Structure of PDB 6paq Chain A Binding Site BS01

Receptor Information
>6paq Chain A (length=567) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLRRRVVGAILMVLLGKATTLALPFAYKKAVDAMTLGGGAQPALTVALA
FVLAYALGRFSGVLFDNLRNIVFERVGQDATRHLAENVFARLHKLSLRFH
LARRTGEVTKVIERGTKSIDTMLYFLLFNIAPTVIELTAVIVIFWLNFGL
GLVTATILAVIAYVWTTRTITEWRTHLREKMNRLDGQALARAVDSLLNYE
TVKYFGAESREEARYASAARAYADAAVKSENSLGLLNIAQALIVNLLMAG
AMAWTVYGWSQGKLTVGDLVFVNTYLTQLFRPLDMLGMVYRTIRQGLIDM
AEMFRLIDTHIEVADVPNAPALVVNRPSVTFDNVVFGYDRDREILHGLSF
EVAAGSRVAIVGPSGAGKSTIARLLFRFYDPWEGRILIDGQDIAHVTQTS
LRAALGIVPQDSVLFNDTIGYNIAYGRDGASRAEVDAAAKGAAIADFIAR
LPQGYDTEVGERGLKLSGGEKQRVAIARTLVKNPPILLFDQATSALDTRT
EQDILSTMRAVASHRTTISIAHRLSTIADSDTILVLDQGRLAEQGSHLDL
LRRDGLYAEMWARQAAE
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 chain6paq Chain A Residue 701 [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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PDB6paq A structural framework for unidirectional transport by a bacterial ABC exporter.
Resolution3.301 Å
Binding residue
(original residue number in PDB)		Y370 D371 R374 S396 G397 A398 G399 K400 S401 T402 H554
Binding residue
(residue number reindexed from 1)		Y338 D339 R342 S364 G365 A366 G367 K368 S369 T370 H522
Annotation score5
Enzymatic activity
Enzyme Commision number 7.-.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0046689 response to mercury ion
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6paq, PDBe:6paq, PDBj:6paq
PDBsum6paq
PubMed32703810
UniProtQ2G506|ATM1_NOVAD ATM1-type heavy metal exporter (Gene Name=atm1)

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