6chl

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

Method: X-RAY DIFFRACTION D_max: 77.3 Å Quality: GOOD

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

Phosphopantetheine adenylyltransferase

Escherichia coli (strain K12)

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 2–159 Chain B； UniProt 2–159	Not recorded	EXJ (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile × 6 SO4 SULFATE ION × 21 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.20 Å R-free 0.218
2	Protein homooligomer Homooligomer Protein × 24 PDB declaration: 24-meric（24） Consistent with protein copy count	Chain A； UniProt 2–159 Chain B； UniProt 2–159	Not recorded	EXJ (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile × 24 SO4 SULFATE ION × 84 DMS DIMETHYL SULFOXIDE × 12	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.20 Å R-free 0.218

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 6CHL	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1B6T PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE IN COMPLEX WITH 3'-DEPHOSPHO-COA FROM ESCHERICHIA COLI Deposited 1999-01-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 9 COD DEPHOSPHO COENZYME A × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；pH 5.	Resolution 1.80 Å R-free 0.235
5JBN Crystal Structure of Apo Phosphopantetheine Adenylyltransferase (PPAT/CoaD) from E. coli Deposited 2016-04-13	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 18 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M ammonium sulfate, 0.25 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.45 Å R-free 0.182
6B7A Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWM 2-methyl-1H-benzimidazol-7-ol × 6 SO4 SULFATE ION × 15 PEG DI(HYDROXYETHYL)ETHER × 9 CL CHLORIDE ION × 3 POP PYROPHOSPHATE 2- × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.99 Å R-free 0.199
6B7A Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWM 2-methyl-1H-benzimidazol-7-ol × 2 SO4 SULFATE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 3 CL CHLORIDE ION × 1 POP PYROPHOSPHATE 2- × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.99 Å R-free 0.199
6B7A Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWM 2-methyl-1H-benzimidazol-7-ol × 24 SO4 SULFATE ION × 60 PEG DI(HYDROXYETHYL)ETHER × 36 CL CHLORIDE ION × 12 POP PYROPHOSPHATE 2- × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.99 Å R-free 0.199
6B7A Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–159（159 aa）	Not recorded	CWM 2-methyl-1H-benzimidazol-7-ol × 3 SO4 SULFATE ION × 6 PEG DI(HYDROXYETHYL)ETHER × 6 CL CHLORIDE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.99 Å R-free 0.199
6B7A Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 1–159（159 aa）	Not recorded	CWM 2-methyl-1H-benzimidazol-7-ol × 3 SO4 SULFATE ION × 9 PEG DI(HYDROXYETHYL)ETHER × 3 POP PYROPHOSPHATE 2- × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.99 Å R-free 0.199
6B7B Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWJ 5-methoxy-2-methyl-1H-indole × 6 SO4 SULFATE ION × 12 DMS DIMETHYL SULFOXIDE × 6 POP PYROPHOSPHATE 2- × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.98 Å R-free 0.197
6B7B Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWJ 5-methoxy-2-methyl-1H-indole × 2 SO4 SULFATE ION × 4 DMS DIMETHYL SULFOXIDE × 2 POP PYROPHOSPHATE 2- × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.98 Å R-free 0.197
6B7B Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWJ 5-methoxy-2-methyl-1H-indole × 24 SO4 SULFATE ION × 48 DMS DIMETHYL SULFOXIDE × 24 POP PYROPHOSPHATE 2- × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.98 Å R-free 0.197
6B7C Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWP N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine × 6 SO4 SULFATE ION × 12 PEG DI(HYDROXYETHYL)ETHER × 9 POP PYROPHOSPHATE 2- × 6 DMS DIMETHYL SULFOXIDE × 9	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.56 Å R-free 0.199
6B7C Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWP N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine × 2 SO4 SULFATE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 3 POP PYROPHOSPHATE 2- × 2 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.56 Å R-free 0.199
6B7C Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–159（159 aa）	Not recorded	CWP N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine × 3 SO4 SULFATE ION × 6 PEG DI(HYDROXYETHYL)ETHER × 3 POP PYROPHOSPHATE 2- × 3 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.56 Å R-free 0.199
6B7C Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 1–159（159 aa）	Not recorded	CWP N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine × 3 SO4 SULFATE ION × 6 PEG DI(HYDROXYETHYL)ETHER × 6 POP PYROPHOSPHATE 2- × 3 DMS DIMETHYL SULFOXIDE × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.56 Å R-free 0.199
6B7D Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWG 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine × 3 SO4 SULFATE ION × 21 DMS DIMETHYL SULFOXIDE × 3 K POTASSIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.80 Å R-free 0.197
6B7D Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWG 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine × 1 SO4 SULFATE ION × 7 DMS DIMETHYL SULFOXIDE × 1 K POTASSIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.80 Å R-free 0.197
6B7D Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	CWG 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine × 12 SO4 SULFATE ION × 84 DMS DIMETHYL SULFOXIDE × 12 K POTASSIUM ION × 24	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.80 Å R-free 0.197
6B7D Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–159（159 aa）	Not recorded	CWG 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine × 3 SO4 SULFATE ION × 6 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.80 Å R-free 0.197
6B7D Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 15 K POTASSIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 1.80 Å R-free 0.197
6B7E Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 21 DMS DIMETHYL SULFOXIDE × 6 CWA (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.10 Å R-free 0.206
6B7E Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 7 DMS DIMETHYL SULFOXIDE × 2 CWA (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.10 Å R-free 0.206
6B7E Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 84 DMS DIMETHYL SULFOXIDE × 24 CWA (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.10 Å R-free 0.206
6B7E Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 9 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.10 Å R-free 0.206
6B7E Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one Deposited 2017-10-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 1–159（159 aa）	Not recorded	SO4 SULFATE ION × 12 DMS DIMETHYL SULFOXIDE × 3 CWA (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.10 Å R-free 0.206
6B7F Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one Deposited 2017-10-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 6 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 3 SO4 SULFATE ION × 12 POP PYROPHOSPHATE 2- × 3 K POTASSIUM ION × 3 CW4 (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.56 Å R-free 0.208
