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MolNFT v1 · #99218 · protein

L(M196)H,H(M202)L double mutant structure of photosynthetic reaction center from rhodobacter sphaeroides strain rv

4LWY · Reaction center protein H chain: “L(M196)H,H(M202)L double mutant structure of photosynthetic reaction center from rhodobacter sphaeroides…”. X-ray diffraction, 9 ligands (UNL, BCL, BPH), 11 pockets (best druggability 0.82). MolNFT…

PDB
4LWY
Type
protein
Length
823 residues
Chains
3
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Reaction center protein H chain; Reaction center protein L chain; Reaction center protein…
UniProt
P0C0Y7, P0C0Y8, P0C0Y9
Ligands
UNL, BCL, BPH, U10, CDL, SPN, K, FE, PO4
Pockets
11 · best druggability 0.82

Structure

x-ray diffraction · 3 distinct chains · 51% helix, 10% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
HReaction center protein H chainprotein24022% helix, 24% strandP0C0Y7
LReaction center protein L chainprotein28163% helix, 4% strandP0C0Y8
MReaction center protein M chainprotein30264% helix, 4% strandP0C0Y9

Ligands and binding sites

  • UNL · Unknown ligand · ligand · 11 copies · chains H, L, M
  • BCL · Bacteriochlorophyll A · ligand · 3 copies · chains L, M
  • BPH · Bacteriopheophytin A · ligand · 3 copies · chains L, M
  • U10 · Ubiquinone-10 · ligand · 2 copies · chains L, M
  • CDL · Cardiolipin · ligand · chains H, L, M
  • SPN · Speroidenone · ligand · chains M
  • K · Potassium ion · metal · chains H
  • FE · Fe (III) ion · metal · chains L, M
  • PO4 · Phosphate ion · ion · 3 copies · chains H, M
  • EDO · 1,2-ethanediol · additive · 7 copies · chains H, L, M
  • LDA · Lauryl dimethylamine-N-oxide · additive · 6 copies · chains H, M, L
  • DIO · 1,4-diethylene dioxide · additive · 4 copies · chains H, L, M
  • TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains H, L

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
111600.820.8295BCL, BPH
21890.770.9140U10
31010.760.9731empty
41230.630.8728U10
51050.580.8520SPN

Interfaces

3 interfaces between chains.

  • L–M · 4597 Ų buried · 70 hydrogen bonds · protein-protein
  • H–M · 2861 Ų buried · 39 hydrogen bonds · protein-protein
  • H–L · 1634 Ų buried · 19 hydrogen bonds · protein-protein

Compared structures

  • 4LWY · L(M196)H,H(M202)L Double Mutant Structure of Photosynthetic Reaction Center From… · the same entry in another collection · chain H against H, TM-score 1.00

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