1AL6

CHICKEN CITRATE SYNTHASE COMPLEX WITH N-HYDROXYAMIDO-COA AND OXALOACETATE

PDB DOI: https://doi.org/10.2210/pdb1AL6/pdb

Classification: LYASE
Organism(s): Gallus gallus
Mutation(s): No

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

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.85 ?
R-Value Work: 0.157

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.5 of the entry. See complete history.

Literature

Mechanisms of Enzyme-Catalyzed Deprotonation of Acetyl-Coenzyme A

Schwartz, B., Vogel, K.W., Usher, K.C., Narasimhan, C., Miziorko, H.M., Remington, S.J., Drueckhammer, D.G.

To be published.

Macromolecule Content

Total Structure Weight: 49.27 kDa
Atom Count: 3,595
Modelled Residue Count: 435
Deposited Residue Count: 437
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	437	Gallus gallus	Mutation(s): 0 EC: 4.1.3.7 (PDB Primary Data), 2.3.3.1 (UniProt)
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
HAX Query on HAX Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	*N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME A** C₂₃ H₃₉ N₈ O₁₈ P₃ UCBQLSAQGRRAIX-GRFIIANRSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
OAA Query on OAA Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	OXALOACETATE ION C₄ H₃ O₅ KHPXUQMNIQBQEV-UHFFFAOYSA-M		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.85 ?
R-Value Work: 0.157
Space Group: C 1 2 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 104.43	α = 90
b = 78.48	β = 78.89
c = 58.45	γ = 90

Software Package:

Software Name	Purpose
TNT	refinement
SDMS	data reduction
SDMS	data scaling
TNT	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: 2008-03-27
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Derived calculations, Version format compliance
Version 1.3: 2017-11-29
Changes: Advisory
Version 1.4: 2023-08-02
Changes: Advisory, Database references, Derived calculations, Refinement description
Version 1.5: 2024-05-22
Changes: Data collection

Prepare Data

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Deposit Data

Help and Resources

1AL6

CHICKEN CITRATE SYNTHASE COMPLEX WITH N-HYDROXYAMIDO-COA AND OXALOACETATE

Mechanisms of Enzyme-Catalyzed Deprotonation of Acetyl-Coenzyme A

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)