8OE2: Haloalkane dehalogenase
Structure of hyperstable haloalkane dehalogenase variant DhaA223. Determined by X-ray diffraction at 1.51 Å resolution. Released 17 Jan 2024.
- Method
- X-ray diffraction
- Resolution
- 1.51 Å
- Organism
- synthetic construct
- Chains
- 6
- Atoms
- 16,472
- Mol. weight
- 210.55 kDa
- Released
- 17 Jan 2024
Explore 8OE2 in 3D
Show helices and sheets
RCSB PDB
PDBe
Secondary structure: helices and β-sheets
8OE2 contains 138 α-helices and 66 β-strands across 6 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
Chain A: 24 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| β-strand | 13-17 | 5 | 1 |
| β-strand | 20-27 | 8 | 1 |
| β-strand | 35-38 | 4 | 1 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 1 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-105 | 6 | 1 |
| α-helix | 106-118 | 13 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 1 |
| β-strand | 135 | 1 | 2 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-204 | 5 | |
| α-helix | 206-208 | 3 | |
| β-strand | 211 | 1 | 2 |
| β-strand | 214 | 1 | 2 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 1 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 1 |
| α-helix | 274-276 | 3 | |
| α-helix | 279-289 | 11 | |
| α-helix | 291-293 | 3 | |
Chain B: 23 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 3-5 | 3 | |
| β-strand | 13-17 | 5 | 3 |
| β-strand | 20-27 | 8 | 3 |
| β-strand | 35-38 | 4 | 3 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 3 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-105 | 6 | 3 |
| α-helix | 106-118 | 13 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 3 |
| β-strand | 135 | 1 | 4 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-208 | 9 | |
| β-strand | 211 | 1 | 4 |
| β-strand | 214 | 1 | 4 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 3 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 3 |
| α-helix | 274-277 | 4 | |
| α-helix | 279-289 | 11 | |
Chain C: 23 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| β-strand | 13-17 | 5 | 5 |
| β-strand | 20-27 | 8 | 5 |
| β-strand | 35-38 | 4 | 5 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 5 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-106 | 7 | 5 |
| α-helix | 107-118 | 12 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 5 |
| β-strand | 135 | 1 | 6 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-208 | 9 | |
| β-strand | 211 | 1 | 6 |
| β-strand | 214 | 1 | 6 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 5 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 5 |
| α-helix | 274-277 | 4 | |
| α-helix | 279-289 | 11 | |
| α-helix | 291-293 | 3 | |
Chain D: 24 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 3-5 | 3 | |
| β-strand | 13-17 | 5 | 7 |
| β-strand | 20-27 | 8 | 7 |
| β-strand | 35-38 | 4 | 7 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 7 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-105 | 6 | 7 |
| α-helix | 106-118 | 13 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 7 |
| β-strand | 135 | 1 | 8 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-208 | 9 | |
| β-strand | 211 | 1 | 8 |
| β-strand | 214 | 1 | 8 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 7 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 7 |
| α-helix | 274-276 | 3 | |
| α-helix | 279-289 | 11 | |
| α-helix | 290-293 | 4 | |
Chain E: 22 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| β-strand | 13-17 | 5 | 9 |
| β-strand | 20-27 | 8 | 9 |
| β-strand | 35-38 | 4 | 9 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 9 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-105 | 6 | 9 |
| α-helix | 106-118 | 13 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 9 |
| β-strand | 135 | 1 | 10 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-208 | 9 | |
| β-strand | 211 | 1 | 10 |
| β-strand | 214 | 1 | 10 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 9 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 9 |
| α-helix | 274-277 | 4 | |
| α-helix | 279-289 | 11 | |
Chain F: 22 helices, 11 β-strands
| Element | Residues | Length | Sheet |
|---|
| β-strand | 13-17 | 5 | 11 |
| β-strand | 20-27 | 8 | 11 |
| β-strand | 35-38 | 4 | 11 |
| α-helix | 45-48 | 4 | |
| α-helix | 52-55 | 4 | |
| β-strand | 61-64 | 4 | 11 |
| α-helix | 65-66 | 2 | |
| α-helix | 81-94 | 14 | |
| β-strand | 100-106 | 7 | 11 |
| α-helix | 107-118 | 12 | |
| α-helix | 120-122 | 3 | |
| β-strand | 123-131 | 9 | 11 |
| β-strand | 135 | 1 | 12 |
| α-helix | 138-140 | 3 | |
| α-helix | 143-152 | 10 | |
| α-helix | 157-159 | 3 | |
| α-helix | 160-164 | 5 | |
| α-helix | 167 | 1 | |
| α-helix | 168-172 | 5 | |
| α-helix | 173-175 | 3 | |
| α-helix | 180-182 | 3 | |
| α-helix | 183-190 | 8 | |
| α-helix | 191-193 | 3 | |
| α-helix | 196-198 | 3 | |
| α-helix | 200-208 | 9 | |
| β-strand | 211 | 1 | 12 |
| β-strand | 214 | 1 | 12 |
| α-helix | 216-231 | 16 | |
| β-strand | 236-243 | 8 | 11 |
| α-helix | 249-258 | 10 | |
| β-strand | 262-270 | 9 | 11 |
| α-helix | 274-276 | 3 | |
| α-helix | 279-289 | 11 | |
Molecules and chains
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|
| Haloalkane dehalogenase | A, B, C, D, E, F | protein | 299 | synthetic construct | P0A3G4 (AlphaFold model) |
Sequence of entity 1 (A, B, C, D, E, F), FASTA
>8OE2_1 Haloalkane dehalogenase (chains A, B, C, D, E, F)
MSEIGTGFPFDPHYVEVLGSRMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHR
CIAPDLIGMGKSDKPDLDYRFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNP
ERVKGIAFMEFIRPIPTWDEWPEFARELFQAFRTPDVGRELIIDYNAFIEIILPKFVVRP
LTEEEMDHYREPFLKPEWREPLWRFPNELPINGEPADIWALVEAYMNWLHQSPVPKLLFW
GTPGVLIPPAEAARLAESLPNLKTVFIGPGLHYLQEDNPDLIGSEIARWLPALHHHHHH
Primary citation
Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning. Kunka, A., Marques, S.M., Havlasek, M. et al. ACS Catal (2023) 13:12506-12518. DOI 10.1021/acscatal.3c02575 · PubMed
Other PDB entries of the same protein (UniProt P0A3G4 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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