Mitogen-activated protein kinase 14
Homo sapiens
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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain X； UniProt 1–359 | Mutation：D176A | BOG octyl beta-D-glucopyranoside × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；18% PEG 3350, 0.2M KF, 0.1 HEPES, 25mM bOG, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K | Resolution 1.83 Å R-free 0.224 |
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 2FSO | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 11OY Crystal structure of Human p38 alpha MAPK in Complex with MW01-18-122SRM Deposited 2026-03-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 A1C99 (3P)-6-(4-methylpiperazin-1-yl)-3-(naphthalen-1-yl)-4-(pyridin-4-yl)pyridazine × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；20% PEG 10000
0.1M Ammonium Acetate
0.1M Bis-Tris (pH 5.5)
|
Resolution 2.02 Å R-free 0.234 |
| 1A9U THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB203580 Deposited 1998-04-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：19 RESIDUES INSERTED AT N-TERMINUS | SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；pH 7.4
|
Resolution 2.50 Å R-free 0.240 |
| 1BL6 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995 Deposited 1998-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：19 RESIDUES INSERTED AT N-TERMINUS | SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；THE PROTEIN CRYSTALLIZED IN 18% PEG 8000, 0.2M MG(OAC)2, 0.1M HEPES, PH 7.0.
THE PROTEIN CONCENTRATION WAS ~10MG/ML IN A BUFFER OF 50MM NACL, 1MM EDTA,
10MM DTT, 1MM BENZAMIDINE, 1UM PEPSTATIN, 10UG/ML LEUPEPTIN, 25MM HEPES, PH 7.4.
|
Resolution 2.50 Å R-free 0.251 |
| 1BL7 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB220025 Deposited 1998-07-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：19 RESIDUES INSERTED AT N-TERMINUS | SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；18% PEG 8000, 0.2M MG(OAC)2, 0.1M HEPES, PH 7.0, pH 7.4
|
Resolution 2.50 Å R-free 0.265 |
| 1BMK THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655 Deposited 1998-07-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：19 RESIDUES INSERTED AT N-TERMINUS | SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；18% PEG 8000, 0.2M MG(OAC)2, 0.1M HEPES, PH7.0, pH 7.4
|
Resolution 2.40 Å R-free 0.245 |
| 1DI9 THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE Deposited 1999-11-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；100MM HEPES, 250MM (NH4)2SO4, 30% PEG6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.253 |
| 1IAN HUMAN P38 MAP KINASE INHIBITOR COMPLEX Deposited 1997-03-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：N-TERMINAL HIS-TAG | D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；pH 7.4
|
Resolution 2.00 Å R-free 0.301 |
| 1KV1 p38 MAP Kinase in Complex with Inhibitor 1 Deposited 2002-01-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；300 K；30% PEG1500, 5 mM DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 2.50 Å R-free 0.284 |
| 1KV2 Human p38 MAP Kinase in Complex with BIRB 796 Deposited 2002-01-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；300 K；30% PEG1500, 5 mM DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 2.80 Å R-free 0.318 |
| 1M7Q Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor Deposited 2002-07-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | SO4 SULFATE ION × 1 DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Sodium citrate, Ammonium sulfate, hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.254 |
| 1OUK The structure of p38 alpha in complex with a pyridinylimidazole inhibitor Deposited 2003-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | SO4 SULFATE ION × 1 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Sodium citrate, Ammunium sulfate, HEPES buffer, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.50 Å R-free 0.264 |
| 1OUY The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor Deposited 2003-03-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Sodium citrate, Ammonium sulfate, HEPES buffer, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.50 Å R-free 0.256 |
| 1OVE The structure of p38 alpha in complex with a dihydroquinolinone Deposited 2003-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C162S | 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Sodium citrate, Ammonium sulfate, HEPES buffer, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.10 Å R-free 0.233 |
| 1OZ1 P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR Deposited 2003-04-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；PEG 3350, calcium chloride, Hepes buffer, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.10 Å R-free 0.251 |
| 1R39 THE STRUCTURE OF P38ALPHA Deposited 2003-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；SODIUM CITRATE, AMMONIUM SULFATE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.249 |
| 1R3C THE STRUCTURE OF P38ALPHA C162S MUTANT Deposited 2003-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C162S | MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；SODIUM CITRATE, AMMONIUM SULFATE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.224 |
| 1W7H p38 Kinase crystal structure in complex with small molecule inhibitor Deposited 2004-09-02 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.21 Å R-free 0.233 |
| 1W82 p38 Kinase crystal structure in complex with small molecule inhibitor Deposited 2004-09-16 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.235 |
| 1W83 p38 Kinase crystal structure in complex with small molecule inhibitor Deposited 2004-09-16 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.322 |
| 1W84 p38 Kinase crystal structure in complex with small molecule inhibitor Deposited 2004-09-16 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.238 |