6B7F Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one Deposited 2017-10-03	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 SO4 SULFATE ION × 4 POP PYROPHOSPHATE 2- × 1 K POTASSIUM ION × 1 CW4 (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE	Resolution 2.56 Å R-free 0.208
6CCK Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXJ (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile × 6 ATP ADENOSINE-5'-TRIPHOSPHATE × 6 MG MAGNESIUM ION × 6 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.61 Å R-free 0.198
6CCK Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXJ (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile × 24 ATP ADENOSINE-5'-TRIPHOSPHATE × 24 MG MAGNESIUM ION × 24 SO4 SULFATE ION × 24	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.61 Å R-free 0.198
6CCL Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine Deposited 2018-02-07	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–159（158 aa） Chain B 2–159（158 aa）	Not recorded	EXG 1-benzyl-1H-imidazo[4,5-b]pyridine × 6 SO4 SULFATE ION × 18 DMS DIMETHYL SULFOXIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.77 Å R-free 0.202
6CCL Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine Deposited 2018-02-07	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 2–159（158 aa） Chain B 2–159（158 aa）	Not recorded	EXG 1-benzyl-1H-imidazo[4,5-b]pyridine × 24 SO4 SULFATE ION × 72 DMS DIMETHYL SULFOXIDE × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.77 Å R-free 0.202
6CCM Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXP 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one × 3 SO4 SULFATE ION × 15	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.79 Å R-free 0.202
6CCM Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXP 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one × 12 SO4 SULFATE ION × 60	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.79 Å R-free 0.202
6CCN Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide Deposited 2018-02-07	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 2–159（158 aa） Chain B 2–159（158 aa）	Not recorded	EXS (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide × 6 SO4 SULFATE ION × 18	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.87 Å R-free 0.196
6CCN Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide Deposited 2018-02-07	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 2–159（158 aa） Chain B 2–159（158 aa）	Not recorded	EXS (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide × 24 SO4 SULFATE ION × 72	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.87 Å R-free 0.196
6CCO Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXV 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid × 3 SO4 SULFATE ION × 18	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.82 Å R-free 0.211
6CCO Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXV 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid × 12 SO4 SULFATE ION × 72	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.82 Å R-free 0.211
6CCQ Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EX7 2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol × 6 SO4 SULFATE ION × 18	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.92 Å R-free 0.221
6CCQ Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EX7 2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol × 24 SO4 SULFATE ION × 72	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.92 Å R-free 0.221
6CCS Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(trifluoromethyl)-1H-benzo[d]imidazol-4-ol Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXD 2-(trifluoromethyl)-1H-benzimidazol-7-ol × 6 SO4 SULFATE ION × 15	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.06 Å R-free 0.219
6CCS Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(trifluoromethyl)-1H-benzo[d]imidazol-4-ol Deposited 2018-02-07	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	EXD 2-(trifluoromethyl)-1H-benzimidazol-7-ol × 24 SO4 SULFATE ION × 60	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.06 Å R-free 0.219
6CHM Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F1V N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide × 6 SO4 SULFATE ION × 15	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.28 Å R-free 0.220
6CHM Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F1V N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide × 24 SO4 SULFATE ION × 60	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.28 Å R-free 0.220
6CHN Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F1D methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate × 6 SO4 SULFATE ION × 15 PEG DI(HYDROXYETHYL)ETHER × 3 PG4 TETRAETHYLENE GLYCOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.03 Å R-free 0.199
6CHN Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F1D methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate × 24 SO4 SULFATE ION × 60 PEG DI(HYDROXYETHYL)ETHER × 12 PG4 TETRAETHYLENE GLYCOL × 24	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.03 Å R-free 0.199
6CHO Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F14 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one × 6 SO4 SULFATE ION × 18 PG4 TETRAETHYLENE GLYCOL × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.85 Å R-free 0.203
6CHO Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F14 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one × 24 SO4 SULFATE ION × 72 PG4 TETRAETHYLENE GLYCOL × 48	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.85 Å R-free 0.203
6CHP Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F0Y methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate × 6 SO4 SULFATE ION × 15 PG4 TETRAETHYLENE GLYCOL × 9	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.94 Å R-free 0.197
6CHP Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F0Y methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate × 24 SO4 SULFATE ION × 60 PG4 TETRAETHYLENE GLYCOL × 36	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.94 Å R-free 0.197
6CHQ Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F0V 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium × 3 SO4 SULFATE ION × 15 DMS DIMETHYL SULFOXIDE × 6 PG4 TETRAETHYLENE GLYCOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.79 Å R-free 0.192
6CHQ Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine Deposited 2018-02-22	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F0V 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium × 12 SO4 SULFATE ION × 60 DMS DIMETHYL SULFOXIDE × 24 PG4 TETRAETHYLENE GLYCOL × 24	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 1.79 Å R-free 0.192
6CKW Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile Deposited 2018-03-01	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F6D (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile × 6 SO4 SULFATE ION × 27 DMS DIMETHYL SULFOXIDE × 12 PG4 TETRAETHYLENE GLYCOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.06 Å R-free 0.187
6CKW Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile Deposited 2018-03-01	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric	Chain A 1–159（159 aa） Chain B 1–159（159 aa）	Not recorded	F6D (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile × 24 SO4 SULFATE ION × 108 DMS DIMETHYL SULFOXIDE × 48 PG4 TETRAETHYLENE GLYCOL × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide	Resolution 2.06 Å R-free 0.187

