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Crystal structure of F114R mutant of 3-deoxy-D-manno-octulosonate 8- phosphate synthase (KDO8PS) from neisseria meningitidis
Analyse Crystal structure of F114R mutant of 3-deoxy-D-manno-octulosonate 8- phosphate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JTF
- Type
- protein
- Length
- 1,029 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-dehydro-3-deoxyphosphooctonate aldolase
- EC
- 2.5.1.55
- UniProt
- Q9JZ55
- Ligands
- NA, CL
- Pockets
- 15 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-dehydro-3-deoxyphosphooctonate aldolase (EC 2.5.1.55) | protein | 250 | 44% helix, 20% strand | Q9JZ55 |
| B | 2-dehydro-3-deoxyphosphooctonate aldolase (EC 2.5.1.55) | protein | 268 | 42% helix, 19% strand | Q9JZ55 |
| C | 2-dehydro-3-deoxyphosphooctonate aldolase (EC 2.5.1.55) | protein | 256 | 43% helix, 21% strand | Q9JZ55 |
| D | 2-dehydro-3-deoxyphosphooctonate aldolase (EC 2.5.1.55) | protein | 255 | 42% helix, 22% strand | Q9JZ55 |
Ligands and binding sites
- NA · Sodium ion · metal · chains C
- CL · Chloride ion · ion · 6 copies · chains B, D, C
- GOL · Glycerol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.75 | 0.87 | 54 | CL |
| 2 | 264 | 0.71 | 0.86 | 36 | CL |
| 3 | 435 | 0.70 | 0.81 | 41 | empty |
| 4 | 388 | 0.68 | 0.81 | 38 | CL |
| 5 | 207 | 0.62 | 0.82 | 27 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1596 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 1517 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1464 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 1385 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 266 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4JTF · Crystal structure of F114R mutant of 3-deoxy-D-manno-octulosonate 8-phosphate synthase… · the same entry in another collection · chain A against A, 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 Q9JZ55
- Elsewhere: RCSB PDB 4JTF · PDBe 4JTF · UniProt Q9JZ55
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