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PDBsum entry 3g61

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protein ligands Protein-protein interface(s) links
Membrane protein PDB id
3g61
Jmol
Contents
Protein chains
1182 a.a. *
Ligands
2J8 ×4
* Residue conservation analysis
PDB id:
3g61
Name: Membrane protein
Title: Structure of p-glycoprotein reveals a molecular basis for po specific drug binding
Structure: Multidrug resistance protein 1a. Chain: a, b. Synonym: mcg1178. Engineered: yes
Source: Mus musculus. Mouse. Organism_taxid: 10090. Gene: abcb1a, mcg_1178
Resolution:
4.35Å     R-factor:   0.308     R-free:   0.356
Authors: S.G.Aller,J.Yu,A.Ward,Y.Weng,S.Chittaboina,R.Zhuo,P.M.Harrel Y.T.Trinh,Q.Zhang,I.L.Urbatsch,G.Chang
Key ref:
S.G.Aller et al. (2009). Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding. Science, 323, 1718-1722. PubMed id: 19325113 DOI: 10.1126/science.1168750
Date:
05-Feb-09     Release date:   24-Mar-09    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P21447  (MDR1A_MOUSE) -  Multidrug resistance protein 1A
Seq:
Struc:
 
Seq:
Struc:
 
Seq:
Struc:
1276 a.a.
1182 a.a.
Key:    PfamA domain  Secondary structure

 Enzyme reactions 
   Enzyme class: E.C.3.6.3.44  - Xenobiotic-transporting ATPase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: ATP + H2O + xenobiotic(In) = ADP + phosphate + xenobiotic(Out)
ATP
+ H(2)O
+ xenobiotic(In)
= ADP
+ phosphate
+ xenobiotic(Out)
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     membrane   4 terms 
  Biological process     metabolic process   15 terms 
  Biochemical function     nucleotide binding     8 terms  

 

 
    reference    
 
 
DOI no: 10.1126/science.1168750 Science 323:1718-1722 (2009)
PubMed id: 19325113  
 
 
Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding.
S.G.Aller, J.Yu, A.Ward, Y.Weng, S.Chittaboina, R.Zhuo, P.M.Harrell, Y.T.Trinh, Q.Zhang, I.L.Urbatsch, G.Chang.
 
  ABSTRACT  
 
P-glycoprotein (P-gp) detoxifies cells by exporting hundreds of chemically unrelated toxins but has been implicated in multidrug resistance (MDR) in the treatment of cancers. Substrate promiscuity is a hallmark of P-gp activity, thus a structural description of poly-specific drug-binding is important for the rational design of anticancer drugs and MDR inhibitors. The x-ray structure of apo P-gp at 3.8 angstroms reveals an internal cavity of approximately 6000 angstroms cubed with a 30 angstrom separation of the two nucleotide-binding domains. Two additional P-gp structures with cyclic peptide inhibitors demonstrate distinct drug-binding sites in the internal cavity capable of stereoselectivity that is based on hydrophobic and aromatic interactions. Apo and drug-bound P-gp structures have portals open to the cytoplasm and the inner leaflet of the lipid bilayer for drug entry. The inward-facing conformation represents an initial stage of the transport cycle that is competent for drug binding.
 
  Selected figure(s)  
 
Figure 1.
Fig. 1. Structure of P-gp. (A) Front and (B) back stereo views of PGP. TMs 1 to 12 are labeled. The N- and C-terminal half of the molecule is colored yellow and blue, respectively. TMs 4 and 5 and TMs 10 and 11 crossover to form intertwined interfaces that stabilize the inward-facing conformation. Horizontal bars represent the approximate positioning of the lipid bilayer. The N- and C-termini are labeled in (A). TM domains and NBDs are also labeled.
Figure 4.
Fig. 4. Model of substrate transport by P-gp. (A) Substrate (magenta) partitions into the bilayer from outside of the cell to the inner leaflet and enters the internal drug-binding pocket through an open portal. The residues in the drug-binding pocket (cyan spheres) interact with QZ59 compounds and verapamil in the inward-facing conformation. (B) ATP (yellow) binds to the NBDs causing a large conformational change presenting the substrate and drug-binding site(s) to the outer leaflet and/or extracellular space. In this model of P-gp, which is based on the outward-facing conformation of MsbA and Sav1866 (13, 14), exit of the substrate to the inner leaflet is sterically occluded, which provides unidirectional transport to the outside.
 
  The above figures are reprinted from an Open Access publication published by the AAAs: Science (2009, 323, 1718-1722) copyright 2009.  
  Figures were selected by the author.  

Literature references that cite this PDB file's key reference

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Structures of the nucleotide-binding domain of the human ABCB6 transporter and its complexes with nucleotides.
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PDB codes: 3nh6 3nh9 3nha 3nhb
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Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
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PDB codes: 2pze 2pzf 2pzg
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PDB codes: 3mkt 3mku
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Alternating access of the putative substrate-binding chamber in the ABC transporter MsbA.
  J Mol Biol, 393, 574-585.  
19715702 P.Zou, M.Bortolus, and H.S.McHaourab (2009).
Conformational cycle of the ABC transporter MsbA in liposomes: detailed analysis using double electron-electron resonance spectroscopy.
  J Mol Biol, 393, 586-597.  
19748342 S.Newstead, P.W.Fowler, P.Bilton, E.P.Carpenter, P.J.Sadler, D.J.Campopiano, M.S.Sansom, and S.Iwata (2009).
Insights into how nucleotide-binding domains power ABC transport.
  Structure, 17, 1213-1222.
PDB code: 3fvq
19593434 S.Velamakanni, C.H.Lau, D.A.Gutmann, H.Venter, N.P.Barrera, M.A.Seeger, B.Woebking, D.Matak-Vinkovic, L.Balakrishnan, Y.Yao, E.C.U, R.A.Shilling, C.V.Robinson, P.Thorn, and H.W.van Veen (2009).
A multidrug ABC transporter with a taste for salt.
  PLoS One, 4, e6137.  
19694525 T.B.Strouse (2009).
Pharmacokinetic drug interactions in palliative care: focus on opioids.
  J Palliat Med, 12, 1043-1050.  
19581304 T.W.Loo, M.C.Bartlett, and D.M.Clarke (2009).
Identification of residues in the drug translocation pathway of the human multidrug resistance P-glycoprotein by arginine mutagenesis.
  J Biol Chem, 284, 24074-24087.  
19544044 V.Kos, and R.C.Ford (2009).
The ATP-binding cassette family: a structural perspective.
  Cell Mol Life Sci, 66, 3111-3126.  
The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time. Where a reference describes a PDB structure, the PDB code is shown on the right.