2OXJ

Helix Bundle Quaternary Structure from alpha/beta-Peptide Foldamers: GCN4-p1 with beta-residues at b and f heptad positions.

PDB DOI: https://doi.org/10.2210/pdb2OXJ/pdb

Classification: UNKNOWN FUNCTION
Mutation(s): No

Deposited: 2007-02-20 Released: 2007-03-27
Deposition Author(s): Horne, W.S., Price, J.L., Keck, J.L., Gellman, S.H.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.283
R-Value Work: 0.219
R-Value Observed: 0.222

wwPDB Validation 3D Report Full Report

This is version 2.0 of the entry. See complete history.

Literature

Helix Bundle Quaternary Structure from alpha/beta-Peptide Foldamers.

Horne, W.S., Price, J.L., Keck, J.L., Gellman, S.H.

(2007) J Am Chem Soc 129: 4178-4180

PubMed: 17362016 Search on PubMed
DOI: https://doi.org/10.1021/ja070396f
Primary Citation of Related Structures:
2OXJ, 2OXK

Organizational Affiliation

Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.

Macromolecule Content

Total Structure Weight: 12.53 kDa
Atom Count: 896
Modelled Residue Count: 98
Deposited Residue Count: 102
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
hybrid alpha/beta peptide based on the GCN4-p1 sequence; heptad positions b and f substituted with beta-amino acids	A, B, C	34	N/A	Mutation(s): 0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ACT Query on ACT Download Ideal Coordinates CCD File SDF format, chain D [auth B] MOL2 format, chain D [auth B]	D [auth B]	ACETATE ION C₂ H₃ O₂ QTBSBXVTEAMEQO-UHFFFAOYSA-M		Interactions Focus chain D [auth B] Interactions & Density Focus chain D [auth B]

Modified Residues 6 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
B3A Query on B3A	A, B, C	L-PEPTIDE LINKING	C₄ H₉ N O₂		ALA
B3D Query on B3D	A, B, C	PEPTIDE-LIKE	C₅ H₉ N O₄		ASP
B3E Query on B3E	A, B, C	L-PEPTIDE LINKING	C₆ H₁₁ N O₄		GLU
B3K Query on B3K	A, B, C	L-PEPTIDE LINKING	C₇ H₁₆ N₂ O₂		LYS
B3X Query on B3X	A, B, C	L-PEPTIDE LINKING	C₅ H₁₀ N₂ O₃		ASN
B3Y Query on B3Y	A, B, C	L-PEPTIDE LINKING	C₁₀ H₁₃ N O₃		TYR

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.283
R-Value Work: 0.219
R-Value Observed: 0.222
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 25.728	α = 90
b = 37.641	β = 90
c = 92.511	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
PROTEUM PLUS	data collection
PROTEUM PLUS	data reduction
PROTEUM PLUS	data scaling
PHASER	phasing

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2007-03-27

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2007-03-27
Type: Initial release
Version 1.1: 2008-04-28
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Derived calculations, Version format compliance
Version 2.0: 2023-11-15
Changes: Atomic model, Data collection, Database references, Derived calculations

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