7NDV

X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001888.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.233 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.206 

wwPDB Validation   3D Report Full Report


This is version 1.0 of the entry. See complete history


Literature

Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor

Fitzgerald, E.A.Butko, M.T.Boronat, P.Cederfelt, D.Abramsson, M.Ludviksdottir, H.van Muijlwijk-Koezen, J.de Esch, I.J.P.Dobritzsch, D.Young, T.Danielson, U.H.

(2021) Rsc Advances 11: 7527-7537


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  Structure
Entity ID: 1
MoleculeChainsSequence LengthOrganismDetailsImage
Acetylcholine-binding protein
A, B, C, D, E, F, G, H
A, B, C, D, E, F, G, H, I, J
237Lymnaea stagnalisMutation(s): 0 
UniProt
Find proteins for P58154 (Lymnaea stagnalis)
Explore P58154 
Go to UniProtKB:  P58154
Protein Feature View
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChainsName / Formula / InChI Key2D Diagram3D Interactions
U8Q
Query on U8Q

Download Ideal Coordinates CCD File 
AA [auth I] , K [auth A] , N [auth C] , P [auth D] , R [auth E] , S [auth F] , U [auth F] , V [auth G] , 
AA [auth I],  K [auth A],  N [auth C],  P [auth D],  R [auth E],  S [auth F],  U [auth F],  V [auth G],  X [auth H]
4-[4-(trifluoromethyl)phenoxy]piperidine
C12 H14 F3 N O
HRYZQEDCGWRROX-UHFFFAOYSA-N
 Ligand Interaction
NAG
Query on NAG

Download Ideal Coordinates CCD File 
L [auth A], M [auth B], O [auth C], T [auth F], Y [auth H]2-acetamido-2-deoxy-beta-D-glucopyranose
C8 H15 N O6
OVRNDRQMDRJTHS-FMDGEEDCSA-N
 Ligand Interaction
SO4
Query on SO4

Download Ideal Coordinates CCD File 
BA [auth J], Q [auth D], W [auth G], Z [auth H]SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
 Ligand Interaction
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.233 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.206 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 76.68α = 90
b = 121.27β = 90
c = 239.3γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
PHASERphasing
XSCALEdata scaling
XDSdata reduction

Structure Validation

View Full Validation Report



Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Marie Sklodowska-Curie Actions, FragNET ITNEuropean Union675899

Revision History  (Full details and data files)

  • Version 1.0: 2021-04-07
    Type: Initial release