| 1WBN fragment based p38 inhibitors Deposited 2004-11-04 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.40 Å R-free 0.244 |
| 1WBO fragment based p38 inhibitors Deposited 2004-11-04 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | 2CH 2-CHLOROPHENOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.16 Å R-free 0.220 |
| 1WBS Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. Deposited 2004-11-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-360
|
Not recorded | LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 1.80 Å R-free 0.234 |
| 1WBT Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. Deposited 2004-11-05 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.00 Å R-free 0.276 |
| 1WBV Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. Deposited 2004-11-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-360
|
Not recorded | LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE × 1 GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.00 Å R-free 0.233 |
| 1WBW Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. Deposited 2004-11-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-360
|
Not recorded | LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.41 Å R-free 0.273 |
| 1WFC STRUCTURE OF APO, UNPHOSPHORYLATED, P38 MITOGEN ACTIVATED PROTEIN KINASE P38 (P38 MAP KINASE) THE MAMMALIAN HOMOLOGUE OF THE YEAST HOG1 PROTEIN Deposited 1996-09-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 2.30 Å R-free 0.297 |
| 1YQJ Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor Deposited 2005-02-01 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | SO4 SULFATE ION × 1 6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；298 K；sodium citrate, ammonium sulfate, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K, pH 7.50
|
Resolution 2.00 Å R-free 0.257 |
| 1ZYJ Human P38 MAP Kinase in Complex with Inhibitor 1a Deposited 2005-06-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
0–359（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
|
Resolution 2.00 Å R-free 0.267 |
| 1ZZ2 Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes Deposited 2005-06-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
0–359（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；10-20% PEG 4000, 0.1 M cacodylic acid pH 6.0, 50 mM n-octyl-beta-D-glucoside, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.290 |
| 1ZZL Crystal structure of P38 with triazolopyridine Deposited 2005-06-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3–353（351 aa）
|
Not recorded | TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；Na.K Tartrate, Trimethylamine, Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.273 |
| 2BAJ p38alpha bound to pyrazolourea Deposited 2005-10-14 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | 1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000 , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.25 Å R-free 0.303 |
| 2BAK p38alpha MAP kinase bound to MPAQ Deposited 2005-10-14 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.250 |
| 2BAL p38alpha MAP kinase bound to pyrazoloamine Deposited 2005-10-14 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10%(w/v) PEG-MME 5000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.10 Å R-free 0.265 |
| 2BAQ p38alpha bound to Ro3201195 Deposited 2005-10-14 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10 % (w/v) PEG-MME 5000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.296 |
| 2FSL mitogen activated protein kinase p38alpha (D176A+F327S) activating mutant form-A Deposited 2006-01-23 | Different mutation/modification Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–359（359 aa）
|
Mutation：D176A, F327S | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；18% PEG 3350, 0.2M KF, 0.1 HEPES, 25mM bOG, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.240 |
| 2FSM mitogen activated protein kinase p38alpha (D176A+F327S) activating mutant form-B Deposited 2006-01-23 | Different mutation/modification Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–359（359 aa）
|
Mutation：D176A, F327S | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；18% PEG 3350, 0.2M KF, 0.1 HEPES, 25mM bOG, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.86 Å R-free 0.277 |
| 2FST mitogen activated protein kinase p38alpha (D176A+F327L) activating mutant Deposited 2006-01-23 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–359（359 aa）
|
Mutation：D176A, F327L | BOG octyl beta-D-glucopyranoside × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；18% PEG 3350, 0.2M KF, 0.1 HEPES, 25mM bOG, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.45 Å R-free 0.241 |
| 2GFS P38 Kinase Crystal Structure in complex with RO3201195 Deposited 2006-03-23 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；50mM HEPES pH 7.6, 50mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.75 Å R-free 0.239 |
| 2I0H The structure of p38alpha in complex with an arylpyridazinone Deposited 2006-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C162S | 222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；284 K；SODIUM CITRATE, AMMONIUM SULFATE, HEPES, PH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 284K
|
Resolution 2.00 Å R-free 0.228 |
| 2LGC Joint NMR and X-ray refinement reveals the structure of a novel dibenzo[a,d]cycloheptenone inhibitor/p38 MAP kinase complex in solution Deposited 2011-07-25 | Different construct Different mutation/modification 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
2–354（353 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.4；25 K；Ionic strength (raw mmCIF value) 150；Pressure ambient
NMR sample composition
