MolNFT v1 · #46373 · protein
Crystal structure of haloalkane dehalogenase RV2579 from mycobacterium tuberculosis complexed with 1,3-propandiol
2O2I · Haloalkane dehalogenase 3: “Crystal structure of haloalkane dehalogenase RV2579 from mycobacterium tuberculosis complexed with…”. X-ray diffraction, 1 ligand (BR), 2 pockets (best druggability 0.58). MolNFT v1 #46373 on GenesisL1…
- PDB
- 2O2I
- Type
- protein
- Length
- 293 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Haloalkane dehalogenase 3
- EC
- 3.8.1.5
- UniProt
- Q50642
- Ligands
- BR
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Haloalkane dehalogenase 3 (EC 3.8.1.5) | protein | 293 | 45% helix, 20% strand | Q50642 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 68 | 0.58 | 0.88 | 21 | BR, PDO |
| 2 | 85 | 0.47 | 0.82 | 17 | empty |
Compared structures
- 2O2I · Crystal structure of haloalkane dehalogenase Rv2579 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 Q50642
- Elsewhere: RCSB PDB 2O2I · PDBe 2O2I · UniProt Q50642
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