Research workbench
Phosphopantetheine adenylyltranferase from mycobacterium tuberculosis in complex with adenosine-5'-[(ALPHA,BETA)-METHYLENO]TRIPHOSPHATE (ampcpp)
Analyse Phosphopantetheine adenylyltranferase from mycobacterium tuberculosis in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3NBA
- Type
- protein
- Length
- 624 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphopantetheine adenylyltransferase
- EC
- 2.7.7.3
- UniProt
- P0A530
- Ligands
- APC, MG
- Pockets
- 9 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 156 | 44% helix, 20% strand | P0A530 |
Ligands and binding sites
- APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 3 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.66 | 0.79 | 44 | APC, MG |
| 2 | 324 | 0.65 | 0.81 | 41 | APC, MG |
| 3 | 329 | 0.65 | 0.80 | 46 | APC |
| 4 | 351 | 0.64 | 0.79 | 42 | APC, MG |
| 5 | 173 | 0.52 | 0.79 | 18 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1171 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 1163 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 383 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3NBA · Phosphopantetheine Adenylyltranferase from Mycobacterium tuberculosis in complex with… · 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 P0A530
- Elsewhere: RCSB PDB 3NBA · PDBe 3NBA · UniProt P0A530
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