Structure of PDB 6uy0 Chain A Binding Site BS06

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: CLR
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  ACDLabs 10.04: OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  OpenEye OEToolkits 1.5.0: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  CACTVS 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C27 H46 O
• Name: CHOLESTEROL
• ChEMBL: CHEMBL112570
• DrugBank: DB04540
• ZINC: ZINC000003875383
• PDB chain: 6uy0 Chain A Residue 1607

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): K488 I603 I606
• Binding residue (residue number reindexed from 1): K244 I359 I362
• Annotation score: 1

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)