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2lle

Computational design of an eight-stranded (beta/alpha)-barrel from fragments of different folds

Method: SOLUTION NMR Dmax: 59.7 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Chemotaxis protein CheY, Imidazole glycerol phosphate synthase subunit HisF chimera

Thermotoga maritima

UniProt Q56312

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 1–11 Chain A； UniProt 34–103 Mutation：R4I, D78G, I95L, L201A,V213G No other associated polymer SOLUTION NMR NMR measurement conditions：pH 7.5；313 K；Ionic strength (raw mmCIF value) 350；Pressure ambient NMR sample composition：0.5 mM [U-100% 15N] CheYHisF-sfr_RM, 50 mM potassium phosphate, 300 mM potassium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O NMR sample composition：0.5 mM [U-100% 13C; U-100% 15N] CheYHisF-sfr_RM, 50 mM potassium phosphate, 300 mM potassium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O Resolution not provided

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 2LLE Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1TMY CHEY FROM THERMOTOGA MARITIMA (APO-I) Deposited 1997-05-16 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–120（120 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；PROTEIN WAS CRYSTALLIZED FROM 0.1M TRIS BUFFER (PH 8.5) AND 1.8M AMMONIUM PHOSPHATE
Resolution 1.90 Å
1U0S Chemotaxis kinase CheA P2 domain in complex with response regulator CheY from the thermophile thermotoga maritima Deposited 2004-07-14 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain Y 2–119（118 aa） Fragment：response regulatory domain, CheY response regulator
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；25-30% PEG 12K, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 1.90 Å R-free 0.253
2TMY CHEY FROM THERMOTOGA MARITIMA (APO-II) Deposited 1997-05-19 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–120（120 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；0.2M AMMONIUM SULFATE, 0.1M ACETATE BUFFER (PH 4.6), 30% PEG 4000, 15MM MGCL2
Resolution 2.30 Å
3TMY CHEY FROM THERMOTOGA MARITIMA (MN-III) Deposited 1997-06-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–120（120 aa）
Not recorded MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；0.2M AMMONIUM SULFATE, 0.1M HEPES BUFFER (PH 7.0), 25% PEG 4000, 15MM MANGANESE CHLORIDE
Resolution 2.20 Å
3TMY CHEY FROM THERMOTOGA MARITIMA (MN-III) Deposited 1997-06-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–120（120 aa）
Not recorded MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；0.2M AMMONIUM SULFATE, 0.1M HEPES BUFFER (PH 7.0), 25% PEG 4000, 15MM MANGANESE CHLORIDE
Resolution 2.20 Å
4IGA The crystal structure of an activated Thermotoga maritima CheY with N-terminal region of FliM Deposited 2012-12-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–120（120 aa）
Not recorded MG MAGNESIUM ION × 1 BEF BERYLLIUM TRIFLUORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；30% (w/v) PEG 4000, 0.1M TRIS pH 8.5, 0.2M sodium acetate, 0.2M lithium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.73 Å R-free 0.276
4QYW Structure of phosphono-CheY from T.maritima Deposited 2014-07-25 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–120（119 aa）
Mutation：D54(CYQ), C81A 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, HANGING DROP；pH 5.5；298 K；100mM acetate, pH 5.5, 350 uM Sc(ClO4)3, 0.02% azide, 150 mM sodium malonate, 19% PeEG 6000., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.60 Å R-free 0.268
4TMY CHEY FROM THERMOTOGA MARITIMA (MG-IV) Deposited 1997-06-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–120（120 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；0.2M AMMONIUM SULFATE, 0.1M HEPES BUFFER (PH 7.0), 25% PEG 4000, 15MM MAGNESIUM CHLORIDE
Resolution 2.80 Å
4TMY CHEY FROM THERMOTOGA MARITIMA (MG-IV) Deposited 1997-06-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–120（120 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；0.2M AMMONIUM SULFATE, 0.1M HEPES BUFFER (PH 7.0), 25% PEG 4000, 15MM MAGNESIUM CHLORIDE
Resolution 2.80 Å
6C40 CheY41PyTyrD54K from Thermotoga maritima Deposited 2018-01-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 2–119（118 aa）
Chain D 2–119（118 aa）
Mutation：E41PyTyr, D54K Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：E41PyTyr, D54K Non-standard monomer：Yes (specific site not provided by mmCIF) CU COPPER (II) ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；HEPES pH 7, ammonium sulfate, PEG 4000
Resolution 2.70 Å R-free 0.295
8Q52 A PBP-like protein built from fragments of different folds Deposited 2023-08-08 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–105（101 aa）
Not recorded SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；30% PEG 4000, 0.1M Tris.HCl, 0.3M Li sulfate
Resolution 2.15 Å R-free 0.253

