Structure of PDB 5d3m Chain E Binding Site BS01

Receptor Information
>5d3m Chain E (length=280) Species: 1584 (Lactobacillus delbrueckii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSDNIISFDHVTFTYPDSPRPALSDLSFAIERGSWTALIGHNGSGKSTVS
KLINGLLAPDDLDKSSITVDGVKLGADTVWEVREKVGIVFQNPDNQFVGA
TVSDDVAFGLENRAVPRPEMLKIVAQAVADVGMADYADSEPSNLSGGQKQ
RVAIAGILAVKPQVIILDESTSMLDPEGKEQILDLVRKIKEDNNLTVISI
THDLEEAAGADQVLVLDDGQLLDQGKPEEIFPKVEMLKRIGLDIPFVYRL
KQLLKERGIVLPDEIDDDEKLVQSLWQLNS
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 chain5d3m Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d3m Structural insight in the toppling mechanism of an energy-coupling factor transporter.
Resolution3.303 Å
Binding residue
(original residue number in PDB)		F13 N42 G43 G45 K46 S47 T48 K51 Q91
Binding residue
(residue number reindexed from 1)		F13 N42 G43 G45 K46 S47 T48 K51 Q91
Annotation score3
Enzymatic activity
Enzyme Commision number 7.-.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5d3m, PDBe:5d3m, PDBj:5d3m
PDBsum5d3m
PubMed27026363
UniProtQ1GBJ0|ECFA1_LACDA Energy-coupling factor transporter ATP-binding protein EcfA1 (Gene Name=ecfA1)

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