Structure of PDB 6bhu Chain A Binding Site BS02

Receptor Information
>6bhu Chain A (length=1328) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
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 IDATP
InChIInChI=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
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6bhu Chain A Residue 1602 [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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PDB6bhu ATP Binding Enables Substrate Release from Multidrug Resistance Protein 1.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		N767 S769 Y1301 V1308 G1329 G1331 K1332 S1333 S1334 Q1374
Binding residue
(residue number reindexed from 1)		N639 S641 Y1099 V1106 G1127 G1129 K1130 S1131 S1132 Q1172
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bhu, PDBe:6bhu, PDBj:6bhu
PDBsum6bhu
PubMed29290467
UniProtQ8HXQ5|MRP1_BOVIN Multidrug resistance-associated protein 1 (Gene Name=ABCC1)

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