6ghw

Substituting the prolines of 4-oxalocrotonate tautomerase with non-canonical analogue (2S)-3,4-dehydroproline

Method: X-RAY DIFFRACTION D_max: 77.9 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

2-hydroxymuconate tautomerase

Pseudomonas putida

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 6 PDB declaration: hexameric（6） Consistent with protein copy count	Chain A； UniProt 3–63 Chain B； UniProt 3–63	Non-standard monomer：Yes (specific site not provided by mmCIF)	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；289 K；88% of 1-45 Morpheus condition (0.12M Alcohols, 0.1M Tris (base), BICINE pH 8.5, 50% v/v Precipitant mix composed of 40% v/v PEG 500 MME; 20 % w/v PEG 20000). protein concentration 6 mg/ml n 0.1M PCTP buffer pH 7.0	Resolution 2.30 Å R-free 0.320
2	Protein homooligomer Homooligomer Protein × 6 PDB declaration: hexameric（6） Consistent with protein copy count	Chain C； UniProt 3–63	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；289 K；88% of 1-45 Morpheus condition (0.12M Alcohols, 0.1M Tris (base), BICINE pH 8.5, 50% v/v Precipitant mix composed of 40% v/v PEG 500 MME; 20 % w/v PEG 20000). protein concentration 6 mg/ml n 0.1M PCTP buffer pH 7.0	Resolution 2.30 Å R-free 0.320

