6CSC

CHICKEN CITRATE SYNTHASE COMPLEX WITH TRIFLUOROACETONYL-COA AND CITRATE

PDB DOI: https://doi.org/10.2210/pdb6CSC/pdb

Classification: OXO-ACID-LYASE
Organism(s): Gallus gallus
Mutation(s): No

Deposited: 1997-06-19 Released: 1997-12-24
Deposition Author(s): Usher, K.C., Remington, S.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.25 Å
R-Value Work: 0.158

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Trifluoroacetonyl Coenzyme A, an Inhibitor of Citrate Synthase, Binds in a Combination of Productive and Nonproductive Modes

Usher, K.C., Branchaud, B., Remington, S.J.

To be published.

Macromolecule Content

Total Structure Weight: 98.81 kDa
Atom Count: 7,101
Modelled Residue Count: 871
Deposited Residue Count: 874
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
CITRATE SYNTHASE	A, B	437	Gallus gallus	Mutation(s): 0 EC: 4.1.3.7
UniProt
Find proteins for P23007 (Gallus gallus) Explore P23007 Go to UniProtKB: P23007
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P23007
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
COF Query on COF Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain E [auth B] MOL2 format, chain C [auth A] MOL2 format, chain E [auth B]	C [auth A], E [auth B]	TRIFLUOROACETONYL COENZYME A C₂₄ H₃₇ F₃ N₇ O₁₇ P₃ S XDIQTPZOIIYCTR-GRFIIANRSA-N		Interactions Focus chain C [auth A] Focus chain E [auth B] Interactions & Density Focus chain C [auth A] Focus chain E [auth B]
CIT Query on CIT Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain F [auth B] MOL2 format, chain D [auth A] MOL2 format, chain F [auth B]	D [auth A], F [auth B]	CITRIC ACID C₆ H₈ O₇ KRKNYBCHXYNGOX-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain F [auth B] Interactions & Density Focus chain D [auth A] Focus chain F [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.25 Å
R-Value Work: 0.158
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 110.37	α = 90
b = 100.21	β = 90
c = 87.84	γ = 90

Software Package:

Software Name	Purpose
FASTRAN	model building
ROTFUN	model building
TNT	refinement
SDMS	data reduction
SDMS	data scaling
FASTRAN	phasing
ROTFUN	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 1997-12-24

Deposition Author(s):

Usher, K.C.

Remington, S.J.

Revision History (Full details and data files)

Version 1.0: 1997-12-24
Type: Initial release
Version 1.1: 2008-03-25
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2017-11-29
Changes: Derived calculations, Other
Version 1.4: 2023-08-09
Changes: Database references, Derived calculations, Refinement description

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Help and Resources

6CSC

CHICKEN CITRATE SYNTHASE COMPLEX WITH TRIFLUOROACETONYL-COA AND CITRATE

Trifluoroacetonyl Coenzyme A, an Inhibitor of Citrate Synthase, Binds in a Combination of Productive and Nonproductive Modes

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)