Current Protein Identity：P0A6I6
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1B6T PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE IN COMPLEX WITH 3'-DEPHOSPHO-COA FROM ESCHERICHIA COLI Deposited 1999-01-18 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 3 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 |
| 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 Deposited 2018-02-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
Chain A
2–159（158 aa）
Chain B
2–159（158 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 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 |
| 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 Deposited 2018-02-22 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
Chain A
2–159（158 aa）
Chain B
2–159（158 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 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 |
| 6CHM Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide Deposited 2018-02-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 24 PDB declaration: 24-meric（24） Consistent with protein count |
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 |