1HXG

CRYSTAL STRUCTURE OF TEAS W273S/C440W

PDB DOI: https://doi.org/10.2210/pdb1HXG/pdb

Classification: LYASE
Organism(s): Nicotiana tabacum
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2001-01-12 Released: 2003-06-24
Deposition Author(s): Starks, C.S., Rising, K.A., Chappell, J., Noel, J.P.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.90 Å
R-Value Free: 0.244
R-Value Work: 0.217
R-Value Observed: 0.217

wwPDB Validation 3D Report Full Report

This is version 1.4 of the entry. See complete history.

Literature

Single Active Site Mutations Change the Specificity of a Sesquiterpene Cyclase

Starks, C.S., Rising, K.A., Chappell, J., Noel, J.P.

To be published.

Macromolecule Content

Total Structure Weight: 63.05 kDa
Atom Count: 4,334
Modelled Residue Count: 534
Deposited Residue Count: 548
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
5-EPI-ARISTOLOCHENE SYNTHASE	A	548	Nicotiana tabacum	Mutation(s): 2 EC: 4.1.99.7
UniProt
Find proteins for Q40577 (Nicotiana tabacum) Explore Q40577 Go to UniProtKB: Q40577
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q40577
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.90 Å
R-Value Free: 0.244
R-Value Work: 0.217
R-Value Observed: 0.217
Space Group: P 4₁ 2₁ 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 126.121	α = 90
b = 126.121	β = 90
c = 119.734	γ = 90

Software Package:

Software Name	Purpose
MACSCIENCE	data collection
SCALEPACK	data scaling
CNS	refinement
MACSCIENCE	data reduction
CNS	phasing

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2003-06-24

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2003-06-24
Type: Initial release
Version 1.1: 2008-04-27
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2021-10-27
Changes: Database references, Derived calculations
Version 1.4: 2023-08-09
Changes: Data collection, Refinement description

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.