Structure of PDB 3nha Chain A Binding Site BS01

Receptor Information
>3nha Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRIEFENVHFSY
ADRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRID
GQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVTAGNDEVEAAA
QAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILL
DEATSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVNADQILVIKDG
CIVERGRHEALLSRGGVYADMWQLQQGQ
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3nha Chain A Residue 2 [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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PDB3nha Structures of the nucleotide-binding domain of the human ABCB6 transporter and its complexes with nucleotides.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y599 T605 G626 G628 K629 S630 T631
Binding residue
(residue number reindexed from 1)		Y50 T55 G76 G78 K79 S80 T81
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.5: ABC-type heme transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3nha, PDBe:3nha, PDBj:3nha
PDBsum3nha
PubMed20823549
UniProtQ9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)

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