Research workbench
Crystal structure of the CHSH1-CHSH2 complex from mycobacterium tuberculosis bound to 3-opc-CoA
Analyse Crystal structure of the CHSH1-CHSH2 complex from mycobacterium tuberculosis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WNB
- Type
- protein
- Length
- 294 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydratase CHSH2; Hydratase CHSH1
- UniProt
- I1SFB1, A2VPV3
- Ligands
- 4BN, CD, CA
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydratase CHSH2 | protein | 169 | 28% helix, 33% strand | I1SFB1 |
| B | Hydratase CHSH1 | protein | 125 | 28% helix, 38% strand | A2VPV3 |
Ligands and binding sites
- 4BN · 3-oxo-4-pregnene-20-carboxyl-Coenzyme A · ligand · chains A, B
- CD · Cadmium ion · metal · 2 copies · chains A, B
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 565 | 0.70 | 0.79 | 53 | empty |
Interfaces
1 interface between chains.
- A–B · 1329 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4WNB · Crystal structure of the ChsH1-ChsH2 complex from Mycobacterium tuberculosis bound to… · the same entry in another collection · chain B against B, 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 I1SFB1
- Every structure of UniProt A2VPV3
- Elsewhere: RCSB PDB 4WNB · PDBe 4WNB · UniProt I1SFB1 · UniProt A2VPV3
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