1 mM [U-13C; U-15N; U-2H] P38, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2NPQ A Novel Lipid Binding Site in the p38 alpha MAP Kinase Deposited 2006-10-29 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–359（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.25；277 K；15% PEG 3350, 0.2M KF, 0.1M Hepes pH 7.25, 25mM BOG, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.245 |
| 2OKR Crystal Structure of the P38a-MAPKAP kinase 2 Heterodimer Deposited 2007-01-17 | Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–359（359 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；25% Peg 3350, 250 mM Sodium Formate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.272 |
| 2OKR Crystal Structure of the P38a-MAPKAP kinase 2 Heterodimer Deposited 2007-01-17 | Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1–359（359 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；25% Peg 3350, 250 mM Sodium Formate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.272 |
| 2ONL Crystal Structure of the p38a-MAPKAP kinase 2 Heterodimer Deposited 2007-01-24 | Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–359（359 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；298 K；3.75% Peg 2000, 100mM Hepes, Prior to crystallization, 1-s-nonyl-1-b-D-thioglucoside (1xcmc) and heptanetriol (1.5%) was added to the protein sample, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.50
|
Resolution 4.00 Å R-free 0.331 |
| 2ONL Crystal Structure of the p38a-MAPKAP kinase 2 Heterodimer Deposited 2007-01-24 | Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–359（359 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；298 K；3.75% Peg 2000, 100mM Hepes, Prior to crystallization, 1-s-nonyl-1-b-D-thioglucoside (1xcmc) and heptanetriol (1.5%) was added to the protein sample, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.50
|
Resolution 4.00 Å R-free 0.331 |
| 2QD9 P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds Deposited 2007-06-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | LGF 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.282 |
| 2RG5 Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B Deposited 2007-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.305 |
| 2RG6 Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J Deposited 2007-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.72 Å R-free 0.221 |
| 2Y8O Crystal structure of human p38alpha complexed with a MAPK docking peptide Deposited 2011-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–360（360 aa）
|
Mutation：YES | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；22% PEG3350 100MM HEPES 7.5
|
Resolution 1.95 Å R-free 0.209 |
| 2YIS triazolopyridine inhibitors of p38 kinase. Deposited 2011-05-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | YIS 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.255 |
| 2YIW triazolopyridine inhibitors of p38 kinase Deposited 2011-05-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | YIW 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.259 |
| 2YIX Triazolopyridine Inhibitors of p38 Deposited 2011-05-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4–354（351 aa）
Fragment：RESIDUES 4-354
|
Not recorded | YIX 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.247 |
| 2ZAZ Crystal structure of P38 in complex with 4-anilino quinoline inhibitor Deposited 2007-10-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | ACT ACETATE ION × 1 GK1 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.234 |
| 2ZB0 Crystal structure of P38 in complex with biphenyl amide inhibitor Deposited 2007-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GK3 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.212 |
| 2ZB1 Crystal structure of P38 in complex with biphenyl amide inhibitor Deposited 2007-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GK4 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.239 |
| 3BV2 Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 Deposited 2008-01-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | P38 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K, 50 MM MES, 5 MM MAGNESIUM SULFATE, pH 6.0
|
Resolution 2.40 Å R-free 0.263 |
| 3BV3 Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 Deposited 2008-01-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | P39 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K, 50 MM MES, 5 MM MAGNESIUM SULFATE, pH 6.0
|
Resolution 2.59 Å R-free 0.284 |
| 3BX5 P38 alpha map kinase complexed with BMS-640994 Deposited 2008-01-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 304 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.320 |
| 3C5U P38 ALPHA map kinase complexed with a benzothiazole based inhibitor Deposited 2008-02-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–360（359 aa）
|
Not recorded | P41 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å R-free 0.296 |
| 3CTQ Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide Deposited 2008-04-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–352（348 aa）
|
Not recorded | 337 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.95 Å R-free 0.269 |
| 3D7Z Crystal Structure of P38 Kinase in Complex with a biphenyl amide inhibitor Deposited 2008-05-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 1 GK5 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；Authors suggest to see publication for details, pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.10 Å R-free 0.227 |
| 3D83 Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor Deposited 2008-05-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GK6 N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；Authors suggest to see publication for details, pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 1.90 Å R-free 0.218 |
| 3DS6 P38 complex with a phthalazine inhibitor Deposited 2008-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：Human P38 kinase
|
