Structure of PDB 8kci Chain A Binding Site BS01

Receptor Information
>8kci Chain A (length=1203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSKHQHPVDNAGLFSCMTFSWLSSLARVAHKKGELSMEDVWSLSKHESSD
VNCRRLERLWQEELNEVGPDAASLRRVVWIFCRTRLILSIVCLMITQLAG
FSGPAFMVKHLLEYTQATESNLQYSLLLVLGLLLTEIVRSWSLALTWALN
YRTGVRLRGAILTMAFKKILKLKNIKEKSLGELINICSNDGQRMFEAAAV
GSLLAGGPVVAILGMIYNVIILGPTGFLGSAVFILFYPAMMFASRLTAYF
RRKCVAATDERVQKMNEVLTYIKFIKMYAWVKAFSQSVQKIREEERRILE
KAGYFQSITVGVAPIVVVIASVVTFSVHMTLGFDLTAAQAFTVVTVFNSM
TFALKVTPFSVKSLSEASVAVDRFKSLFLMEEVHMIKNKPASPHIKIEMK
NATLAWDLRLQRTLHSIDLEIQEGKLVGICGSVGSGKTSLISAILGQMTL
LEGSIAISGTFAYVAQQAWILNATLRDNILFGKEYDEERYNSVLNSCCLR
PDLAILPSSDLTEIGERGANLSGGQRQRISLARALYSDRSIYILDDPLSA
LCAHVGNHIFNSAIRKHLKSKTVLFVTHQLQYLVDCDEVIFMKEGCITER
GTHEELMNLNGDYATIFNNLLEEKGQGSVPWSVYGVYIQAAGGPLAFLVI
MALFMLNVGSTAFSTWWLSYWIKQGSGNTTVPHMQYYASIYALSMAVMLI
LKAIRGVVFVKGTLRASSRLHDELFRRILRSPMKFFDTTPTGRILNRFSK
DMDEVDVRLPFQAEMFIQNVILVFFCVGMIAGVFPWFLVAVGPLVILFSV
LHIVSRVLIRELKRLDNITQSPFLSHITSSIQGLATIHAYNKGQEFLHRY
QELLDDNQAPFFLFTCAMRWLAVRLDLISIALITTTGLMIVLMHGQIPPA
YAGLAISYAVQLTGLFQFTVRLASETEARFTSVERINHYIKTLSLEAPAR
IKNKAPSPDWPQEGEVTFENAEMRYRENLPLVLKKVSFTIKPKEKIGIVG
RTGSGKSSLGMALFRLVELSGGCIKIDGVRISDIGLADLRSKLSIIPQEP
VLFSGTVRSNLDPFNQYTEDQIWDALERTHMKECIAQLPLKLESEVMENG
DNFSVGERQLLCIARALLRHCKILILDQATAAMDTETDLLIQETIREAFA
DCTMLTIACRLHTVLGSDRIMVLAQGQVVEFDTPSVLLSNDSSRFYAMFA
AAE
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 chain8kci Chain A Residue 1601 [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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PDB8kci Inhibition and transport mechanisms of the ABC transporter hMRP5.
Resolution3.94 Å
Binding residue
(original residue number in PDB)		W499 V597 G600 T602 D1328 N1329 F1330 S1331 V1332 G1333
Binding residue
(residue number reindexed from 1)		W406 V433 G436 T438 D1101 N1102 F1103 S1104 V1105 G1106
Annotation score5
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008514 organic anion transmembrane transporter activity
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015216 purine nucleotide transmembrane transporter activity
GO:0015232 heme transmembrane transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0022884 macromolecule transmembrane transporter activity
GO:0034634 glutathione transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0043225 ATPase-coupled inorganic anion transmembrane transporter activity
GO:0140359 ABC-type transporter activity
GO:1901505 carbohydrate derivative transmembrane transporter activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0006855 xenobiotic transmembrane transport
GO:0015865 purine nucleotide transport
GO:0030213 hyaluronan biosynthetic process
GO:0034775 glutathione transmembrane transport
GO:0035351 heme transmembrane transport
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
GO:0070730 cAMP transport
GO:0070731 cGMP transport
GO:0098656 monoatomic anion transmembrane transport
GO:0098838 folate transmembrane transport
GO:0140115 export across plasma membrane
GO:0150104 transport across blood-brain barrier
Cellular Component
GO:0005768 endosome
GO:0005794 Golgi apparatus
GO:0005796 Golgi lumen
GO:0005886 plasma membrane
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8kci, PDBe:8kci, PDBj:8kci
PDBsum8kci
PubMed38844452
UniProtO15440|MRP5_HUMAN ATP-binding cassette sub-family C member 5 (Gene Name=ABCC5)

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