MolNFT v1 · #103514 · protein
Structure of T.ELONGATUS photosystem II, rows of dimers crystal packing
4PJ0 · Photosystem Q(B) protein 1: “Structure of T.ELONGATUS photosystem II, rows of dimers crystal packing”. X-ray diffraction, 16 ligands (CLA, UNL, BCR), 20 pockets (best druggability 0.87). MolNFT v1 #103514 on GenesisL1: 3D structure…
- PDB
- 4PJ0
- Type
- protein
- Length
- 5,279 residues
- Chains
- 40
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Photosystem Q(B) protein 1; CP47 protein; Photosystem II CP43 protein; Photosystem II D2…
- EC
- 1.10.3.9
- UniProt
- P0A444, Q9F1M3, Q8DIF8, Q8CM25, Q8DIP0, Q8DIN9, Q8DJ43, Q8DJZ6, P59087, Q9F1K9, Q8DIN8, Q8DHA7, P0A431, Q8DIQ0, Q9F1L5, P0A386, Q8DJI1, Q9F1R6, Q8DHJ2, Q8DKM3
- Ligands
- CLA, UNL, BCR, LMG, LHG, DGD, SQD, PL9, PHO, OEX, BCT, HEM, HEC, FE, SO4, CL
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 27 distinct chains · 50% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, a | Photosystem Q(B) protein 1 (EC 1.10.3.9) | protein | 333 | 60% helix, 4% strand | P0A444 |
| B | CP47 protein (EC 1.10.3.9) | protein | 505 | 48% helix, 11% strand | Q9F1M3 |
| C, c | Photosystem II CP43 protein (EC 1.10.3.9) | protein | 448 | 58% helix, 5% strand | Q8DIF8 |
| D, d | Photosystem II D2 protein (EC 1.10.3.9) | protein | 340 | 61% helix, 4% strand | Q8CM25 |
| E | Cytochrome B559 subunit alpha (EC 1.10.3.9) | protein | 82 | 52% helix, 0% strand | Q8DIP0 |
| F, f | Cytochrome B559 subunit beta (EC 1.10.3.9) | protein | 33 | 70% helix, 0% strand | Q8DIN9 |
| H, h | Photosystem II reaction center protein H (EC 1.10.3.9) | protein | 63 | 51% helix, 3% strand | Q8DJ43 |
| I | Photosystem II reaction center protein I (EC 1.10.3.9) | protein | 33 | 76% helix, 0% strand | Q8DJZ6 |
| J | Photosystem II reaction center protein J (EC 1.10.3.9) | protein | 34 | 62% helix, 0% strand | P59087 |
| K, k | Photosystem II reaction center protein K (EC 1.10.3.9) | protein | 36 | 78% helix, 0% strand | Q9F1K9 |
| L, l | Photosystem II reaction center protein L (EC 1.10.3.9) | protein | 36 | 64% helix, 3% strand | Q8DIN8 |
| M, m | Photosystem II reaction center protein M (EC 1.10.3.9) | protein | 32 | 75% helix, 0% strand | Q8DHA7 |
| O | Photosystem II manganese-stabilizing polypeptide (EC 1.10.3.9) | protein | 242 | 5% helix, 46% strand | P0A431 |
| T, t | Photosystem II reaction center protein T (EC 1.10.3.9) | protein | 29 | 72% helix, 0% strand | Q8DIQ0 |
| U, u | Photosystem II 12 kda extrinsic protein (EC 1.10.3.9) | protein | 96 | 49% helix, 4% strand | Q9F1L5 |
| V, v | Cytochrome C-550 (EC 1.10.3.9) | protein | 137 | 47% helix, 6% strand | P0A386 |
| Y, y | Photosystem II reaction center protein YCF12 (EC 1.10.3.9) | protein | 29 | 79% helix, 0% strand | Q8DJI1 |
| X | Photosystem II reaction center X protein (EC 1.10.3.9) | protein | 37 | 81% helix, 0% strand | Q9F1R6 |
| Z, z | Photosystem II reaction center protein Z (EC 1.10.3.9) | protein | 62 | 85% helix, 0% strand | Q8DHJ2 |
| b | CP47 protein (EC 1.10.3.9) | protein | 503 | 48% helix, 10% strand | Q9F1M3 |
| e | Cytochrome B559 subunit alpha (EC 1.10.3.9) | protein | 79 | 52% helix, 0% strand | Q8DIP0 |
| i | Photosystem II reaction center protein I (EC 1.10.3.9) | protein | 35 | 74% helix, 0% strand | Q8DJZ6 |
| j | Photosystem II reaction center protein J (EC 1.10.3.9) | protein | 33 | 67% helix, 0% strand | P59087 |
| o | Photosystem II manganese-stabilizing polypeptide (EC 1.10.3.9) | protein | 243 | 5% helix, 46% strand | P0A431 |
| x | Photosystem II reaction center X protein (EC 1.10.3.9) | protein | 38 | 79% helix, 0% strand | Q9F1R6 |
| R | Photosystem II protein Y (EC 1.10.3.9) | protein | 34 | 94% helix, 0% strand | Q8DKM3 |
| r | Photosystem II protein Y (EC 1.10.3.9) | protein | 33 | 88% helix, 0% strand | Q8DKM3 |
