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Structure of the mycobacterium tuberculosis aps kinase cysc in complex with amppnp and aps
Analyse Structure of the mycobacterium tuberculosis aps kinase cysc in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BZX
- Type
- protein
- Length
- 346 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional enzyme CYSN/CYSC
- EC
- 2.7.1.25
- UniProt
- Q10600
- Ligands
- ADX, ANP, MG
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional enzyme CYSN/CYSC (EC 2.7.1.25) | protein | 173 | 46% helix, 15% strand | Q10600 |
Ligands and binding sites
- ADX · Adenosine-5'-phosphosulfate · ligand · 2 copies · chains A, B
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 236 | 0.63 | 0.82 | 34 | ADX, ANP, MG |
| 2 | 226 | 0.61 | 0.81 | 36 | ADX, ANP, EDO, MG |
| 3 | 116 | 0.39 | 0.75 | 19 | EDO |
| 4 | 88 | 0.39 | 0.76 | 19 | PEG |
Interfaces
1 interface between chains.
- A–B · 722 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4BZX · Structure of the Mycobacterium tuberculosis APS kinase CysC in complex with AMPPNP and APS · 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 Q10600
- Elsewhere: RCSB PDB 4BZX · PDBe 4BZX · UniProt Q10600
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