2HJ6

Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylserine

PDB DOI: https://doi.org/10.2210/pdb2HJ6/pdb

Classification: PHOTOSYNTHESIS/MEMBRANE PROTEIN
Organism(s): Cereibacter sphaeroides
Mutation(s): No
Membrane Protein: Yes PDBTMMemProtMD

Deposited: 2006-06-30 Released: 2007-03-27
Deposition Author(s): Roszak, A.W., Gardiner, A.T., Isaacs, N.W., Cogdell, R.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.00 Å
R-Value Free: 0.227
R-Value Work: 0.174
R-Value Observed: 0.177

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.6 of the entry. See complete history.

Literature

Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides.

Roszak, A.W., Gardiner, A.T., Isaacs, N.W., Cogdell, R.J.

(2007) Biochemistry 46: 2909-2916

PubMed: 17315985 Search on PubMed
DOI: https://doi.org/10.1021/bi062154i
Primary Citation of Related Structures:
2HG3, 2HG9, 2HH1, 2HHK, 2HIT, 2HJ6

PubMed Abstract:
This study describes the use of brominated phospholipids to distinguish between lipid and detergent binding sites on the surface of a typical alpha-helical membrane protein. Reaction centers isolated from Rhodobacter sphaeroides were cocrystallized with added brominated phospholipids. X-ray structural analysis of these crystals has revealed the presence of two lipid binding sites from the characteristic strong X-ray scattering from the bromine atoms. These results demonstrate the usefulness of this approach to mapping lipid binding sites at the surface of membrane proteins.

Organizational Affiliation

Department of Chemistry, WestCHEM.

Macromolecule Content

Total Structure Weight: 105.8 kDa
Atom Count: 7,685
Modelled Residue Count: 824
Deposited Residue Count: 848
Unique protein chains: 3

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Reaction center protein L chain	A [auth L]	281	Cereibacter sphaeroides	Mutation(s): 0 Membrane Entity: Yes
UniProt
Find proteins for P0C0Y8 (Cereibacter sphaeroides) Explore P0C0Y8 Go to UniProtKB: P0C0Y8
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0C0Y8
Sequence Annotations Expand
Reference Sequence