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 6GHW	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BJP CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY 2-OXO-3-PENTYNOATE AT 2.4 ANGSTROMS RESOLUTION Deposited 1998-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa） Chain B 1–62（62 aa）	Not recorded	OXP 2-OXO-3-PENTENOIC ACID × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å R-free 0.244
1BJP CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY 2-OXO-3-PENTYNOATE AT 2.4 ANGSTROMS RESOLUTION Deposited 1998-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain C 1–62（62 aa） Chain D 1–62（62 aa）	Not recorded	OXP 2-OXO-3-PENTENOIC ACID × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å R-free 0.244
1BJP CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY 2-OXO-3-PENTYNOATE AT 2.4 ANGSTROMS RESOLUTION Deposited 1998-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain E 1–62（62 aa）	Not recorded	OXP 2-OXO-3-PENTENOIC ACID × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å R-free 0.244
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa） Chain B 1–62（62 aa） Chain C 1–62（62 aa） Chain D 1–62（62 aa） Chain E 1–62（62 aa） Chain F 1–62（62 aa）	Mutation：L8R Mutation：L8R Mutation：L8R Mutation：L8R Mutation：L8R Mutation：L8R	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa） Chain B 1–62（62 aa）	Mutation：L8R Mutation：L8R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain E 1–62（62 aa） Chain F 1–62（62 aa）	Mutation：L8R Mutation：L8R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–62（62 aa） Chain B 1–62（62 aa）	Mutation：L8R Mutation：L8R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 1–62（62 aa） Chain F 1–62（62 aa）	Mutation：L8R Mutation：L8R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
2FM7 Evolution of Enzymatic Activity in the Tautomerase Superfamily: Mechanistic and Structural Consequences of the L8R Mutation in 4-Oxalocrotonate Tautomerase Deposited 2006-01-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–62（62 aa） Chain D 1–62（62 aa）	Mutation：L8R Mutation：L8R	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；3 microlitres of protein (20 mg/mL solution in 10 mM Tris-Cl, pH 7.0) mixed with an equal volume of reservoir buffer [30% O-(2-aminopropyl)-O-(2-methoxyethyl)polypropylene glycol 500, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, and 50 mM CsCl]. The resulting mixture was allowed to equilibrate against 50 microlitres of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.80 Å R-free 0.301
4OTA 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, ORTHORHOMBIC CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa） Chain B 1–62（62 aa） Chain C 1–62（62 aa） Chain D 1–62（62 aa） Chain E 1–62（62 aa） Chain F 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.75 Å R-free 0.266
4OTA 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, ORTHORHOMBIC CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 1–62（62 aa） Chain H 1–62（62 aa） Chain I 1–62（62 aa） Chain J 1–62（62 aa） Chain K 1–62（62 aa） Chain L 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.75 Å R-free 0.266
4OTA 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, ORTHORHOMBIC CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 1–62（62 aa） Chain N 1–62（62 aa） Chain O 1–62（62 aa） Chain P 1–62（62 aa） Chain Q 1–62（62 aa） Chain R 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.75 Å R-free 0.266
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa） Chain B 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain C 1–62（62 aa） Chain D 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain E 1–62（62 aa） Chain F 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 1–62（62 aa） Chain H 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain I 1–62（62 aa） Chain J 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTB 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, RHOMBOHEDRAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain K 1–62（62 aa） Chain L 1–62（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.50 Å R-free 0.258
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 1–62（62 aa） Chain C 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain D 1–62（62 aa） Chain E 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain F 1–62（62 aa） Chain G 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain H 1–62（62 aa） Chain I 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain B 1–62（62 aa） Chain C 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain F 1–62（62 aa） Chain G 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4OTC 4-OXALOCROTONATE TAUTOMERASE OBSERVED AS AN OCTODECAMER, TRIGONAL CRYSTAL FORM Deposited 1998-10-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain D 1–62（62 aa） Chain E 1–62（62 aa）	Not recorded	SO4 SULFATE ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.28 Å R-free 0.265
4X19 Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom Deposited 2014-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–63（62 aa） Fragment：UNP residues 2-263 Chain B 2–63（62 aa） Fragment：UNP residues 2-263 Chain C 2–63（62 aa） Fragment：UNP residues 2-263 Chain D 2–63（62 aa） Fragment：UNP residues 2-263 Chain E 2–63（62 aa） Fragment：UNP residues 2-263 Chain F 2–63（62 aa） Fragment：UNP residues 2-263	Not recorded	NCO COBALT HEXAMMINE(III) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350	Resolution 1.94 Å R-free 0.289
4X19 Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–63（62 aa） Fragment：UNP residues 2-263 Chain H 2–63（62 aa） Fragment：UNP residues 2-263 Chain I 2–63（62 aa） Fragment：UNP residues 2-263 Chain J 2–63（62 aa） Fragment：UNP residues 2-263 Chain K 2–63（62 aa） Fragment：UNP residues 2-263 Chain L 2–63（62 aa） Fragment：UNP residues 2-263	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350	Resolution 1.94 Å R-free 0.289
4X19 Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 2–63（62 aa） Fragment：UNP residues 2-263 Chain N 2–63（62 aa） Fragment：UNP residues 2-263 Chain O 2–63（62 aa） Fragment：UNP residues 2-263 Chain P 2–63（62 aa） Fragment：UNP residues 2-263 Chain Q 2–63（62 aa） Fragment：UNP residues 2-263 Chain R 2–63（62 aa） Fragment：UNP residues 2-263	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350	Resolution 1.94 Å R-free 0.289
4X19 Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain S 2–63（62 aa） Fragment：UNP residues 2-263 Chain T 2–63（62 aa） Fragment：UNP residues 2-263 Chain U 2–63（62 aa） Fragment：UNP residues 2-263 Chain V 2–63（62 aa） Fragment：UNP residues 2-263 Chain W 2–63（62 aa） Fragment：UNP residues 2-263 Chain X 2–63（62 aa） Fragment：UNP residues 2-263	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350	Resolution 1.94 Å R-free 0.289
4X19 Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain Y 2–63（62 aa） Fragment：UNP residues 2-263 Chain Z 2–63（62 aa） Fragment：UNP residues 2-263 Chain a 2–63（62 aa） Fragment：UNP residues 2-263 Chain b 2–63（62 aa） Fragment：UNP residues 2-263 Chain c 2–63（62 aa） Fragment：UNP residues 2-263 Chain d 2–63（62 aa） Fragment：UNP residues 2-263	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350	Resolution 1.94 Å R-free 0.289
4X1C Crystal structure of 4-OT from Pseudomonas putida mt-2 with an enamine adduct on the N-terminal proline at 1.7 Angstrom resolution Deposited 2014-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–63（62 aa） Chain B 2–63（62 aa） Chain C 2–63（62 aa） Chain D 2–63（62 aa） Chain E 2–63（62 aa） Chain F 2–63（62 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	NCO COBALT HEXAMMINE(III) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350, co-crystallised with Acetaldehyde	Resolution 1.70 Å R-free 0.227
4X1C Crystal structure of 4-OT from Pseudomonas putida mt-2 with an enamine adduct on the N-terminal proline at 1.7 Angstrom resolution Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–63（62 aa） Chain H 2–63（62 aa） Chain I 2–63（62 aa） Chain J 2–63（62 aa） Chain K 2–63（62 aa） Chain L 2–63（62 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350, co-crystallised with Acetaldehyde	Resolution 1.70 Å R-free 0.227
4X1C Crystal structure of 4-OT from Pseudomonas putida mt-2 with an enamine adduct on the N-terminal proline at 1.7 Angstrom resolution Deposited 2014-11-24	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 2–63（62 aa） Chain N 2–63（62 aa） Chain O 2–63（62 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350, co-crystallised with Acetaldehyde	Resolution 1.70 Å R-free 0.227
