MolNFT v1 · #74439 · protein
Crystal structure of ketosteroid isomerase D40N/C69S/C81S/C97S/F86C-cn from P. putida with bound equilenin
3OWU · Steroid delta-isomerase: “Crystal structure of ketosteroid isomerase D40N/C69S/C81S/C97S/F86C-cn from P. putida with bound equilenin”. X-ray diffraction, 1 ligand (EQU), 5 pockets (best druggability 0.86). MolNFT v1 #74439 on…
- PDB
- 3OWU
- Type
- protein
- Length
- 516 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Steroid delta-isomerase
- EC
- 5.3.3.1
- UniProt
- P07445
- Ligands
- EQU
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Steroid delta-isomerase (EC 5.3.3.1) | protein | 129 | 29% helix, 40% strand | P07445 |
Ligands and binding sites
- EQU · Equilenin · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1036 | 0.86 | 0.87 | 113 | EQU |
| 2 | 442 | 0.67 | 0.79 | 46 | empty |
| 3 | 206 | 0.64 | 0.83 | 25 | EQU |
| 4 | 216 | 0.64 | 0.82 | 23 | EQU |
| 5 | 66 | 0.34 | 0.77 | 17 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1092 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1085 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 466 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 157 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 113 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 3OWU · Crystal Structure of Ketosteroid Isomerase D40N/C69S/C81S/C97S/F86C-CN from P. putida… · 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 P07445
- Elsewhere: RCSB PDB 3OWU · PDBe 3OWU · UniProt P07445
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