVLYKTFGPYFLMSFLFKAVHDLMMFAGPE
ILKLLINFVNDKKAPEWQGYFYTALLFISACLQTLVLHQYFHICFVSGMR
IKTAVIGAVYRKALVITNAARKSSTVGEIVNLMSVDAQRFMDLATYINMI
WSAPLQVILALYLLWLNLGPSVLAGVAVMVLMVPLNAVMAMKTKTYQVAH
MKSKDNRIKLMNEILNGIKVLKLYAWELAFKDKVLAIRQEELKVLKKSAY
LAAVGTFTWVCTPFLVALSTFAVYVTVDENNILDAQKAFVSLALFNILRF
PLNILPMVISSIVQASVSLKRLRVFLSHEDLDPDSIQRRPITNSITVKNA
TFTWARNDPPTLHGITFSVPEGSLVAVVGQVGCGKSSLLSALLAEMDKVE
GHVTVKGSVAYVPQQAWIQNISLRENILFGRQLQERYYKAVVEACALLPD
LEILPSGDRTEIGEKGVNLSGGQKQRVSLARAVYCDSDVYLLDDPLSAVD
AHVGKHIFENVIGPKGLLKNKTRLLVTHAISYLPQMDVIIVMSGGKISEM
GSYQELLARDGAFAEFLRTYAETWKLVEADKAQTGQVKLSVYWDYMKAIG
LFISFLSIFLFLCNHVASLVSNYWLSLWTDDPIVNGTQEHTQVRLSVYGA
LGISQGITVFGYSMAVSIGGIFASRRLHLDLLHNVLRSPISFFERTPSGN
LVNRFSKELDTVDSMIPQVIKMFMGSLFNVIGACIIILLATPMAAVIIPP
LGLIYFFVQRFYVASSRQLKRLESVSRSPVYSHFNETLLGVSVIRAFEEQ
ERFIRQSDLKVDENQKAYYPSIVANRWLAVRLECVGNCIVLFASLFAVIS
RHSLSAGLVGLSVSYSLQVTTYLNWLVRMSSEMETNIVAVERLKEYSETE
KEAPWQIQDMAPPKDWPQVGRVEFRDYGLRYREDLDLVLKHINVTIDGGE
KVGIVGRTGAGKSSLTLGLFRIKESAEGEIIIDDINIAKIGLHDLRFKIT
IIPQDPVLFSGSLRMNLDPFSQYSDEEVWTSLELAHLKGFVSALPDKLNH
ECAEGGENLSVGQRQLVCLARALLRKTKILVLDEATAAVDLETDDLIQST
IRTQFDDCTVLTIAHRLNTIMDYTRVIVLDKGEIQEWGSPSDLLQQRGLF
YSMAKDSGLV

Ligand information

• Ligand ID: ATP
• InChI: InChI=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
• InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: Nc1ncnc2n(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
• Formula: C10 H16 N5 O13 P3
• Name: ADENOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL14249
• DrugBank: DB00171
• ZINC: ZINC000004261765
• PDB chain: 6uy0 Chain A Residue 1601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uy0 Characterization of the kinetic cycle of an ABC transporter by single-molecule and cryo-EM analyses.
• Resolution: 3.23 Å
• Binding residue (original residue number in PDB): W653 G681 G683 K684 S685 S686 Q713 E1427 N1428 S1430 G1432 Q1433
• Binding residue (residue number reindexed from 1): W404 G432 G434 K435 S436 S437 Q464 E1107 N1108 S1110 G1112 Q1113
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 7.6.2.2: ABC-type xenobiotic transporter.
  7.6.2.3: ABC-type glutathione-S-conjugate transporter.

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0008559 ABC-type xenobiotic transporter activity
• GO:0015431 ABC-type glutathione S-conjugate transporter activity
• GO:0016787 hydrolase activity
• GO:0016887 ATP hydrolysis activity
• GO:0022857 transmembrane transporter activity
• GO:0034634 glutathione transmembrane transporter activity
• GO:0042910 xenobiotic transmembrane transporter activity
• GO:0140359 ABC-type transporter activity

Biological Process

• GO:0006869 lipid transport
• GO:0009410 response to xenobiotic stimulus
• GO:0034775 glutathione transmembrane transport
• GO:0042908 xenobiotic transport
• GO:0050729 positive regulation of inflammatory response
• GO:0055085 transmembrane transport
• GO:0070729 cyclic nucleotide transport
• GO:0071716 leukotriene transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0016323 basolateral plasma membrane

External links

• PDB: RCSB:6uy0, PDBe:6uy0, PDBj:6uy0
• PDBsum: 6uy0
• PubMed: 32458799
• UniProt: Q8HXQ5|MRP1_BOVIN Multidrug resistance-associated protein 1 (Gene Name=ABCC1)