MolNFT v1 · #108452 · protein
Crystal structure of the CHSH1-CHSH2 complex from mycobacterium tuberculosis
4W78 · Hydratase CHSH1: “Crystal structure of the CHSH1-CHSH2 complex from mycobacterium tuberculosis”. X-ray diffraction, 4 ligands (CD, CA, NA), 8 pockets (best druggability 0.79). MolNFT v1 #108452 on GenesisL1: 3D structure, binding…
- PDB
- 4W78
- Type
- protein
- Length
- 1,180 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydratase CHSH1; Hydratase CHSH2
- UniProt
- W6I895, E2V2U1
- Ligands
- CD, CA, NA, CL
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 6 distinct chains · 28% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydratase CHSH1 | protein | 169 | 28% helix, 33% strand | W6I895 |
| B, D, H | Hydratase CHSH2 | protein | 126 | 28% helix, 39% strand | E2V2U1 |
| C | Hydratase CHSH1 | protein | 178 | 28% helix, 31% strand | W6I895 |
| E | Hydratase CHSH1 | protein | 165 | 28% helix, 34% strand | W6I895 |
| F | Hydratase CHSH2 | protein | 127 | 28% helix, 39% strand | E2V2U1 |
| G | Hydratase CHSH1 | protein | 163 | 27% helix, 31% strand | W6I895 |
Ligands and binding sites
- CD · Cadmium ion · metal · 13 copies · chains B, C, D, E, F, G, H
- CA · Calcium ion · metal · 2 copies · chains E, G
- NA · Sodium ion · metal · chains D, H
- CL · Chloride ion · ion · 4 copies · chains B, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 963 | 0.79 | 0.80 | 74 | CD, CL |
| 2 | 567 | 0.78 | 0.84 | 63 | CD, CA, CL |
| 3 | 101 | 0.77 | 0.97 | 26 | empty |
| 4 | 108 | 0.77 | 0.96 | 28 | empty |
| 5 | 744 | 0.76 | 0.80 | 65 | CA, CL |
Interfaces
14 interfaces between chains.
- E–F · 1573 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1511 Ų buried · 23 hydrogen bonds · protein-protein
- G–H · 1450 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1316 Ų buried · 18 hydrogen bonds · protein-protein
- B–F · 550 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4W78 · Crystal structure of the ChsH1-ChsH2 complex from Mycobacterium tuberculosis · 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 W6I895
- Every structure of UniProt E2V2U1
- Elsewhere: RCSB PDB 4W78 · PDBe 4W78 · UniProt W6I895 · UniProt E2V2U1
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