3VLK

Crystal Structure Analysis of the Ser305Ala variant of KatG from Haloarcula marismortui

PDB DOI: https://doi.org/10.2210/pdb3VLK/pdb

Classification: OXIDOREDUCTASE
Organism(s): Haloarcula marismortui ATCC 43049
Expression System: Haloferax volcanii
Mutation(s): Yes

Deposited: 2011-12-01 Released: 2012-12-05
Deposition Author(s): Sato, T., Higuchi, W., Yoshimatsu, K., Fujiwara, T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.270
R-Value Work: 0.242
R-Value Observed: 0.242

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure and Kinetics Studies on Ser305Ala variant of KatG from HALOARCULA MARISMORTUI and its Complexes with Inhibitor SHA

Sato, T., Higuchi, W., Yoshimatsu, K., Fujiwara, T.

To be published.

Macromolecule Content

Total Structure Weight: 165.78 kDa
Atom Count: 11,488
Modelled Residue Count: 1,428
Deposited Residue Count: 1,474
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Catalase-peroxidase 2	A, B	737	Haloarcula marismortui ATCC 43049	Mutation(s): 1 Gene Names: katG2 EC: 1.11.1.21
UniProt
Find proteins for O59651 (Haloarcula marismortui (strain ATCC 43049 / DSM 3752 / JCM 8966 / VKM B-1809)) Explore O59651 Go to UniProtKB: O59651
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	O59651
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth B] MOL2 format, chain C [auth A] MOL2 format, chain D [auth B] mmCIF format, chain C [auth A] mmCIF format, chain D [auth B]	C [auth A], D [auth B]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain C [auth A] Focus chain D [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.270
R-Value Work: 0.242
R-Value Observed: 0.242
Space Group: C 1 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 321.242	α = 90
b = 76.665	β = 99.54
c = 74.712	γ = 90

Software Package:

Software Name	Purpose
ADSC	data collection
CNS	refinement
HKL-2000	data reduction
HKL-2000	data scaling
CNS	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2012-12-05

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2012-12-05
Type: Initial release
Version 1.1: 2024-03-20
Changes: Data collection, Database references, Derived calculations

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.