MolNFT v1 · #165915 · protein
Ketosteroid isomerase (C. testosteroni) with truncated & designed loop for precise positioning of a catalytic E38
6UAE · Ketosteroid isomerase with designed loop: “Ketosteroid isomerase (C. testosteroni) with truncated & designed loop for precise positioning of a catalytic…”. X-ray diffraction, 3 ligands (DXC, EQU, SO4), 6 pockets (best druggability…
- PDB
- 6UAE
- Type
- protein
- Length
- 495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketosteroid isomerase with designed loop
- Ligands
- DXC, EQU, SO4
- Pockets
- 6 · best druggability 0.69
Structure
x-ray diffraction · 4 distinct chains · 29% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketosteroid isomerase with designed loop | protein | 124 | 29% helix, 44% strand | — |
| B | Ketosteroid isomerase with designed loop | protein | 124 | 28% helix, 44% strand | — |
| C | Ketosteroid isomerase with designed loop | protein | 125 | 29% helix, 42% strand | — |
| D | Ketosteroid isomerase with designed loop | protein | 122 | 30% helix, 43% strand | — |
Ligands and binding sites
- DXC · (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid · ligand · 3 copies · chains A, C, D
- EQU · Equilenin · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 12 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 386 | 0.69 | 0.81 | 42 | SO4, DXC, EQU |
| 2 | 258 | 0.64 | 0.81 | 27 | DXC, EQU |
| 3 | 284 | 0.63 | 0.80 | 27 | EQU |
| 4 | 186 | 0.62 | 0.82 | 22 | DXC |
| 5 | 81 | 0.45 | 0.81 | 19 | SO4 |
Interfaces
4 interfaces between chains.
- B–D · 1264 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 572 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 366 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 143 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6UAE · Ketosteroid isomerase (C. testosteroni) with truncated & designed loop for precise… · 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
- Elsewhere: RCSB PDB 6UAE · PDBe 6UAE
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