5CLN Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–58（57 aa） Fragment：UNP residues 2-58 Chain B 2–58（57 aa） Fragment：UNP residues 2-58 Chain C 2–58（57 aa） Fragment：UNP residues 2-58 Chain D 2–58（57 aa） Fragment：UNP residues 2-58 Chain E 2–58（57 aa） Fragment：UNP residues 2-58 Chain F 2–58（57 aa） Fragment：UNP residues 2-58	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M sodium formate, 0.1 M Bis-Tris Propane, 20% PEG 3350	Resolution 2.71 Å R-free 0.263
5CLN Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–58（57 aa） Fragment：UNP residues 2-58 Chain H 2–58（57 aa） Fragment：UNP residues 2-58 Chain I 2–58（57 aa） Fragment：UNP residues 2-58	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M sodium formate, 0.1 M Bis-Tris Propane, 20% PEG 3350	Resolution 2.71 Å R-free 0.263
5CLN Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain J 2–58（57 aa） Fragment：UNP residues 2-58 Chain K 2–58（57 aa） Fragment：UNP residues 2-58 Chain L 2–58（57 aa） Fragment：UNP residues 2-58	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M sodium formate, 0.1 M Bis-Tris Propane, 20% PEG 3350	Resolution 2.71 Å R-free 0.263
5CLN Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain J 2–58（57 aa） Fragment：UNP residues 2-58 Chain K 2–58（57 aa） Fragment：UNP residues 2-58 Chain L 2–58（57 aa） Fragment：UNP residues 2-58	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M sodium formate, 0.1 M Bis-Tris Propane, 20% PEG 3350	Resolution 2.71 Å R-free 0.263
5CLN Crystal structure of a 4-oxalocrotonate tautomerase mutant at 2.7 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain J 2–58（57 aa） Fragment：UNP residues 2-58 Chain K 2–58（57 aa） Fragment：UNP residues 2-58 Chain L 2–58（57 aa） Fragment：UNP residues 2-58	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M sodium formate, 0.1 M Bis-Tris Propane, 20% PEG 3350	Resolution 2.71 Å R-free 0.263
5CLO Crystal structure of a 4-oxalocrotonate tautomerase mutant in complex with nitrostyrene at 2.3 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–60（59 aa） Fragment：UNP residues 2-60 Chain B 2–60（59 aa） Fragment：UNP residues 2-60 Chain C 2–60（59 aa） Fragment：UNP residues 2-60 Chain D 2–60（59 aa） Fragment：UNP residues 2-60 Chain E 2–60（59 aa） Fragment：UNP residues 2-60 Chain F 2–60（59 aa） Fragment：UNP residues 2-60	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1 M PCTP buffer, 25% PEG 1500, 5 mM nitrostyrene, 5 % (v/v) DMSO	Resolution 2.30 Å R-free 0.276
5CLO Crystal structure of a 4-oxalocrotonate tautomerase mutant in complex with nitrostyrene at 2.3 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–60（59 aa） Fragment：UNP residues 2-60 Chain H 2–60（59 aa） Fragment：UNP residues 2-60 Chain I 2–60（59 aa） Fragment：UNP residues 2-60 Chain J 2–60（59 aa） Fragment：UNP residues 2-60 Chain K 2–60（59 aa） Fragment：UNP residues 2-60 Chain L 2–60（59 aa） Fragment：UNP residues 2-60	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1 M PCTP buffer, 25% PEG 1500, 5 mM nitrostyrene, 5 % (v/v) DMSO	Resolution 2.30 Å R-free 0.276
5CLO Crystal structure of a 4-oxalocrotonate tautomerase mutant in complex with nitrostyrene at 2.3 Angstrom Deposited 2015-07-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 2–60（59 aa） Fragment：UNP residues 2-60 Chain N 2–60（59 aa） Fragment：UNP residues 2-60 Chain O 2–60（59 aa） Fragment：UNP residues 2-60 Chain P 2–60（59 aa） Fragment：UNP residues 2-60 Chain Q 2–60（59 aa） Fragment：UNP residues 2-60 Chain R 2–60（59 aa） Fragment：UNP residues 2-60	Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A Mutation：M45Y, F50A	NS8 trans beta nitrostyrene × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1 M PCTP buffer, 25% PEG 1500, 5 mM nitrostyrene, 5 % (v/v) DMSO	Resolution 2.30 Å R-free 0.276
5TIG CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD Deposited 2016-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–63（62 aa） Chain B 2–63（62 aa） Chain C 2–63（62 aa） Chain D 2–63（62 aa） Chain E 2–63（62 aa） Chain F 2–63（62 aa）	Not recorded	7DH (3E)-5-hydroxy-2-oxopent-3-enoic acid × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate	Resolution 2.70 Å R-free 0.254
5TIG CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD Deposited 2016-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–63（62 aa） Chain H 2–63（62 aa） Chain I 2–63（62 aa） Chain J 2–63（62 aa） Chain K 2–63（62 aa） Chain L 2–63（62 aa）	Not recorded	7DH (3E)-5-hydroxy-2-oxopent-3-enoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate	Resolution 2.70 Å R-free 0.254
5TIG CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD Deposited 2016-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 2–63（62 aa） Chain N 2–63（62 aa） Chain O 2–63（62 aa） Chain P 2–63（62 aa） Chain Q 2–63（62 aa） Chain R 2–63（62 aa）	Not recorded	7DH (3E)-5-hydroxy-2-oxopent-3-enoic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate	Resolution 2.70 Å R-free 0.254
5TIG CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD Deposited 2016-10-02	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain S 2–63（62 aa） Chain T 2–63（62 aa） Chain U 2–63（62 aa） Chain V 2–63（62 aa） Chain W 2–63（62 aa） Chain X 2–63（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate	Resolution 2.70 Å R-free 0.254
5TIG CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD Deposited 2016-10-02	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain Y 2–63（62 aa） Chain Z 2–63（62 aa） Chain a 2–63（62 aa） Chain b 2–63（62 aa） Chain c 2–63（62 aa） Chain d 2–63（62 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate	Resolution 2.70 Å R-free 0.254
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1 NO3 NITRATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain M 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain N 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain O 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 2 NO3 NITRATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 2 NO3 NITRATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6BGN Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate Deposited 2017-10-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 2–61（60 aa）	Not recorded	6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；100 mM MES, pH 6.5, with 20% PEG 4600 (w/v), and 0.1 M sodium nitrate	Resolution 1.51 Å R-free 0.169
6FPS Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A Deposited 2018-02-12	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–63（62 aa） Chain B 2–63（62 aa） Chain C 2–63（62 aa） Chain D 2–63（62 aa） Chain E 2–63（62 aa） Chain F 2–63（62 aa）	Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M bistris-propane HCl, pH 7.0	Resolution 1.90 Å R-free 0.222
6FPS Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A Deposited 2018-02-12	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain G 2–63（62 aa） Chain H 2–63（62 aa） Chain I 2–63（62 aa） Chain J 2–63（62 aa） Chain K 2–63（62 aa） Chain L 2–63（62 aa）	Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M bistris-propane HCl, pH 7.0	Resolution 1.90 Å R-free 0.222
6FPS Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A Deposited 2018-02-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain M 2–63（62 aa） Chain N 2–63（62 aa） Chain O 2–63（62 aa） Chain P 2–63（62 aa） Chain Q 2–63（62 aa） Chain R 2–63（62 aa）	Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A Mutation：L8Y, M45Y, F50A	PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M bistris-propane HCl, pH 7.0	Resolution 1.90 Å R-free 0.222
9HZI X-ray Crystallographic Structure of 4-OT (F11) in complex with 2-Hydroxycinnamaldehyde Deposited 2025-01-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 2–63（62 aa） Chain B 2–63（62 aa） Chain C 2–63（62 aa）	Not recorded	A1IZH (1~{Z},2~{S})-1-[(~{E})-3-(2-hydroxyphenyl)prop-2-enylidene]-1$l^{4}-azolidine-2-carbaldehyde × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；Reservoir Volume = 500 microliter Reservoir Composition PEG 2000 (15%) Urea (13 mM) Bis-Tris pH 7.0 (0.1 M) Drop Preparation 2-Hydroxycinnamaldehyde was saturated in 5mM KH2PO4 pH 7.3. 4-OT (F11) was diluted from the storage stock (104.6 mg/mL) to the working stock (16mg/mL) using the above saturated solution. Drop Volume= 1microliter protein solution (protein in 5mM KH2PO4 pH 7.3 (16 mg/ml) + 1microliter precipitant solution Drop Composition PEG 2000 (7.5%) Urea (6.5 mM) Bis-Tris pH 7.0 (0.05 M) Guanidine Hydrochloride (0.08 M)	Resolution 2.27 Å R-free 0.275

