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1.90 a resolution structure of CT771 from chlamydia trachomatis bound to hydrolyzed AP4A products
Analyse 1.90 a resolution structure of CT771 from chlamydia trachomatis bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4MPO
- Type
- protein
- Length
- 1,149 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CT771
- EC
- 3.-.-.-
- UniProt
- B0B8Z7
- Ligands
- AMP, MG, PO4, CL
- Pockets
- 13 · best druggability 0.79
Structure
x-ray diffraction · 5 distinct chains · 25% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | CT771 (EC 3.-.-.-) | protein | 145 | 24% helix, 43% strand | B0B8Z7 |
| B | CT771 (EC 3.-.-.-) | protein | 148 | 24% helix, 43% strand | B0B8Z7 |
| E, H | CT771 (EC 3.-.-.-) | protein | 144 | 24% helix, 43% strand | B0B8Z7 |
| F | CT771 (EC 3.-.-.-) | protein | 142 | 23% helix, 44% strand | B0B8Z7 |
| G | CT771 (EC 3.-.-.-) | protein | 136 | 29% helix, 44% strand | B0B8Z7 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- MG · Magnesium ion · metal · 27 copies · chains A, B, C, D, E, F, G, H
- PO4 · Phosphate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
- CL · Chloride ion · ion · 5 copies · chains A, B, D, E, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 965 | 0.79 | 0.81 | 95 | empty |
| 2 | 902 | 0.73 | 0.77 | 85 | CL, AMP, MG |
| 3 | 945 | 0.72 | 0.76 | 98 | CL, AMP, PO4, MG |
| 4 | 162 | 0.49 | 0.77 | 28 | AMP, PO4 |
| 5 | 141 | 0.47 | 0.77 | 24 | PO4, AMP |
Interfaces
14 interfaces between chains.
- D–E · 866 Ų buried · 13 hydrogen bonds · protein-protein
- C–H · 816 Ų buried · 10 hydrogen bonds · protein-protein
- A–H · 561 Ų buried · 7 hydrogen bonds · protein-protein
- B–E · 476 Ų buried · 5 hydrogen bonds · protein-protein
- A–F · 341 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4MPO · 1.90 A resolution structure of CT771 from Chlamydia trachomatis Bound to Hydrolyzed Ap4A… · 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 B0B8Z7
- Elsewhere: RCSB PDB 4MPO · PDBe 4MPO · UniProt B0B8Z7
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