6EOW

Structure of Raspberry Ketone Synthase with Hydroxybenzalacetone

PDB DOI: https://doi.org/10.2210/pdb6EOW/pdb

Classification: TRANSFERASE
Organism(s): Rubus idaeus
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2017-10-10 Released: 2018-10-24
Deposition Author(s): Tosi, T., Moore, S.J., Freemont, P.S.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.80 Å
R-Value Free: 0.187
R-Value Work: 0.162
R-Value Observed: 0.163

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

A cell-free synthetic biochemistry platform for raspberry ketone production

Moore, S.J., Tosi, T., Hleba, Y.B., Bell, D., Polizzi, K.M., Freemont, P.S.

(2018) Biorxiv

DOI: https://doi.org/10.1101/202341

Macromolecule Content

Total Structure Weight: 166.28 kDa
Atom Count: 11,256
Modelled Residue Count: 1,329
Deposited Residue Count: 1,472
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Ketone/zingerone synthase 1	A, B, C, D	368	Rubus idaeus	Mutation(s): 0 Gene Names: ZS1
UniProt
Find proteins for G1FCG0 (Rubus idaeus) Explore G1FCG0 Go to UniProtKB: G1FCG0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	G1FCG0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAP Query on NAP Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain G [auth B] SDF format, chain I [auth C] SDF format, chain K [auth D] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B] MOL2 format, chain I [auth C] MOL2 format, chain K [auth D]	E [auth A], G [auth B], I [auth C], K [auth D]	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C₂₁ H₂₈ N₇ O₁₇ P₃ XJLXINKUBYWONI-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain G [auth B] Focus chain I [auth C] Focus chain K [auth D] Interactions & Density Focus chain E [auth A] Focus chain G [auth B] Focus chain I [auth C] Focus chain K [auth D]
BKZ Query on BKZ Download Ideal Coordinates CCD File SDF format, chain F [auth B] SDF format, chain H [auth C] SDF format, chain J [auth D] MOL2 format, chain F [auth B] MOL2 format, chain H [auth C] MOL2 format, chain J [auth D]	F [auth B], H [auth C], J [auth D]	4-(4-hydroxyphenyl)butan-2-one C₁₀ H₁₂ O₂ NJGBTKGETPDVIK-UHFFFAOYSA-N		Interactions Focus chain F [auth B] Focus chain H [auth C] Focus chain J [auth D] Interactions & Density Focus chain F [auth B] Focus chain H [auth C] Focus chain J [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.80 Å
R-Value Free: 0.187
R-Value Work: 0.162
R-Value Observed: 0.163
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 49.038	α = 77.68
b = 81.733	β = 85.13
c = 93.046	γ = 72.7

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
Aimless	data scaling
MOLREP	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2018-10-24

Deposition Author(s):

Tosi, T.

Moore, S.J.

Freemont, P.S.

Revision History (Full details and data files)

Version 1.0: 2018-10-24
Type: Initial release
Version 1.1: 2024-01-17
Changes: Advisory, Data collection, Database references, Refinement description

Prepare Data

Validate Data

Deposit Data

Help and Resources

6EOW

Structure of Raspberry Ketone Synthase with Hydroxybenzalacetone

A cell-free synthetic biochemistry platform for raspberry ketone production

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)