MolNFT v1 · #185540 · protein
Crystal structure of tpado in complex with tpa
7Q05 · Terephthalate 1,2-dioxygenase, terminal oxygenase component…: “Crystal structure of tpado in complex with tpa”. X-ray diffraction, 4 ligands (FES, UB7, FE), 18 pockets (best druggability 0.82). MolNFT v1 #185540 on GenesisL1: 3D…
- PDB
- 7Q05
- Type
- protein
- Length
- 1,766 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1; Terephthalate…
- EC
- 1.14.12.15, 3.2.1.17
- UniProt
- Q3C1E2, Q3C1D5, P00698
- Ligands
- FES, UB7, FE, SO4
- Pockets
- 18 · best druggability 0.82
Structure
x-ray diffraction · 5 distinct chains · 27% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit beta 1 (EC 1.14.12.15) | protein | 154 | 27% helix, 45% strand | Q3C1E2 |
| D | Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 (EC 1.14.12.15) | protein | 382 | 25% helix, 29% strand | Q3C1D5 |
| E | Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 (EC 1.14.12.15) | protein | 409 | 26% helix, 28% strand | Q3C1D5 |
| F | Terephthalate 1,2-dioxygenase, terminal oxygenase component subunit alpha 2 (EC 1.14.12.15) | protein | 384 | 24% helix, 30% strand | Q3C1D5 |
| H | Lysozyme (EC 3.2.1.17) | protein | 129 | 42% helix, 11% strand | P00698 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 3 copies · chains D, E, F
- UB7 · terephthalic acid · ligand · 3 copies · chains D, E, F
- FE · Fe (III) ion · metal · 2 copies · chains D, F
- SO4 · Sulfate ion · ion · 11 copies · chains A, C, D, B, E, F, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 578 | 0.82 | 0.88 | 91 | empty |
| 2 | 685 | 0.81 | 0.85 | 73 | SO4, UB7 |
| 3 | 810 | 0.81 | 0.84 | 101 | SO4 |
| 4 | 865 | 0.80 | 0.83 | 100 | SO4 |
| 5 | 363 | 0.78 | 0.88 | 52 | SO4 |
Interfaces
14 interfaces between chains.
- C–F · 1656 Ų buried · 35 hydrogen bonds · protein-protein
- B–E · 1623 Ų buried · 30 hydrogen bonds · protein-protein
- A–D · 1572 Ų buried · 33 hydrogen bonds · protein-protein
- D–E · 1338 Ų buried · 17 hydrogen bonds · protein-protein
- E–F · 1334 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 7Q05 · Crystal structure of TPADO in complex with TPA · the same entry in another collection · chain H against H, TM-score 1.00
- Q3C1D5 · AlphaFold monomer V2.0 prediction for terephthalate 1,2-dioxygenase, terminal oxygenase… · a predicted model of the same protein · chain D against A, TM-score 0.98
- Q3C1E2 · AlphaFold monomer V2.0 prediction for terephthalate 1,2-dioxygenase, terminal oxygenase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q3C1E2
- Every structure of UniProt Q3C1D5
- Every structure of UniProt P00698
- Elsewhere: RCSB PDB 7Q05 · PDBe 7Q05 · UniProt Q3C1E2 · UniProt Q3C1D5 · UniProt P00698
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