Structure of PDB 6a6m Chain A Binding Site BS01

Receptor Information
>6a6m Chain A (length=589) Species: 280699 (Cyanidioschyzon merolae strain 10D) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGVTARRIFALAWSSSATMIVIGFIASILEGATLPAFAIVFGRMFAVFT
KSKSQIEGETWKYSVGFVGIGVFEFIVAGSRTALFGIASERLARDLRVAA
FSNLVEQDVTYFDRRKAGELGGKLNNDVQVIQYSFSKLGAVLFNLAQCVV
GIIVAFIFAPALTGVLIALSPLVVLAGAAQMIEMSGNTKRSSEAYASAGS
VAAEVFSNIRTTKAFEAERYETQRYGSKLDPLYRLGRRRYISDGLFFGLS
MLVIFCVYALALWWGGQLIARGSLNLGNLLAAFFSAILGFMGVGQAAQVW
PDVTRGLGAGGELFAMIDRVPQYRRPDPGAEVVTQPLVLKQGIVFENVHF
RYPTRMNVEVLRGISLTIPNGKTVAIVGGSGAGKSTIIQLLMRFYDIEPQ
GGGLLLFDGTPAWNYDFHALRSQIGLVSQEPVLFSGTIRDNILYGKRDAT
DEEVIQALREANAYSFVMALPDGLDTEVGERGLALSGGQKQRIAIARAIL
KHPTLLCLDESTSALDAESEALVQEALDRMMASDGVTSVVIAHRLSTVAR
ADLILVMQDGVVVEQGNHSELMALGPSGFYYQLVEKQLA
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 chain6a6m Chain A Residue 801 [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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PDB6a6m Inward- and outward-facing X-ray crystal structures of homodimeric P-glycoprotein CmABCB1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y452 R455 S480 G483 K484 S485 T486 Q529
Binding residue
(residue number reindexed from 1)		Y352 R355 S380 G383 K384 S385 T386 Q429
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
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:6a6m, PDBe:6a6m, PDBj:6a6m
PDBsum6a6m
PubMed30622258
UniProtM1VAN7

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