Structure of PDB 3nh9 Chain A Binding Site BS01

Receptor Information
>3nh9 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRIEFENVHFSYADGRET
LQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRIDGQDIS
QVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVTAGNDEVEAAAQAAGI
HDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILLDEATS
ALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVNADQILVIKDGCIVER
GRHEALLSRGGVYADMWQLQQGQ
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 chain3nh9 Chain A Residue 1 [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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PDB3nh9 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 S625 G626 A627 G628 K629 S630 T631 R634
Binding residue
(residue number reindexed from 1)		Y44 S70 G71 A72 G73 K74 S75 T76 R79
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:3nh9, PDBe:3nh9, PDBj:3nh9
PDBsum3nh9
PubMed20823549
UniProtQ9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)

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