9 other PDB entries and 11 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CHEY_THEMA
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–11； UniProt 1–11 Author chain A； PDBConstruct 12–81； UniProt 34–103

Chemotaxis protein CheY, Imidazole glycerol phosphate synthase subunit HisF chimera

Thermotoga maritima

UniProt Q9X0C6

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 103–247 Mutation：R4I, D78G, I95L, L201A,V213G No other associated polymer SOLUTION NMR NMR measurement conditions：pH 7.5；313 K；Ionic strength (raw mmCIF value) 350；Pressure ambient NMR sample composition：0.5 mM [U-100% 15N] CheYHisF-sfr_RM, 50 mM potassium phosphate, 300 mM potassium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O NMR sample composition：0.5 mM [U-100% 13C; U-100% 15N] CheYHisF-sfr_RM, 50 mM potassium phosphate, 300 mM potassium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O Resolution not provided

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 2LLE Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1GPW Structural evidence for ammonia tunneling across the (beta/alpha)8 barrel of the imidazole glycerol phosphate synthase bienzyme complex. Deposited 2001-11-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Mutation：YES PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PROTEIN SOLUTION: 10 MM TRIS (PH 8.0), 1 MM DTT, 1 MM EDTA, 28.8 MG/ML PROTEIN COMPLEX. PRECIPITATE SOLUTION: 15 %[W/V] PEG-8000, 0.9 M AMMONIUM NITRATE, 0.1 M HEPES/HCL (PH 8.5), 10 MM DTT, 5% [V/V] MPD
Resolution 2.40 Å R-free 0.290
1GPW Structural evidence for ammonia tunneling across the (beta/alpha)8 barrel of the imidazole glycerol phosphate synthase bienzyme complex. Deposited 2001-11-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–253（253 aa）
Mutation：YES PO4 PHOSPHATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PROTEIN SOLUTION: 10 MM TRIS (PH 8.0), 1 MM DTT, 1 MM EDTA, 28.8 MG/ML PROTEIN COMPLEX. PRECIPITATE SOLUTION: 15 %[W/V] PEG-8000, 0.9 M AMMONIUM NITRATE, 0.1 M HEPES/HCL (PH 8.5), 10 MM DTT, 5% [V/V] MPD
Resolution 2.40 Å R-free 0.290
1GPW Structural evidence for ammonia tunneling across the (beta/alpha)8 barrel of the imidazole glycerol phosphate synthase bienzyme complex. Deposited 2001-11-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–253（253 aa）
Mutation：YES PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；PROTEIN SOLUTION: 10 MM TRIS (PH 8.0), 1 MM DTT, 1 MM EDTA, 28.8 MG/ML PROTEIN COMPLEX. PRECIPITATE SOLUTION: 15 %[W/V] PEG-8000, 0.9 M AMMONIUM NITRATE, 0.1 M HEPES/HCL (PH 8.5), 10 MM DTT, 5% [V/V] MPD
Resolution 2.40 Å R-free 0.290
1THF CYCLASE SUBUNIT OF IMIDAZOLEGLYCEROLPHOSPHATE SYNTHASE FROM THERMOTOGA MARITIMA Deposited 1998-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 1–253（253 aa） Fragment：CYCLASE SUBUNIT
Not recorded PO4 PHOSPHATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.8；pH 4.80
Resolution 1.45 Å R-free 0.214
1VH7 Crystal structure of a cyclase subunit of imidazolglycerolphosphate synthase Deposited 2003-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.224
2A0N Crystal structure of Imidazole glycerol phosphate synthase subunit hisF (EC 4.1.3.-) (tm1036) from Thermotoga maritima at 1.64 A resolution Deposited 2005-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–253（253 aa）
Not recorded IOD IODIDE ION × 7 PO4 PHOSPHATE ION × 1 UNL UNKNOWN LIGAND × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP, NANODROP；pH 6.9；273 K；0.2None Nal, 20.0% PEG-3350, No Buffer, pH 6.9, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 273K
Resolution 1.64 Å R-free 0.192
2W6R Crystal structure of an artificial (ba)8-barrel protein designed from identical half barrels Deposited 2008-12-18 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 123–245（123 aa） Fragment：RESIDUES 123-245 AND 123-253
Chain A 123–253（131 aa） Fragment：RESIDUES 123-245 AND 123-253
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；0.1 M TRIS-HCL PH 8.0, 12% W/V PEG 8000
Resolution 2.10 Å R-free 0.285
2WJZ Crystal structure of (HisH) K181A Y138A mutant of imidazoleglycerolphosphate synthase (HisH HisF) which displays constitutive glutaminase activity Deposited 2009-06-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；PEG8K 10-12%, 100 MM HEPES PH = 8.5 22.5MM NH4NO3 / NH4AC 5% (V/V) MPD 10 MM DTT 20 MM L-GLN PROT. CONC.= 12 MG/ML
Resolution 2.60 Å R-free 0.218
2WJZ Crystal structure of (HisH) K181A Y138A mutant of imidazoleglycerolphosphate synthase (HisH HisF) which displays constitutive glutaminase activity Deposited 2009-06-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；PEG8K 10-12%, 100 MM HEPES PH = 8.5 22.5MM NH4NO3 / NH4AC 5% (V/V) MPD 10 MM DTT 20 MM L-GLN PROT. CONC.= 12 MG/ML