13 other PDB entries and 66 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	4OT1_PSEPU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–62； UniProt 3–63 Author chain B； PDBConstruct 2–62； UniProt 3–63 Author chain C； PDBConstruct 2–62； UniProt 3–63

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	6ghw
Deposition date deposition_date	2018-05-09
Structure title title	Substituting the prolines of 4-oxalocrotonate tautomerase with non-canonical analogue (2S)-3,4-dehydroproline
Keywords keywords	non-canonical amino acid, (2S)-3, 4-dehydroproline, Isomerase; ISOMERASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	21.80 Å
Radius of gyration Rg (electron density) rg_electron	21.31 Å
Forward intensity I(0) i0	6514590.00
Molecular weight molecular_weight	18523.0 kDa
Excluded volume excluded_volume	23210 Å³
Envelope volume envelope_volume	30801 Å³
Hydration-shell volume shell_volume	13713 Å³
Envelope diameter envelope_diameter	78.3 Å
Shell Rg shell_rg	25.28 Å
Envelope Rg envelope_rg	21.56 Å
Shape Rg shape_rg	21.29 Å
Total Rg total_rg	22.02 Å
Total atoms total_atoms	1300
Residues n_residues	165
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	77.9 Å
Rg (real space) rg_real	22.04 Å
Rg uncertainty (real space) rg_real_error	0.79 Å
I(0) (real space) i0_real	6.5150e+06
I(0) uncertainty (real space) i0_real_error	9.6340e+04
Rg (reciprocal space) rg_reciprocal	22.00 Å
I(0) (reciprocal space) i0_reciprocal	6514000.0000
Solution quality estimate total_estimate	0.8090
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	19.8 Å
Skewness Skewness skewness	0.550
Kurtosis Kurtosis kurtosis	-0.102
Angular range angular_range	— – 0.3650 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	829000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.691; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.572; Smooth: 0.869