Ligands and binding sites
- CLA · Chlorophyll A · ligand · 70 copies · chains A, D, T, F, I, B, H, L, M, t, C, K, Y, Z, X, a, d, l, f, i, b, h, m, c, k, y, z, x
- UNL · Unknown ligand · ligand · 29 copies · chains B, a, H, t, C, D, A, I, J, M, m, T, b, X, O, h, c, d, i, j, k, x
- BCR · Beta-carotene · ligand · 22 copies · chains A, I, B, M, t, C, K, Z, D, F, J, H, X, Y, T, b, a, i, m, c, k, z, d, f, j, h, x, y
- LMG · 1,2-distearoyl-monogalactosyl-diglyceride · ligand · 14 copies · chains A, T, b, C, I, B, D, L, M, J, K, Y, F, a, t, c, i, d, l, m, h, j, k, y, f
- LHG · 1,2-dipalmitoyl-phosphatidyl-glycerole · ligand · 10 copies · chains A, B, D, L, M, C, T, E, F, a, b, d, l, m, e, f, t, c
- DGD · Digalactosyl diacyl glycerol (dgdg) · ligand · 8 copies · chains A, C, J, D, V, B, H, a, c, j, d, v, b, h
- SQD · 1,2-di-O-acyl-3-O-[6-deoxy-6-sulfo-alpha-D-glucopyranosyl]-sn-glycerol · ligand · 6 copies · chains A, C, D, J, K, E, F, X, R, B, L, l, m, t, M, T, b, a, c, d, k, f, x, r
- PL9 · 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2, 6,10,14,18,22,26,30,34-hexatriacontanonaenyl-2,5-cyclohexadiene-1,4-dione-2,3-dimethyl-5-solanesyl-1,4-benzoquinone · ligand · 4 copies · chains A, D, F, X, L, T, a, d, f, x, l, t
- PHO · Pheophytin A · ligand · 4 copies · chains A, D, a, d
- OEX · Ca-MN4-O5 cluster · ligand · 2 copies · chains A, C, a, c
- BCT · Bicarbonate ion · ligand · 2 copies · chains A, D, a, d
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains E, F, R, e, f, r
- HEC · Heme C · ligand · 2 copies · chains V, v
- FE · Fe (III) ion · metal · 2 copies · chains A, D, a, d
- SO4 · Sulfate ion · ion · 10 copies · chains A, D, O, C, U, V, a, d, o, c, u
- CL · Chloride ion · ion · 4 copies · chains A, D, C, a, d, c
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1040 | 0.87 | 0.88 | 77 | CLA, BCR |
| 2 | 962 | 0.86 | 0.87 | 86 | HEC |
| 3 | 967 | 0.85 | 0.86 | 89 | HEC |
| 4 | 1187 | 0.85 | 0.85 | 80 | CLA, BCR |
| 5 | 189 | 0.82 | 0.96 | 34 | empty |
Interfaces
138 interfaces between chains.
- a–d · 5457 Ų buried · 69 hydrogen bonds · protein-protein
- A–D · 5436 Ų buried · 64 hydrogen bonds · protein-protein
- A–C · 3307 Ų buried · 40 hydrogen bonds · protein-protein
- a–c · 3257 Ų buried · 44 hydrogen bonds · protein-protein
- B–D · 3033 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 cofactor, 2 disulfide (heme c attachment, disulfide).
Compared structures
- 4PJ0 · Structure of T.elongatus Photosystem II, rows of dimers crystal packing · the same entry in another collection · chain K against K, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0A444
- Every structure of UniProt Q9F1M3
- Every structure of UniProt Q8DIF8
- Every structure of UniProt Q8CM25
- Every structure of UniProt Q8DIP0
- Every structure of UniProt Q8DIN9
- Every structure of UniProt Q8DJ43
- Every structure of UniProt Q8DJZ6
- Every structure of UniProt P59087
- Every structure of UniProt Q9F1K9
- Every structure of UniProt Q8DIN8
- Every structure of UniProt Q8DHA7
- Every structure of UniProt P0A431
- Every structure of UniProt Q8DIQ0
- Every structure of UniProt Q9F1L5
- Every structure of UniProt P0A386
- Every structure of UniProt Q8DJI1
- Every structure of UniProt Q9F1R6
- Every structure of UniProt Q8DHJ2
- Every structure of UniProt Q8DKM3
- Elsewhere: RCSB PDB 4PJ0 · PDBe 4PJ0 · UniProt P0A444 · UniProt Q9F1M3 · UniProt Q8DIF8 · UniProt Q8CM25 · UniProt Q8DIP0 · UniProt Q8DIN9 · UniProt Q8DJ43 · UniProt Q8DJZ6 · UniProt P59087 · UniProt Q9F1K9 · UniProt Q8DIN8 · UniProt Q8DHA7 · UniProt P0A431 · UniProt Q8DIQ0 · UniProt Q9F1L5 · UniProt P0A386 · UniProt Q8DJI1 · UniProt Q9F1R6 · UniProt Q8DHJ2 · UniProt Q8DKM3
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