Resolution 2.60 Å R-free 0.218
2WJZ Crystal structure of (HisH) K181A Y138A mutant of imidazoleglycerolphosphate synthase (HisH HisF) which displays constitutive glutaminase activity Deposited 2009-06-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；PEG8K 10-12%, 100 MM HEPES PH = 8.5 22.5MM NH4NO3 / NH4AC 5% (V/V) MPD 10 MM DTT 20 MM L-GLN PROT. CONC.= 12 MG/ML
Resolution 2.60 Å R-free 0.218
3OG3 Crystal structure of an artificial thermostable (BA)8-barrel protein from identical half barrels Deposited 2010-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 123–219（97 aa）
Chain A 99–219（121 aa）
Chain A 99–122（24 aa）
Mutation：A3R, Y22H, Y143H Mutation：A3R, Y22H, Y143H Mutation：A3R, Y22H, Y143H SO4 SULFATE ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2 M ammonium sulfate, 18% PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.08 Å R-free 0.196
3ZR4 STRUCTURAL EVIDENCE FOR AMMONIA TUNNELING ACROSS THE (BETA-ALPHA)8 BARREL OF THE IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE BIENZYME COMPLEX Deposited 2011-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Not recorded GOL GLYCEROL × 3 GLN GLUTAMINE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.258
3ZR4 STRUCTURAL EVIDENCE FOR AMMONIA TUNNELING ACROSS THE (BETA-ALPHA)8 BARREL OF THE IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE BIENZYME COMPLEX Deposited 2011-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–253（253 aa）
Not recorded GOL GLYCEROL × 2 GLN GLUTAMINE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.258
3ZR4 STRUCTURAL EVIDENCE FOR AMMONIA TUNNELING ACROSS THE (BETA-ALPHA)8 BARREL OF THE IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE BIENZYME COMPLEX Deposited 2011-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–253（253 aa）
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.258
4EWN Structure of HisF-D130V+D176V with bound rCdRP Deposited 2012-04-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–253（253 aa）
Mutation：D130V-D176V 0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.90 Å R-free 0.236
4FX7 Structure of Sym2 D9V+D55V+D130V+D176V Deposited 2012-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 123–219（97 aa）
Chain A 99–219（121 aa）
Chain A 99–122（24 aa）
Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V PI HYDROGENPHOSPHATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.08 Å R-free 0.233
4FX7 Structure of Sym2 D9V+D55V+D130V+D176V Deposited 2012-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 123–219（97 aa）
Chain B 99–219（121 aa）
Chain B 99–122（24 aa）
Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V PI HYDROGENPHOSPHATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.08 Å R-free 0.233
4FX7 Structure of Sym2 D9V+D55V+D130V+D176V Deposited 2012-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 123–219（97 aa）
Chain C 99–219（121 aa）
Chain C 99–122（24 aa）
Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V PI HYDROGENPHOSPHATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.08 Å R-free 0.233
4FX7 Structure of Sym2 D9V+D55V+D130V+D176V Deposited 2012-07-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 123–219（97 aa）
Chain D 99–219（121 aa）
Chain D 99–122（24 aa）
Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V Mutation：A3R, D9V, Y22H, D55V, D130V, Y143H, D176V PI HYDROGENPHOSPHATE ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.08 Å R-free 0.233
4J9J Structure of designed HisF Deposited 2013-02-16 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 97–216（120 aa） Fragment：SEE REMARK 999
Chain A 96–220（125 aa） Fragment：SEE REMARK 999
Mutation：S6I,V45A,T76A,D81G,D156G,D202V Mutation：S6I,V45A,T76A,D81G,D156G,D202V No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å R-free 0.297
5TQL Crystal structure of TIM-Barrel protein HisF-C9S Deposited 2016-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Mutation：C9S PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Tris, pH 7.5, 25% PEG 3350
Resolution 1.90 Å R-free 0.220
5TQL Crystal structure of TIM-Barrel protein HisF-C9S Deposited 2016-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–253（252 aa）
Mutation：C9S PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Tris, pH 7.5, 25% PEG 3350
Resolution 1.90 Å R-free 0.220
6RTZ Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids Deposited 2019-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；PEG
Resolution 2.87 Å R-free 0.336
6RU0 Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids Deposited 2019-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；PEG