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	2-hydroxymuconate tautomerase
Molecular weight formula_weight	6817.8 kDa
EC 编号 ec_number	5.3.2.6
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	1368

XIAQIHILEGRSDEQKETLIREVSEAISRSLDAXLTSVRVIITEMAKGHFGIGGELASKVRR

来源 Source

来源生物 organism	Pseudomonas putida
NCBI Class编号 ncbi_taxonomy_id	303
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	CALCIUM ION
Molecular weight formula_weight	40.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	68

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7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (3 domains)

Domain ID domain_id	d6ghwa_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.80 — Tautomerase/MIF
Superfamily Superfamily superfamily	d.80.1 — Tautomerase/MIF
Family Family family	d.80.1.1 — 4-oxalocrotonate tautomerase-like

Domain ID domain_id	d6ghwb_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.80 — Tautomerase/MIF
Superfamily Superfamily superfamily	d.80.1 — Tautomerase/MIF
Family Family family	d.80.1.1 — 4-oxalocrotonate tautomerase-like

Domain ID domain_id	d6ghwc_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.80 — Tautomerase/MIF
Superfamily Superfamily superfamily	d.80.1 — Tautomerase/MIF
Family Family family	d.80.1.1 — 4-oxalocrotonate tautomerase-like

CATH v4.4 (3 domains)

Domain ID domain_id	6ghwA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	429 — Macrophage Migration Inhibitory Factor
Homologous superfamily homologous superfamily	10 — Macrophage Migration Inhibitory Factor

Domain ID domain_id	6ghwB00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	429 — Macrophage Migration Inhibitory Factor
Homologous superfamily homologous superfamily	10 — Macrophage Migration Inhibitory Factor

Domain ID domain_id	6ghwC00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	429 — Macrophage Migration Inhibitory Factor
Homologous superfamily homologous superfamily	10 — Macrophage Migration Inhibitory Factor

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8. Citations (1)

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Unit-cell length a length_a	85.296 Å
Unit-cell length b length_b	85.296 Å
Unit-cell length c length_c	155.463 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	54

Space group space_group	H 3 2
Space-group number int_tables_number	155
Crystal system crystal_system	—

Resolution resolution	2.300 Å
Low-resolution limit resolution_low	35.934 Å
R factor r_factor	0.2897
R_work r_work	0.2880
R_free r_free	0.3197

fit	/app/data/saxs_computation/gh/6ghw/6ghw.fit
pddf	/app/data/pr_computation/gh/6ghw/6ghw.pr.out
profile	/app/data/saxs_computation/gh/6ghw/6ghw.dat