Structure of PDB 7dny Chain B Binding Site BS01

Receptor Information
>7dny Chain B (length=575) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WPRGSPALQLVVLICLGLMGLERALNVLVPIFYRNIVNLLTEKAPWNSLA
WTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRVQQFTSRRVELLIFSHL
HELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYLVFNVIPTLADIIIGII
YFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTKFRRAMNTQENATRARA
VDSLLNFETVKYYNAESYEVERYREAIIKYQGLEWKSSASLVLLNQTQNL
VIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYIIQLYMPLNWFGTYYRM
IQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRIEFENVHFSYADGR
ETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRIDGQD
ISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVTAGNDEVEAAAQAA
GIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILLDEA
TSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVNADQILVIKDGCIV
ERGRHEALLSRGGVYADMWQLQQGQ
Ligand information
Ligand IDHT9
InChIInChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyXNBNKCLBGTWWSD-UJJXFSCMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C
OpenEye OEToolkits 2.0.7Cc1c2cc3nc(cc4nc(cc5c(c(c([nH]5)cc(c1CCC(=O)O)[nH]2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O
OpenEye OEToolkits 2.0.7Cc1c2cc3nc(cc4n/c(c\c5c(c(c([nH]5)/cc(/c1CCC(=O)O)\[nH]2)CCC(=O)O)C)/C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O
FormulaC36 H38 N4 O8
Namecoproporphyrin III
ChEMBL
DrugBank
ZINC
PDB chain7dny Chain A Residue 904 [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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PDB7dny Structural Insights into Porphyrin Recognition by the Human ATP-Binding Cassette Transporter ABCB6.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		W546 Y550
Binding residue
(residue number reindexed from 1)		W293 Y297
Annotation score4
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
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Biological Process
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Cellular Component
External links
PDB RCSB:7dny, PDBe:7dny, PDBj:7dny
PDBsum7dny
PubMed35950458
UniProtQ9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)

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