Resolution 2.65 Å R-free 0.272
6RU0 Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids Deposited 2019-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；PEG
Resolution 2.65 Å R-free 0.272
6RU0 Light-Regulation of Imidazole Glycerol Phosphate Synthase by Interference with its Allosteric Machinery through Photo-Sensitive Unnatural Amino Acids Deposited 2019-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；PEG
Resolution 2.65 Å R-free 0.272
6VDG Crystal Structure of the Y182A HisF Mutant from Thermotoga maritima Deposited 2019-12-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–253（253 aa）
Mutation：Y182A PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291.15 K；23% PEG 3350, 20mM Potassium Phosphate
Resolution 2.79 Å R-free 0.263
6YMU Imidazole Glycerol Phosphate Synthase Deposited 2020-04-09 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–253（253 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；PEG
Resolution 2.11 Å R-free 0.250
6YMU Imidazole Glycerol Phosphate Synthase Deposited 2020-04-09 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–253（253 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；PEG
Resolution 2.11 Å R-free 0.250
6YMU Imidazole Glycerol Phosphate Synthase Deposited 2020-04-09 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 1–253（253 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；PEG
Resolution 2.11 Å R-free 0.250
7AC8 Molecular basis for the unique allosteric activation mechanism of the heterodimeric imidazole glycerol phosphate synthase complex. Deposited 2020-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–253（253 aa）
Not recorded GUO [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate × 1 GLN GLUTAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；Pentaerythritol (5/4 PO/OH), sodium thiocyanate, HEPES, L-glutamine, ProFAR
Resolution 2.06 Å R-free 0.186
7AC8 Molecular basis for the unique allosteric activation mechanism of the heterodimeric imidazole glycerol phosphate synthase complex. Deposited 2020-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–253（253 aa）
Not recorded GLN GLUTAMINE × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；Pentaerythritol (5/4 PO/OH), sodium thiocyanate, HEPES, L-glutamine, ProFAR
Resolution 2.06 Å R-free 0.186
7AC8 Molecular basis for the unique allosteric activation mechanism of the heterodimeric imidazole glycerol phosphate synthase complex. Deposited 2020-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1–253（253 aa）
Not recorded GUO [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate × 1 GLN GLUTAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；Pentaerythritol (5/4 PO/OH), sodium thiocyanate, HEPES, L-glutamine, ProFAR
Resolution 2.06 Å R-free 0.186
7QC3 HisF from T. maritima Deposited 2021-11-22 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；100 mM TRIS, 23% PEG 3350
Resolution 1.65 Å R-free 0.157
7QC6 HisF_C9A_L50H_I52H mutant (apo) from T. maritima Deposited 2021-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Mutation：C9A, L50H, I52H DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；100 mM TRIS, 23% PEG 3350
Resolution 2.10 Å R-free 0.216
7QC7 HisF-C9A-D11E-V33A_L50H_I52H mutant (apo) from T. maritima Deposited 2021-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Mutation：C9A, D11E, V33A, L50H, I52H MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；100 mM TRIS, 23% PEG 3350
Resolution 1.60 Å R-free 0.159
7QC8 HisF-C9A-D11E-V33A_L50H_I52H mutant in complex with Zn(II) from T. maritima Deposited 2021-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Mutation：C9A, D11E, V33A, L50H, I52H ZN ZINC ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；100 mM TRIS, 23% PEG 3350
Resolution 1.80 Å R-free 0.159
7QC9 HisF-C9A-D11E-V33A_L50H_I52H mutant in complex with Ni(II) from T. maritima Deposited 2021-11-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–253（252 aa）
Mutation：C9A, D11E, L50H, I52H NI NICKEL (II) ION × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；292 K；100 mM TRIS, 23% PEG 3350
Resolution 1.80 Å R-free 0.189
8S8R An induced-fit motion of a mobile loop Deposited 2024-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–253（253 aa）
Not recorded PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；ammonium phosphate
Resolution 1.20 Å R-free 0.208
8S8S An induced-fit motion of a mobile loop Deposited 2024-03-07 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–251（250 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；ammonium phosphate
Resolution 1.31 Å R-free 0.209