21 other PDB entries and 52 assemblies. Open the comparison page and filter oligomeric states

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UniProt name	COAD_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–159； UniProt 2–159 Author chain B； PDBConstruct 2–159； UniProt 2–159

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.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	6chl
Deposition date deposition_date	2018-02-22
Structure title title	Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile
Keywords keywords	PPAT CaaD, FBDD Gram-negative antibacterial antibiotic, Transferase Transferase-antibiotic complex, TRANSFERASE-ANTIBIOTIC complex; TRANSFERASE/ANTIBIOTIC
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	22.17 Å
Radius of gyration Rg (electron density) rg_electron	21.39 Å
Forward intensity I(0) i0	24175700.00
Molecular weight molecular_weight	36603.0 kDa
Excluded volume excluded_volume	45418 Å³
Envelope volume envelope_volume	53106 Å³
Hydration-shell volume shell_volume	21515 Å³
Envelope diameter envelope_diameter	81.3 Å
Shell Rg shell_rg	27.72 Å
Envelope Rg envelope_rg	21.71 Å
Shape Rg shape_rg	21.40 Å
Total Rg total_rg	22.14 Å
Total atoms total_atoms	2561
Residues n_residues	317
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	77.3 Å
Rg (real space) rg_real	22.25 Å
Rg uncertainty (real space) rg_real_error	0.65 Å
I(0) (real space) i0_real	2.4180e+07
I(0) uncertainty (real space) i0_real_error	3.3870e+05
Rg (reciprocal space) rg_reciprocal	22.23 Å
I(0) (reciprocal space) i0_reciprocal	24180000.0000
Solution quality estimate total_estimate	0.7720
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	25.4 Å
Skewness Skewness skewness	0.511
Kurtosis Kurtosis kurtosis	-0.035
Angular range angular_range	— – 0.3600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	5850000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.709; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.905; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Phosphopantetheine adenylyltransferase
Molecular weight formula_weight	18073.8 kDa
EC 编号 ec_number	2.7.7.3
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	2784

MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAVD

来源 Source

来源生物 organism	Escherichia coli (strain K12)
NCBI Class编号 ncbi_taxonomy_id	83333
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
Molecular weight formula_weight	328.8 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	7

Entity 4 Entity 4 non-polymer

Description description	DIMETHYL SULFOXIDE
Molecular weight formula_weight	78.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	186

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7. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (3 domains)

Domain ID domain_id	d6chla1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.26 — Adenine nucleotide alpha hydrolase-like
Superfamily Superfamily superfamily	c.26.1 — Nucleotidylyl transferase
Family Family family	c.26.1.3 — Adenylyltransferase

Domain ID domain_id	d6chla2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

Domain ID domain_id	d6chlb_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.26 — Adenine nucleotide alpha hydrolase-like
Superfamily Superfamily superfamily	c.26.1 — Nucleotidylyl transferase
Family Family family	c.26.1.3 — Adenylyltransferase

CATH v4.4 (2 domains)

Domain ID domain_id	6chlA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	620 — HUPs

Domain ID domain_id	6chlB00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	620 — HUPs

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8. Citations (1)

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Unit-cell length a length_a	134.837 Å
Unit-cell length b length_b	134.837 Å
Unit-cell length c length_c	134.837 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	48

Space group space_group	I 2 3
Space-group number int_tables_number	197
Crystal system crystal_system	—

Resolution resolution	2.200 Å
Low-resolution limit resolution_low	38.920 Å
R factor r_factor	0.1880
R_work r_work	0.1870
R_free r_free	0.2180

fit	/app/data/saxs_computation/ch/6chl/6chl.fit
pddf	/app/data/pr_computation/ch/6chl/6chl.pr.out
profile	/app/data/saxs_computation/ch/6chl/6chl.dat