UniProt P0A3G3
Haloalkane dehalogenase (P0A3G3)
Haloalkane dehalogenase (UniProt P0A3G3), EC 3.8.1.5: 62 experimental structures and 1 predicted model on GenesisL1, 20 ligands bound, 74 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P0A3G3
- Protein
- Haloalkane dehalogenase
- EC
- 3.8.1.5
- Experimental structures
- 62
- Predicted models
- 1
- Ligands
- 20
- Pockets
- 74 · 26 records with a druggable one
Structures
63 records of P0A3G3 in the MolNFT archive: 62 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 3FWH | Structure of haloalkane dehalogenase mutant Dha15 (I135F/C176Y) from Rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 3FWH | Structure of haloalkane dehalogenase mutant DHA15 (I135F/C176Y) from rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 3G9X | Structure of haloalkane dehalogenase DhaA14 mutant I135F from Rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 3G9X | Structure of haloalkane dehalogenase DHAA14 mutant I135F from rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 4HZG | Structure of haloalkane dehalogenase DhaA from Rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 4HZG | Structure of haloalkane dehalogenase dhaa from rhodococcus rhodochrous | x-ray diffraction | A | — | — |
| 4KAA | Crystal structure of the halotag2 protein at the resolution 2.3A, Northeast Structural Genomics… | x-ray diffraction | A, B | — | — |
| 4KAA | Crystal structure of the HALOTAG2 protein at the resolution 2.3A, northeast structural genomics… | x-ray diffraction | A, B | — | — |
| 4KAC | X-Ray Structure of the complex HaloTag2 with HALTS. Northeast Structural Genomics Consortium (NESG)… | x-ray diffraction | A, B | — | — |
| 4KAC | X-ray structure of the complex HALOTAG2 with halts. northeast structural genomics consortium (nesg)… | x-ray diffraction | A, B | — | — |
| 4KAF | Crystal Structure of Haloalkane dehalogenase HaloTag7 at the resolution 1.5A, Northeast Structural… | x-ray diffraction | A, B | — | — |
| 4KAF | Crystal structure of haloalkane dehalogenase HALOTAG7 at the resolution 1.5A, northeast structural… | x-ray diffraction | A, B | — | — |
| 4KAJ | X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast Structural… | x-ray diffraction | A | — | — |
| 4KAJ | X-ray structure of the complex of haloalkane dehalogenase HALOTAG7 with halts, northeast structural… | x-ray diffraction | A | — | — |
| 4WCV | Haloalkane dehalogenase DhaA mutant from Rhodococcus rhodochrous (T148L+G171Q+A172V+C176G) | x-ray diffraction | A | — | — |
| 4WCV | Haloalkane dehalogenase dhaa mutant from rhodococcus rhodochrous (T148L+G171Q+A172V+C176G) | x-ray diffraction | A | — | — |
| 5Y2X | Crystal structure of apo-HaloTag (M175C) | x-ray diffraction | A | CL | 1 (best 0.71) |
| 5Y2X | Crystal structure of apo-halotag (M175C) | x-ray diffraction | A | CL | — |
| 5Y2Y | Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand | x-ray diffraction | A, B | 8LL, CL | — |
| 5Y2Y | Crystal structure of halotag (M175C) complexed with dansyl-PEG2- halotag ligand | x-ray diffraction | A, B | 8LL, CL | — |
| 6Y7A | X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a… | x-ray diffraction | A | OEH, CL | 1 (best 0.70) |
| 6Y7A | X-ray structure of the haloalkane dehalogenase HALOTAG7 labeled with a… | x-ray diffraction | A | OEH, CL | — |
| 6Y7B | X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine… | x-ray diffraction | A, B, C, D, E | OEK, CL | — |
| 6Y7B | X-ray structure of the haloalkane dehalogenase HALOTAG7 labeled with a chloroalkane-carbopyronine… | x-ray diffraction | A, B, C, D, E | OEK, CL | — |
| 6ZCC | X-ray structure of the Haloalkane dehalogenase HOB (HaloTag7-based Oligonucleotide Binder) labeled… | x-ray diffraction | A | OEH, CA | 1 (best 0.73) |
| 6ZCC | X-ray structure of the haloalkane dehalogenase hob (HALOTAG7-based oligonucleotide binder) labeled… | x-ray diffraction | A | OEH, CA | — |
| 6ZVU | X-ray structure of the haloalkane dehalogenase HALOTAG7-P174L labeled with a… | x-ray diffraction | A | OEH, CL | 1 (best 0.70) |
| 6ZVU | X-ray structure of the haloalkane dehalogenase HALOTAG7-P174L labeled with a… | x-ray diffraction | A | OEH, CL | — |
| 6ZVV | X-ray structure of the haloalkane dehalogenase HALOTAG7-P174W labeled with a… | x-ray diffraction | A, B, C, D | OEH, CL, CA | — |
| 6ZVW | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H labeled with a… | x-ray diffraction | A, B | OEH, CL | 3 (best 0.75) |
| 6ZVW | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H labeled with a… | x-ray diffraction | A, B | OEH, CL | — |
| 6ZVX | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174L labeled with a… | x-ray diffraction | A | OEH, CL | 1 (best 0.71) |
| 6ZVX | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174L labeled with a… | x-ray diffraction | A | OEH, CL | — |
| 6ZVY | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174R labeled with a… | x-ray diffraction | A, B | OEH, CL | 2 (best 0.74) |
| 6ZVY | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165H-P174R labeled with a… | x-ray diffraction | A, B | OEH, CL | — |
| 7OND | HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye | x-ray diffraction | A, B | VF2, CL, MG | — |
| 7OND | Halotag engineering for enhanced fluorogenicity and kinetics with a styrylpyridine dye | x-ray diffraction | A, B | VF2, CL, MG | — |
