Structure of PDB 7ekl Chain A Binding Site BS01

Receptor Information
>7ekl Chain A (length=590) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TWRDFGRKLRLLSGYLWPRGSPALQLVVLICLGLMGLERALNVLVPIFYR
NIVNLLTEKAPWNSLAWTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRV
QQFTSRRVELLIFSHLHELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYL
VFNVIPTLADIIIGIIYFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTK
FRRAMNTQENATRARAVDSLLNFETVKYYNAESYEVERYREAIIKYQGLE
WKSSASLVLLNQTQNLVIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYI
IQLYMPLNWFGTYYRMIQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQK
GRIEFENVHFSYADGRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLF
RFYDISSGCIRIDGQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYG
RVTAGNDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAI
ARTILKAPGIILLDQATSALDTSNERAIQASLAKVCANRTTIVVAHRLST
VVNADQILVIKDGCIVERGRHEALLSRGGVYADMWQLQQG
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 chain7ekl Chain A Residue 901 [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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PDB7ekl Molecular insights into the human ABCB6 transporter.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Y599 R603 G626 A627 G628 K629 S630 H783
Binding residue
(residue number reindexed from 1)		Y362 R366 G389 A390 G391 K392 S393 H546
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.5: ABC-type heme transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015439 ABC-type heme transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0020037 heme binding
GO:0046906 tetrapyrrole binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006778 porphyrin-containing compound metabolic process
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0006785 heme B biosynthetic process
GO:0006878 intracellular copper ion homeostasis
GO:0006879 intracellular iron ion homeostasis
GO:0007420 brain development
GO:0015886 heme transport
GO:0033013 tetrapyrrole metabolic process
GO:0035351 heme transmembrane transport
GO:0042168 heme metabolic process
GO:0043588 skin development
GO:0055085 transmembrane transport
GO:0098849 cellular detoxification of cadmium ion
GO:1903232 melanosome assembly
Cellular Component
GO:0000139 Golgi membrane
GO:0005576 extracellular region
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005740 mitochondrial envelope
GO:0005741 mitochondrial outer membrane
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0005774 vacuolar membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031901 early endosome membrane
GO:0031902 late endosome membrane
GO:0032585 multivesicular body membrane
GO:0033162 melanosome membrane
GO:0036020 endolysosome membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ekl, PDBe:7ekl, PDBj:7ekl
PDBsum7ekl
PubMed34312373
UniProtQ9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)

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