6AWW

Structure of PR 10 Allergen Ara h 8.01 in complex with 3-Hydroxy-2-naphthoic acid

PDB DOI: https://doi.org/10.2210/pdb6AWW/pdb

Classification: PROTEIN BINDING
Organism(s): Arachis hypogaea
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2017-09-06 Released: 2018-09-12
Deposition Author(s): Offermann, L.R., Yarbrough, J., McBride, J., Hurlburt, B.K., Maleki, S.J., Pote, S.S., Chruszcz, M.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.30 ?
R-Value Free: 0.260
R-Value Work: 0.225
R-Value Observed: 0.227

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Structure of PR-10 Allergen Ara h 8.01.

Offermann, L.R., Yarbrough, J., McBride, J., Hurlburt, B.K., Maleki, S.J., Pote, S.S., Chruszcz, M.

To be published.

Macromolecule Content

Total Structure Weight: 86.21 kDa
Atom Count: 6,178
Modelled Residue Count: 777
Deposited Residue Count: 780
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Ara h 8 allergen	A, B, C, D, E	156	Arachis hypogaea	Mutation(s): 0
UniProt
Find proteins for Q6VT83 (Arachis hypogaea) Explore Q6VT83 Go to UniProtKB: Q6VT83
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q6VT83
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BZJ (Subject of Investigation/LOI) Query on BZJ Download Ideal Coordinates CCD File SDF format, chain H [auth B] SDF format, chain I [auth B] SDF format, chain J [auth B] SDF format, chain K [auth C] SDF format, chain L [auth C] SDF format, chain M [auth C] SDF format, chain P [auth D] SDF format, chain Q [auth D] SDF format, chain S [auth E] SDF format, chain T [auth E] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B] MOL2 format, chain J [auth B] MOL2 format, chain K [auth C] MOL2 format, chain L [auth C] MOL2 format, chain M [auth C] MOL2 format, chain P [auth D] MOL2 format, chain Q [auth D] MOL2 format, chain S [auth E] MOL2 format, chain T [auth E] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B] mmCIF format, chain J [auth B] mmCIF format, chain K [auth C] mmCIF format, chain L [auth C] mmCIF format, chain M [auth C] mmCIF format, chain P [auth D] mmCIF format, chain Q [auth D] mmCIF format, chain S [auth E] mmCIF format, chain T [auth E]	H [auth B] I [auth B] J [auth B] K [auth C] L [auth C] H [auth B], I [auth B], J [auth B], K [auth C], L [auth C], M [auth C], P [auth D], Q [auth D], S [auth E], T [auth E]	3-hydroxynaphthalene-2-carboxylic acid C₁₁ H₈ O₃ ALKYHXVLJMQRLQ-UHFFFAOYSA-N		Interactions Focus chain H [auth B] Focus chain I [auth B] Focus chain J [auth B] Focus chain K [auth C] Focus chain L [auth C] Focus chain M [auth C] Focus chain P [auth D] Focus chain Q [auth D] Focus chain S [auth E] Focus chain T [auth E] Interactions & Density Focus chain H [auth B] Focus chain I [auth B] Focus chain J [auth B] Focus chain K [auth C] Focus chain L [auth C] Focus chain M [auth C] Focus chain P [auth D] Focus chain Q [auth D] Focus chain S [auth E] Focus chain T [auth E]
NA (Subject of Investigation/LOI) Query on NA Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth B] SDF format, chain N [auth C] SDF format, chain O [auth D] SDF format, chain R [auth E] MOL2 format, chain F [auth A] MOL2 format, chain G [auth B] MOL2 format, chain N [auth C] MOL2 format, chain O [auth D] MOL2 format, chain R [auth E] mmCIF format, chain F [auth A] mmCIF format, chain G [auth B] mmCIF format, chain N [auth C] mmCIF format, chain O [auth D] mmCIF format, chain R [auth E]	F [auth A], G [auth B], N [auth C], O [auth D], R [auth E]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain G [auth B] Focus chain N [auth C] Focus chain O [auth D] Focus chain R [auth E] Interactions & Density Focus chain F [auth A] Focus chain G [auth B] Focus chain N [auth C] Focus chain O [auth D] Focus chain R [auth E]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.30 ?
R-Value Free: 0.260
R-Value Work: 0.225
R-Value Observed: 0.227
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( ? )	Angle ( ? )
a = 44.567	α = 90
b = 130.513	β = 90
c = 140.883	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
HKL-2000	data scaling
MOLREP	phasing
HKL-3000	refinement

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2018-09-12

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2018-09-12
Type: Initial release
Version 1.1: 2023-10-04
Changes: Data collection, Database references, Derived calculations, Refinement description