6EAX

Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.19 Å
  • R-Value Free: 0.156 
  • R-Value Work: 0.143 
  • R-Value Observed: 0.143 

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Ligand Structure Quality Assessment 


This is version 2.0 of the entry. See complete history


Literature

Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21

Fenandes, J.F.Valadares, N.F.Freitas, S.M.Barbosa, J.A.R.G.

To be published.

Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Cationic trypsin223Bos taurusMutation(s): 0 
EC: 3.4.21.4
UniProt
Find proteins for P00760 (Bos taurus)
Explore P00760 
Go to UniProtKB:  P00760
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00760
Sequence Annotations
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  • Reference Sequence

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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
CYS-THR-LYS-SER-ILE-CYSB [auth I]6Vigna unguiculataMutation(s): 0 
UniProt
Find proteins for P17734 (Vigna unguiculata)
Explore P17734 
Go to UniProtKB:  P17734
Entity Groups  
UniProt GroupP17734
Sequence Annotations
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  • Reference Sequence
Small Molecules
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.19 Å
  • R-Value Free: 0.156 
  • R-Value Work: 0.143 
  • R-Value Observed: 0.143 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 61.585α = 90
b = 63.544β = 90
c = 68.754γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Brazilian National Council for Scientific and Technological Development (CNPq)Brazil309054/2014-1

Revision History  (Full details and data files)

  • Version 1.0: 2019-08-07
    Type: Initial release
  • Version 1.1: 2020-01-08
    Changes: Author supporting evidence
  • Version 1.2: 2023-10-11
    Changes: Data collection, Database references, Refinement description
  • Version 2.0: 2023-11-15
    Changes: Atomic model, Data collection