Mutation：remnants of his tag at Nterminal(GSHMLE) | A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；295 K；31% PEG 4000, 100mM NaCitrate, 200mM ammonium acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, temperature 295K
|
Resolution 2.90 Å R-free 0.319 |
| 3DS6 P38 complex with a phthalazine inhibitor Deposited 2008-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–360（360 aa）
Fragment：Human P38 kinase
|
Mutation：remnants of his tag at Nterminal(GSHMLE) | A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；295 K；31% PEG 4000, 100mM NaCitrate, 200mM ammonium acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, temperature 295K
|
Resolution 2.90 Å R-free 0.319 |
| 3DS6 P38 complex with a phthalazine inhibitor Deposited 2008-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–360（360 aa）
Fragment：Human P38 kinase
|
Mutation：remnants of his tag at Nterminal(GSHMLE) | A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；295 K；31% PEG 4000, 100mM NaCitrate, 200mM ammonium acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, temperature 295K
|
Resolution 2.90 Å R-free 0.319 |
| 3DS6 P38 complex with a phthalazine inhibitor Deposited 2008-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–360（360 aa）
Fragment：Human P38 kinase
|
Mutation：remnants of his tag at Nterminal(GSHMLE) | A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；295 K；31% PEG 4000, 100mM NaCitrate, 200mM ammonium acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, temperature 295K
|
Resolution 2.90 Å R-free 0.319 |
| 3DT1 P38 Complexed with a quinazoline inhibitor Deposited 2008-07-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | P40 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；295 K；1.6 M ammonium sulfate, 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, temperature 295K
|
Resolution 2.80 Å R-free 0.280 |
| 3E92 Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor Deposited 2008-08-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | G6A N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide × 1 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；18-22% PEG 5000MME, 0.18M ammonium sulphate, 3-4% jeffamine, 0.1M ADA, pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.00 Å R-free 0.216 |
| 3E93 Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor Deposited 2008-08-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；18-22% PEG 5000MME, 0.18M ammonium sulphate, 3-4% jeffamine, 0.1M ADA, pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.00 Å R-free 0.228 |
| 3FC1 Crystal structure of p38 kinase bound to pyrimido-pyridazinone inhibitor Deposited 2008-11-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Not recorded | CL CHLORIDE ION × 1 52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；10 mg/mL Protein, 20 % PEG 3350, 0.1 M Tris-HCl pH 7.0, 50 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.251 |
| 3FI4 P38 kinase crystal structure in complex with RO4499 Deposited 2008-12-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FI4 (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.20 Å R-free 0.238 |
| 3FKL P38 kinase crystal structure in complex with RO9552 Deposited 2008-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FKL N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.254 |
| 3FKN P38 kinase crystal structure in complex with RO7125 Deposited 2008-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FKN 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.242 |
| 3FKO P38 kinase crystal structure in complex with RO3668 Deposited 2008-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：R57K | FKO 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.253 |
| 3FL4 P38 kinase crystal structure in complex with RO5634 Deposited 2008-12-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FL4 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 290K
|
Resolution 1.80 Å R-free 0.243 |
| 3FLN P38 kinase crystal structure in complex with R1487 Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–360（360 aa）
|
Not recorded | 3FN 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.90 Å R-free 0.234 |
| 3FLQ P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-((s)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8h-pyrido[2,3-d]pyrimidin Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 891 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.90 Å R-free 0.275 |
| 3FLS P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FLS 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.30 Å R-free 0.294 |
| 3FLW P38 kinase crystal structure in complex with pamapimod Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FLW 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.10 Å R-free 0.237 |
| 3FLY P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-methyl-8h-pyrido[2,3-d]pyrimidin-7-one Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FLY 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.80 Å R-free 0.245 |
| 3FLZ P38 kinase crystal structure in complex WITH 8-Methyl-6-phenoxy-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one Deposited 2008-12-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FLZ 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.23 Å R-free 0.251 |
| 3FMH P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((R)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 533 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.90 Å R-free 0.246 |
| 3FMJ P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FMJ 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.268 |
| 3FMK P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((S)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FMK 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.70 Å R-free 0.224 |
| 3FML P38 kinase crystal structure in complex with RO6224 Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FML 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.10 Å R-free 0.245 |
