MolNFT v1 · #74982 · protein
Femtosecond X-ray protein nanocrystallography
3PCQ · Photosystem I P700 chlorophyll a apoprotein A1: “Femtosecond X-ray protein nanocrystallography”. X-ray diffraction, 7 ligands (CLA, BCR, SF4), 20 pockets (best druggability 0.84). MolNFT v1 #74982 on GenesisL1: 3D structure, binding…
- PDB
- 3PCQ
- Type
- protein
- Length
- 2,243 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Photosystem I P700 chlorophyll a apoprotein A1; Photosystem I P700 chlorophyll a…
- UniProt
- P0A405, P0A407, P0A415, P0A420, P0A423, P0A401, P0A427, P0A429, P0A425, Q8DGB4, P0A403, Q8DKP6
- Ligands
- CLA, BCR, SF4, LHG, PQN, LMG, CA
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 12 distinct chains · 56% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Photosystem I P700 chlorophyll a apoprotein A1 | protein | 740 | 60% helix, 5% strand | P0A405 |
| B | Photosystem I P700 chlorophyll a apoprotein A2 | protein | 739 | 63% helix, 3% strand | P0A407 |
| C | Photosystem I iron-sulfur center | protein | 80 | 16% helix, 21% strand | P0A415 |
| D | Photosystem I reaction center subunit II | protein | 138 | 19% helix, 28% strand | P0A420 |
| E | Photosystem I reaction center subunit IV | protein | 69 | 4% helix, 33% strand | P0A423 |
| F | Photosystem I reaction center subunit III | protein | 141 | 60% helix, 5% strand | P0A401 |
| I | Photosystem I reaction center subunit VIII | protein | 38 | 68% helix, 3% strand | P0A427 |
| J | Photosystem I reaction center subunit IX | protein | 41 | 68% helix, 2% strand | P0A429 |
| K | Photosystem I reaction center subunit psak | protein | 46 | 54% helix, 0% strand | P0A425 |
| L | Photosystem I reaction center subunit XI | protein | 151 | 68% helix, 4% strand | Q8DGB4 |
| M | Photosystem I reaction center subunit XII | protein | 31 | 81% helix, 0% strand | P0A403 |
| X | Photosystem I 4.8K protein | protein | 29 | 72% helix, 0% strand | Q8DKP6 |
Ligands and binding sites
- CLA · Chlorophyll A · ligand · 96 copies · chains A, B, F, J, K, L, D, I, M, X
- BCR · Beta-carotene · ligand · 22 copies · chains A, K, B, F, I, L, J, M
- SF4 · Iron/sulfur cluster · ligand · 3 copies · chains A, B, C
- LHG · 1,2-dipalmitoyl-phosphatidyl-glycerole · ligand · 3 copies · chains A, E, B, X
- PQN · Phylloquinone · ligand · 2 copies · chains A, J, B
- LMG · 1,2-distearoyl-monogalactosyl-diglyceride · ligand · chains B
- CA · Calcium ion · metal · chains A, L
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 | 853 | 0.84 | 0.86 | 82 | CLA |
| 2 | 882 | 0.79 | 0.82 | 84 | LMG |
| 3 | 714 | 0.72 | 0.78 | 73 | CLA, LHG |
| 4 | 679 | 0.70 | 0.77 | 60 | CLA |
| 5 | 490 | 0.69 | 0.80 | 64 | empty |
Interfaces
26 interfaces between chains.
- A–B · 3507 Ų buried · 45 hydrogen bonds · protein-protein
- C–D · 1554 Ų buried · 24 hydrogen bonds · protein-protein
- B–F · 1142 Ų buried · 15 hydrogen bonds · protein-protein
- B–M · 1008 Ų buried · 7 hydrogen bonds · protein-protein
- B–I · 899 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3PCQ · Femtosecond X-ray protein Nanocrystallography · the same entry in another collection · chain X against X, 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 P0A405
- Every structure of UniProt P0A407
- Every structure of UniProt P0A415
- Every structure of UniProt P0A420
- Every structure of UniProt P0A423
- Every structure of UniProt P0A401
- Every structure of UniProt P0A427
- Every structure of UniProt P0A429
- Every structure of UniProt P0A425
- Every structure of UniProt Q8DGB4
- Every structure of UniProt P0A403
- Every structure of UniProt Q8DKP6
- Elsewhere: RCSB PDB 3PCQ · PDBe 3PCQ · UniProt P0A405 · UniProt P0A407 · UniProt P0A415 · UniProt P0A420 · UniProt P0A423 · UniProt P0A401 · UniProt P0A427 · UniProt P0A429 · UniProt P0A425 · UniProt Q8DGB4 · UniProt P0A403 · UniProt Q8DKP6
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