4JD9

Contact pathway inhibitor from a sand fly


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.60 Å
  • R-Value Free: 0.237 
  • R-Value Work: 0.197 
  • R-Value Observed: 0.199 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Novel family of insect salivary inhibitors blocks contact pathway activation by binding to polyphosphate, heparin, and dextran sulfate.

Alvarenga, P.H.Xu, X.Oliveira, F.Chagas, A.C.Nascimento, C.R.Francischetti, I.M.Juliano, M.A.Juliano, L.Scharfstein, J.Valenzuela, J.G.Ribeiro, J.M.Andersen, J.F.

(2013) Arterioscler Thromb Vasc Biol 33: 2759-2770

  • DOI: https://doi.org/10.1161/ATVBAHA.113.302482
  • Primary Citation of Related Structures:  
    4JD9

  • PubMed Abstract: 

    Polyphosphate and heparin are anionic polymers released by activated mast cells and platelets that are known to stimulate the contact pathway of coagulation. These polymers promote both the autoactivation of factor XII and the assembly of complexes containing factor XI, prekallikrein, and high-molecular-weight kininogen. We are searching for salivary proteins from blood-feeding insects that counteract the effect of procoagulant and proinflammatory factors in the host, including elements of the contact pathway.


  • Organizational Affiliation

    From the Laboratory of Malaria and Vector Research, National Institute of Allergy and Infectious Diseases (NIAID), National Institutes of Health, Rockville, MD (P.H.A., X.X., F.O., A.C.C., I.M.B.F., J.G.V., J.M.C.R., J.F.A.); Laboratório de Bioquímica de Resposta ao Estresse, Instituto de Bioquímica Médica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil (P.H.A.); Instituto Nacional de Ciência e Tecnologia em Entomologia Molecular (INCT-EM), Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil (P.H.A.); Instituto de Biofísica Carlos Chagas Filho, Centro de Ciências da Saúde, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil (C.R.N., J.S.); and Escola Paulista de Medicina, Universidade Federal de São Paulo, São Paulo, Brazil (M.A.J., L.J.).


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
14.5 kDa salivary protein122Phlebotomus duboscqiMutation(s): 0 
Gene Names: K03M03
UniProt
Find proteins for Q06K46 (Phlebotomus duboscqi)
Explore Q06K46 
Go to UniProtKB:  Q06K46
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ06K46
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
SO4
Query on SO4

Download Ideal Coordinates CCD File 
AA [auth D]
BA [auth D]
CA [auth D]
DA [auth D]
EA [auth F]
AA [auth D],
BA [auth D],
CA [auth D],
DA [auth D],
EA [auth F],
FA [auth F],
GA [auth F],
H [auth A],
HA [auth F],
I [auth A],
IA [auth F],
J [auth A],
JA [auth F],
K [auth A],
KA [auth F],
L [auth A],
LA [auth E],
M [auth B],
MA [auth E],
N [auth B],
NA [auth E],
O [auth B],
OA [auth E],
P [auth B],
PA [auth E],
Q [auth B],
QA [auth E],
R [auth B],
RA [auth G],
S [auth B],
SA [auth G],
T [auth C],
TA [auth G],
U [auth C],
UA [auth G],
V [auth C],
VA [auth G],
W [auth C],
WA [auth G],
X [auth C],
XA [auth G],
Y [auth D],
Z [auth D]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.60 Å
  • R-Value Free: 0.237 
  • R-Value Work: 0.197 
  • R-Value Observed: 0.199 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 74.956α = 90
b = 97.119β = 90
c = 236.069γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
PHENIXrefinement
PDB_EXTRACTdata extraction

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-10-16
    Type: Initial release
  • Version 1.1: 2013-11-27
    Changes: Database references
  • Version 1.2: 2017-11-15
    Changes: Refinement description