24 other PDB entries and 40 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name HIS6_THEMA
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 82–226； UniProt 103–247

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

SAXS profile for 2lle

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 2lle
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2. Structure Basics 2. Structure Basics

Entry ID entry_id2lle
Deposition date deposition_date2011-11-07
Structure title titleComputational design of an eight-stranded (beta/alpha)-barrel from fragments of different folds
Keywords keywords(beta/alpha)8-barrel, TIM-barrel, Chimeric protein, Computationally designed protein, LYASE; LYASE
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier18.23 Å
Radius of gyration Rg (electron density) rg_electron17.67 Å
Forward intensity I(0) i02540390000.00
Molecular weight molecular_weight434630.0 kDa
Excluded volume excluded_volume546990 ų
Envelope volume envelope_volume60283 ų
Hydration-shell volume shell_volume24010 ų
Envelope diameter envelope_diameter68.0 Å
Shell Rg shell_rg27.82 Å
Envelope Rg envelope_rg21.06 Å
Shape Rg shape_rg17.68 Å
Total Rg total_rg17.81 Å
Total atoms total_atoms61523
Residues n_residues3978
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax59.7 Å
Rg (real space) rg_real18.10 Å
Rg uncertainty (real space) rg_real_error0.38 Å
I(0) (real space) i0_real2.5400e+09
I(0) uncertainty (real space) i0_real_error2.7310e+07
Rg (reciprocal space) rg_reciprocal18.12 Å
I(0) (reciprocal space) i0_reciprocal2540000000.0000
Solution quality estimate total_estimate0.7881
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks3
Primary peak position r_peak_primary24.2 Å
Skewness Skewness skewness0.076
Kurtosis Kurtosis kurtosis-0.388
Angular range angular_range— – 0.4350 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha1927000.0000
Real-space data points n_real_points75
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.752; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (1)

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7. Fold Classification (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

Domain ID domain_id2lleA00
Class class3 — Alpha Beta
Architecture architecture20 — Alpha-Beta Barrel
Topology topology20 — TIM Barrel
Homologous superfamily homologous superfamily70 — Aldolase class I
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8. Citations (1)

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9. Files and Curves (10)