| 3FMM P38 kinase crystal structure in complex with RO6226 Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | XI2 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.242 |
| 3FMN P38 kinase crystal structure in complex with RO2530 Deposited 2008-12-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 530 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 1.90 Å R-free 0.242 |
| 3FSF P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one Deposited 2009-01-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FSS 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.10 Å R-free 0.259 |
| 3FSK P38 kinase crystal structure in complex with RO6257 Deposited 2009-01-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | RO6 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；290 K；50 mM Hepes pH 7.6, 50 mM CaCl2, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.243 |
| 3GC7 The structure of p38alpha in complex with a dihydroquinazolinone Deposited 2009-02-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C162S | B45 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；Sodium Citrate, ammonium sulphate, Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.80 Å R-free 0.208 |
| 3GCP Human P38 MAP Kinase in Complex with SB203580 Deposited 2009-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.276 |
| 3GCQ Human P38 MAP kinase in complex with RL45 Deposited 2009-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | 1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.270 |
| 3GCS Human P38 MAP kinase in complex with Sorafenib Deposited 2009-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.262 |
| 3GCU Human P38 MAP kinase in complex with RL48 Deposited 2009-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–360（359 aa）
Chain B
2–360（359 aa）
|
Not recorded | R48 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 2 BOG octyl beta-D-glucopyranoside × 4 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.235 |
| 3GCU Human P38 MAP kinase in complex with RL48 Deposited 2009-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–360（359 aa）
Chain B
2–360（359 aa）
|
Not recorded | R48 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 2 BOG octyl beta-D-glucopyranoside × 4 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.235 |
| 3GCV Human P38 MAP Kinase in Complex with RL62 Deposited 2009-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | SS6 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.254 |
| 3GFE Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor Deposited 2009-02-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | P37 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG 3350, 0.2M Magnesium Chloride, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.250 |
| 3GI3 Crystal structure of a N-Phenyl-N'-Naphthylurea analog in complex with p38 MAP kinase Deposited 2009-03-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | B10 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；16% PEG4000, 0.1 M Citrate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.289 |
| 3HA8 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b Deposited 2009-05-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 5JZ N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.48 Å R-free 0.248 |
| 3HEC P38 in complex with Imatinib Deposited 2009-05-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–352（348 aa）
Fragment：Kinase Domain, UNP residues 5-352
|
Not recorded | STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M Cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.50 Å R-free 0.300 |
| 3HEG P38 in complex with Sorafenib Deposited 2009-05-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–352（348 aa）
Fragment：Kinase Domain, UNP residues 5-352
|
Not recorded | BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M Cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.20 Å R-free 0.309 |
| 3HL7 Crystal Structure of Human p38alpha complexed with SD-0006 Deposited 2009-05-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | I47 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.88 Å R-free 0.228 |
| 3HLL Crystal Structure of Human p38alpha complexed with PH-797804 Deposited 2009-05-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | I45 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 PO2 HYPOPHOSPHITE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.95 Å R-free 0.254 |
| 3HP2 Crystal Structure of Human p38alpha complexed with a pyridinone compound Deposited 2009-06-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | P36 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.15 Å R-free 0.252 |
| 3HP5 Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound Deposited 2009-06-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.262 |
| 3HRB p38 kinase Crystal structure in complex with small molecule inhibitor Deposited 2009-06-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | I39 [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；22% PEG 3350, 0.2M NaCl, 0.1M Bis-Tris pH 6.5, 1mM THP, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.260 |
| 3HUB Human p38 MAP Kinase in Complex with Scios-469 Deposited 2009-06-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 1 469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.292 |
| 3HUC Human p38 MAP Kinase in Complex with RL40 Deposited 2009-06-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 G97 N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.232 |
| 3HV3 Human p38 MAP Kinase in Complex with RL49 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | R49 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.300 |
| 3HV4 Human p38 MAP Kinase in Complex with RL51 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | L51 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.271 |
