Structure of PDB 6bhu Chain A Binding Site BS06

Receptor Information

>6bhu Chain A (length=1328) Species: 9913 (Bos taurus)

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAANDPNPCPESSASFLSRITFWWITGMMVQGY
RQPLESTDLWSLNKEDTSEQVVPVLVKNWKKECAKSPSLFKVLYKTFGPY
FLMSFLFKAVHDLMMFAGPEILKLLINFVNDKKAPEWQGYFYTALLFISA
CLQTLVLHQYFHICFVSGMRIKTAVIGAVYRKALVITNAARKSSTVGEIV
NLMSVDAQRFMDLATYINMIWSAPLQVILALYLLWLNLGPSVLAGVAVMV
LMVPLNAVMAMKTKTYQVAHMKSKDNRIKLMNEILNGIKVLKLYAWELAF
KDKVLAIRQEELKVLKKSAYLAAVGTFTWVCTPFLVALSTFAVYVTVDEN
NILDAQKAFVSLALFNILRFPLNILPMVISSIVQASVSLKRLRVFLSHED
LDPDSIQRRPIKTNSITVKNATFTWARNDPPTLHGITFSVPEGSLVAVVG
QVGCGKSSLLSALLAEMDKVEGHVTVKGSVAYVPQQAWIQNISLRENILF
GRQLQERYYKAVVEACALLPDLEILPSGDRTEIGEKGVNLSGGQKQRVSL
ARAVYCDSDVYLLDDPLSAVDAHVGKHIFENVIGPKGLLKNKTRLLVTHA
ISYLPQMDVIIVMSGGKISEMGSYQELLARDGAFAEFLRETWKLVEADKA
QTGQVKLSVYWDYMKAIGLFISFLSIFLFLCNHVASLVSNYWLSLWTDDP
IVNGTQEHTQVRLSVYGALGISQGITVFGYSMAVSIGGIFASRRLHLDLL
HNVLRSPISFFERTPSGNLVNRFSKELDTVDSMIPQVIKMFMGSLFNVIG
ACIIILLATPMAAVIIPPLGLIYFFVQRFYVASSRQLKRLESVSRSPVYS
HFNETLLGVSVIRAFEEQERFIRQSDLKVDENQKAYYPSIVANRWLAVRL
ECVGNCIVLFASLFAVISRHSLSAGLVGLSVSYSLQVTTYLNWLVRMSSE
METNIVAVERLKEYSETEKEAPWQIQDMAPPKDWPQVGRVEFRDYGLRYR
EDLDLVLKHINVTIDGGEKVGIVGRTGAGKSSLTLGLFRIKESAEGEIII
DDINIAKIGLHDLRFKITIIPQDPVLFSGSLRMNLDPFSQYSDEEVWTSL
ELAHLKGFVSALPDKLNHECAEGGENLSVGQRQLVCLARALLRKTKILVL
DQATAAVDLETDDLIQSTIRTQFDDCTVLTIAHRLNTIMDYTRVIVLDKG
EIQEWGSPSDLLQQRGLFYSMAKDSGLV

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: 6bhu Chain A Residue 1606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bhu ATP Binding Enables Substrate Release from Multidrug Resistance Protein 1.
• Resolution: 3.14 Å
• Binding residue (original residue number in PDB): I978 F1093 R1130 E1254
• Binding residue (residue number reindexed from 1): I776 F891 R928 E1052
• 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:6bhu, PDBe:6bhu, PDBj:6bhu
• PDBsum: 6bhu
• PubMed: 29290467
• UniProt: Q8HXQ5|MRP1_BOVIN Multidrug resistance-associated protein 1 (Gene Name=ABCC1)