Structure of PDB 6par Chain B Binding Site BS02

Receptor Information
>6par Chain B (length=584) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQTLKRFLPYLWPADNAVLRRRVVGAILMVLLGKATTLALPFAYKKAVDA
MTLGGGAQPALTVALAFVLAYALGRFSGVLFDNLRNIVFERVGQDATRHL
AENVFARLHKLSLRFHLARRTGEVTKVIERGTKSIDTMLYFLLFNIAPTV
IELTAVIVIFWLNFGLGLVTATILAVIAYVWTTRTITEWRTHLREKMNRL
DGQALARAVDSLLNYETVKYFGAESREEARYASAARAYADAAVKSENSLG
LLNIAQALIVNLLMAGAMAWTVYGWSQGKLTVGDLVFVNTYLTQLFRPLD
MLGMVYRTIRQGLIDMAEMFRLIDTHIEVADVPNAPALVVNRPSVTFDNV
VFGYDRDREILHGLSFEVAAGSRVAIVGPSGAGKSTIARLLFRFYDPWEG
RILIDGQDIAHVTQTSLRAALGIVPQDSVLFNDTIGYNIAYGRDGASRAE
VDAAAKGAAIADFIARLPQGYDTEVGERGLKLSGGEKQRVAIARTLVKNP
PILLFDEATSALDTRTEQDILSTMRAVASHRTTISIAHRLSTIADSDTIL
VLDQGRLAEQGSHLDLLRRDGLYAEMWARQAAES
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6par Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6par A structural framework for unidirectional transport by a bacterial ABC exporter.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		Y370 R374 S396 G397 G399 K400 S401 T402 Q442 H554
Binding residue
(residue number reindexed from 1)		Y354 R358 S380 G381 G383 K384 S385 T386 Q426 H538
Annotation score3
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:6par, PDBe:6par, PDBj:6par
PDBsum6par
PubMed32703810
UniProtQ2G506|ATM1_NOVAD ATM1-type heavy metal exporter (Gene Name=atm1)

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