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Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Reaction center protein M chain	B [auth M]	307	Cereibacter sphaeroides	Mutation(s): 0 Membrane Entity: Yes
UniProt
Find proteins for P0C0Y9 (Cereibacter sphaeroides) Explore P0C0Y9 Go to UniProtKB: P0C0Y9
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0C0Y9
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
Reaction center protein H chain	C [auth H]	260	Cereibacter sphaeroides	Mutation(s): 0 Membrane Entity: Yes
UniProt
Find proteins for P0C0Y7 (Cereibacter sphaeroides) Explore P0C0Y7 Go to UniProtKB: P0C0Y7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0C0Y7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 11 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
CDL Query on CDL Download Ideal Coordinates CCD File SDF format, chain P [auth M] MOL2 format, chain P [auth M]	P [auth M]	CARDIOLIPIN C₈₁ H₁₅₆ O₁₇ P₂ XVTUQDWPJJBEHJ-KZCWQMDCSA-L		Interactions Focus chain P [auth M] Interactions & Density Focus chain P [auth M]
PS2 Query on PS2 Download Ideal Coordinates CCD File SDF format, chain Q [auth M] MOL2 format, chain Q [auth M]	Q [auth M]	O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE C₄₀ H₇₆ Br₂ N O₁₀ P HQCXPRBKTHCWQI-HQPLKVBUSA-N		Interactions Focus chain Q [auth M] Interactions & Density Focus chain Q [auth M]
BCL Query on BCL Download Ideal Coordinates CCD File SDF format, chain D [auth L] SDF format, chain E [auth L] SDF format, chain K [auth M] SDF format, chain L [auth M] MOL2 format, chain D [auth L] MOL2 format, chain E [auth L] MOL2 format, chain K [auth M] MOL2 format, chain L [auth M]	D [auth L], E [auth L], K [auth M], L [auth M]	BACTERIOCHLOROPHYLL A C₅₅ H₇₄ Mg N₄ O₆ DSJXIQQMORJERS-AGGZHOMASA-M		Interactions Focus chain D [auth L] Focus chain E [auth L] Focus chain K [auth M] Focus chain L [auth M] Interactions & Density Focus chain D [auth L] Focus chain E [auth L] Focus chain K [auth M] Focus chain L [auth M]
BPH Query on BPH Download Ideal Coordinates CCD File SDF format, chain F [auth L] SDF format, chain M MOL2 format, chain F [auth L] MOL2 format, chain M	F [auth L], M	BACTERIOPHEOPHYTIN A C₅₅ H₇₆ N₄ O₆ KWOZSBGNAHVCKG-SZQBJALDSA-N		Interactions Focus chain F [auth L] Focus chain M Interactions & Density Focus chain F [auth L] Focus chain M
U10 Query on U10 Download Ideal Coordinates CCD File SDF format, chain G [auth L] SDF format, chain N [auth M] MOL2 format, chain G [auth L] MOL2 format, chain N [auth M]	G [auth L], N [auth M]	UBIQUINONE-10 C₅₉ H₉₀ O₄ ACTIUHUUMQJHFO-UPTCCGCDSA-N		Interactions Focus chain G [auth L] Focus chain N [auth M] Interactions & Density Focus chain G [auth L] Focus chain N [auth M]
LDA Query on LDA Download Ideal Coordinates CCD File SDF format, chain AA [auth H] SDF format, chain R [auth M] SDF format, chain S [auth M] SDF format, chain T [auth M] SDF format, chain U [auth M] SDF format, chain V [auth M] SDF format, chain Y [auth H] SDF format, chain Z [auth H] MOL2 format, chain AA [auth H] MOL2 format, chain R [auth M] MOL2 format, chain S [auth M] MOL2 format, chain T [auth M] MOL2 format, chain U [auth M] MOL2 format, chain V [auth M] MOL2 format, chain Y [auth H] MOL2 format, chain Z [auth H]	AA [auth H] R [auth M] S [auth M] T [auth M] U [auth M] AA [auth H], R [auth M], S [auth M], T [auth M], U [auth M], V [auth M], Y [auth H], Z [auth H]	LAURYL DIMETHYLAMINE-N-OXIDE C₁₄ H₃₁ N O SYELZBGXAIXKHU-UHFFFAOYSA-N		Interactions Focus chain AA [auth H] Focus chain R [auth M] Focus chain S [auth M] Focus chain T [auth M] Focus chain U [auth M] Focus chain V [auth M] Focus chain Y [auth H] Focus chain Z [auth H] Interactions & Density Focus chain AA [auth H] Focus chain R [auth M] Focus chain S [auth M] Focus chain T [auth M] Focus chain U [auth M] Focus chain V [auth M] Focus chain Y [auth H] Focus chain Z [auth H]
HTO Query on HTO Download Ideal Coordinates CCD File SDF format, chain O [auth M] MOL2 format, chain O [auth M]	O [auth M]	HEPTANE-1,2,3-TRIOL C₇ H₁₆ O₃ HXYCHJFUBNTKQR-RNFRBKRXSA-N		Interactions Focus chain O [auth M] Interactions & Density Focus chain O [auth M]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain I [auth M] SDF format, chain J [auth M] MOL2 format, chain I [auth M] MOL2 format, chain J [auth M]	I [auth M], J [auth M]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain I [auth M] Focus chain J [auth M] Interactions & Density Focus chain I [auth M] Focus chain J [auth M]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain BA [auth H] SDF format, chain W [auth M] MOL2 format, chain BA [auth H] MOL2 format, chain W [auth M]	BA [auth H], W [auth M]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain BA [auth H] Focus chain W [auth M] Interactions & Density Focus chain BA [auth H] Focus chain W [auth M]
FE Query on FE Download Ideal Coordinates CCD File SDF format, chain H [auth M] MOL2 format, chain H [auth M]	H [auth M]	FE (III) ION Fe VTLYFUHAOXGGBS-UHFFFAOYSA-N		Interactions Focus chain H [auth M] Interactions & Density Focus chain H [auth M]
K Query on K Download Ideal Coordinates CCD File SDF format, chain X [auth H] MOL2 format, chain X [auth H]	X [auth H]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain X [auth H] Interactions & Density Focus chain X [auth H]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 3.00 Å
R-Value Free: 0.227
R-Value Work: 0.174
R-Value Observed: 0.177
Space Group: P 3₁ 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 139.355	α = 90
b = 139.355	β = 90
c = 183.217	γ = 120

Software Package:

Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling
AMoRE	phasing

Structure Validation

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Ligand Structure Quality Assessment

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: 2008-05-01
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Advisory, Refinement description, Version format compliance
Version 1.3: 2018-01-31
Changes: Experimental preparation
Version 1.4: 2018-02-28
Changes: Experimental preparation
Version 1.5: 2024-02-14
Changes: Data collection, Database references, Derived calculations
Version 1.6: 2024-04-03
Changes: Refinement description

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Help and Resources

2HJ6

Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylserine

Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides.

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Entity ID: 2

UniProt

Entity Groups

Sequence Annotations

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Entity ID: 3

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)