| 7OO4 | HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye | x-ray diffraction | A | CL, VF2 | 2 (best 0.66) |
| 7OO4 | Halotag engineering for enhanced fluorogenicity and kinetics with a styrylpyridine dye | x-ray diffraction | A | CL, VF2 | — |
| 7PCW | X-ray structure of the haloalkane dehalogenase HALOTAG7-M175W labeled with a… | x-ray diffraction | A, B, C, D | OEH, CL | 11 (best 0.70) |
| 7PCW | X-ray structure of the haloalkane dehalogenase HALOTAG7-M175W labeled with a… | x-ray diffraction | A, B, C, D | OEH, CL | — |
| 7PCX | X-ray structure of the haloalkane dehalogenase HALOTAG7-Q165W labeled with a… | x-ray diffraction | A, B, C, D, E, F | OEH, CL | — |
| 7WAM | Crystal structure of HaloTag complexed with VL1 | x-ray diffraction | A | 8MH, CL | 1 (best 0.68) |
| 7WAM | Crystal structure of halotag complexed with VL1 | x-ray diffraction | A | 8MH, CL | — |
| 7WAN | Crystal structure of HaloTag complexed with UL2 | x-ray diffraction | A | 8MS, CL | — |
| 7WAN | Crystal structure of halotag complexed with UL2 | x-ray diffraction | A | 8MS, CL | — |
| 7ZBA | HaloTag with Me-TRaQ-G ligand | x-ray diffraction | A, B | IL7, CL | 1 (best 0.79) |
| 7ZBB | HaloTag with TRaQ-G-ctrl ligand | x-ray diffraction | A, B | ILJ, CL | 4 (best 0.75) |
| 7ZBD | HaloTag with TRaQ-G ligand | x-ray diffraction | A, B | ILQ, CL, ILU | 3 (best 0.78) |
| 7ZIV | X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane… | x-ray diffraction | A | OEH, CL | 1 (best 0.78) |
| 7ZIW | X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide… | x-ray diffraction | A, B | IYE | 2 (best 0.77) |
| 7ZIX | X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide… | x-ray diffraction | A, B | IYU | 3 (best 0.75) |
| 7ZIY | X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a… | x-ray diffraction | A, B | IYI, CA | 3 (best 0.77) |
| 7ZIZ | X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol… | x-ray diffraction | A | IYL, CL | 1 (best 0.72) |
| 7ZJ0 | X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide… | x-ray diffraction | A, B | IYO | 3 (best 0.76) |
| 8B6O | X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156… | x-ray diffraction | A | CL | 2 (best 0.65) |
| 8B6P | X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 154-156… | x-ray diffraction | A, B | CL | 4 (best 0.73) |
| 8B6Q | X-ray structure of the haloalkane dehalogenase HaloTag7 with an insertion of Calmodulin-M13 fusion… | x-ray diffraction | A | CL, CA | 5 (best 0.71) |
| 8B6R | X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3… | x-ray diffraction | A | PJI, CL, MG | 1 (best 0.70) |
| 8B6S | X-ray structure of the haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP… | x-ray diffraction | A, B | OEH, CL | 10 (best 0.79) |
3 records more on the page itself.
Ligands
- CL · Chloride ion · in 40 records
- OEH · [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy) ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino) xanthen-3-ylidene]-dimethyl-azanium · in 19 records
- CA · Calcium ion · in 5 records
- VF2 · 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline · in 4 records
- MG · Magnesium ion · in 3 records
- 8LL · 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy) ethyl]naphthalene-1-sulfonamide · in 2 records
- 8MH · 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene) benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy) ethyl]propanamide · in 2 records
- 8MS · (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol · in 2 records
- OEK · 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid · in 2 records
- IL7 · 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide · in 1 record
- ILJ · (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium · in 1 record
- ILQ · (10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide · in 1 record
- ILU · [7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium · in 1 record
- IYE · [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium · in 1 record
- IYI · [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium · in 1 record
- IYL · [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium · in 1 record
- IYO · [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium · in 1 record
- IYU · [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium · in 1 record
- PJI · ~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide · in 1 record
- XSR · 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium · in 1 record
Experiment against prediction
- 7ZBA chain B against the predicted model P0A3G3: TM-score 1.00, RMSD 0.34 Å
- 7ZBB chain A against the predicted model P0A3G3: TM-score 1.00, RMSD 0.37 Å
- 4KAF chain B against the predicted model P0A3G3: TM-score 0.98, RMSD 0.37 Å
- 4KAF chain B against the predicted model P0A3G3: TM-score 0.98, RMSD 0.37 Å
- 6ZVV chain B against the predicted model P0A3G3: TM-score 1.00, RMSD 0.39 Å
- 7ZBA chain A against the predicted model P0A3G3: TM-score 1.00, RMSD 0.38 Å
- 7WAN chain A against the predicted model P0A3G3: TM-score 1.00, RMSD 0.39 Å
- 7WAN chain A against the predicted model P0A3G3: TM-score 1.00, RMSD 0.39 Å
- 7ZBD chain B against the predicted model P0A3G3: TM-score 1.00, RMSD 0.40 Å
- 3FWH chain A against the predicted model P0A3G3: TM-score 0.98, RMSD 0.30 Å
Elsewhere
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