MolNFT v1 · #56185 · protein
X-ray crystal structure of RV0760C from mycobacterium tuberculosis in complex with estradiol-17BETA-hemisuccinate
2Z77 · Putative steroid isomerase: “X-ray crystal structure of RV0760C from mycobacterium tuberculosis in complex with…”. X-ray diffraction, 2 ligands (HE7, NCA), 7 pockets (best druggability 0.89). MolNFT v1 #56185 on GenesisL1: 3D…
- PDB
- 2Z77
- Type
- protein
- Length
- 527 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative steroid isomerase
- UniProt
- P71817
- Ligands
- HE7, NCA
- Pockets
- 7 · best druggability 0.89
Structure
x-ray diffraction · 4 distinct chains · 27% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative steroid isomerase | protein | 133 | 29% helix, 41% strand | P71817 |
| B | Putative steroid isomerase | protein | 131 | 26% helix, 43% strand | P71817 |
| C | Putative steroid isomerase | protein | 133 | 26% helix, 41% strand | P71817 |
| D | Putative steroid isomerase | protein | 130 | 28% helix, 40% strand | P71817 |
Ligands and binding sites
- HE7 · 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid · ligand · 3 copies · chains B, C, A
- NCA · Nicotinamide · ligand · chains D
- ACT · Acetate ion · additive · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 649 | 0.89 | 0.93 | 72 | ACT, HE7 |
| 2 | 252 | 0.73 | 0.87 | 37 | HE7 |
| 3 | 180 | 0.66 | 0.85 | 32 | NCA |
| 4 | 225 | 0.50 | 0.76 | 27 | empty |
| 5 | 89 | 0.40 | 0.78 | 16 | empty |
Interfaces
4 interfaces between chains.
- C–D · 996 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 985 Ų buried · 25 hydrogen bonds · protein-protein
- B–C · 580 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 14 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2Z77 · X-ray crystal structure of RV0760c from Mycobacterium tuberculosis in complex with… · 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 P71817
- Elsewhere: RCSB PDB 2Z77 · PDBe 2Z77 · UniProt P71817
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