| 3HV4 Human p38 MAP Kinase in Complex with RL51 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | L51 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.271 |
| 3HV5 Human p38 MAP Kinase in Complex with RL24 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | R24 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea × 1 BOG octyl beta-D-glucopyranoside × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.260 |
| 3HV5 Human p38 MAP Kinase in Complex with RL24 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | R24 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.260 |
| 3HV6 Human p38 MAP Kinase in Complex with RL39 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 2 R39 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.95 Å R-free 0.254 |
| 3HV7 Human p38 MAP Kinase in Complex with RL38 Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.279 |
| 3HVC Crystal structure of human p38alpha MAP kinase Deposited 2009-06-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；Protein solution: 10 mg/ml Protein in 50 mM Tris-HCl pH 7.0, 150 mM NaCl, 1 mM Ethylenediaminetetraacetic acid, 1 mM DTT buffer. Precipitant solution: 28% PEG 1500, 5mM DTT, pH 7.0, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.10 Å R-free 0.267 |
| 3IPH Crystal structure of p38 in complex with a biphenylamide inhibitor Deposited 2009-08-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | G11 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；0.1M ADA, 0.18M (NH4)2SO4, 18-20% PEG5000MME, 3-4% Jeffamine ED600, 2mM b-Mercaptoethanol.
, pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.10 Å R-free 0.249 |
| 3ITZ Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridazine Inhibitor Deposited 2009-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | P66 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；25% PEG 3350, 0.2M Ammonium Sulfate, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.249 |
| 3IW5 Human p38 MAP Kinase in Complex with an Indole Derivative Deposited 2009-09-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 2 DF3 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.291 |
| 3IW6 Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol Deposited 2009-09-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | PP0 ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate × 1 BOG octyl beta-D-glucopyranoside × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.273 |
| 3IW7 Human p38 MAP Kinase in Complex with an Imidazo-pyridine Deposited 2009-09-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 3 IPK 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.282 |
| 3IW8 Structure of Inactive Human p38 MAP Kinase in Complex with a Thiazole-Urea Deposited 2009-09-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | HIZ 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.298 |
| 3K3I p38alpha bound to novel DGF-out compound PF-00215955 Deposited 2009-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–352（348 aa）
Fragment：UNP residues 5-352
|
Not recorded | JZJ (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
The compound 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine is required to obtain the crystal form.
|
Resolution 1.70 Å R-free 0.242 |
| 3K3J P38alpha bound to novel DFG-out compound PF-00416121 Deposited 2009-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | F4C 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide × 1 I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；The compound 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine is required to obtain the crystal form, Vapor Diffusion, Hanging Drop, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.00 Å R-free 0.245 |
| 3KF7 Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound Deposited 2009-10-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | L9G 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.274 |
| 3KQ7 Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide Deposited 2009-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | KQ7 N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide × 1 ACT ACETATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；296 K；14-16%(w/v) PEG8000, 300mM Magnesium acetate, 100mM Hepes pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 296K
|
Resolution 1.80 Å R-free 0.233 |
| 3L8S Human p38 MAP Kinase in Complex with CP-547632 Deposited 2010-01-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
Fragment：p38 MAP Kinase
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 1 BFF 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.35 Å R-free 0.307 |
| 3L8X P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor Deposited 2010-01-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | N4D N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5 MM MAGNESIUM SULFATE
|
Resolution 2.40 Å R-free 0.319 |
| 3LFA Human p38 MAP Kinase in Complex with Dasatinib Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.254 |
| 3LFB Human p38 MAP Kinase in Complex with RL98 Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | Z87 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.320 |
| 3LFC Human p38 MAP Kinase in Complex with RL99 Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 1 Z86 (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.80 Å R-free 0.326 |
| 3LFD Human p38 MAP Kinase in Complex with RL113 Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | Z85 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 3.40 Å R-free 0.305 |
| 3LFE Human p38 MAP Kinase in Complex with RL116 Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 1 Z84 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.274 |
| 3LFF Human p38 MAP Kinase in Complex with RL166 Deposited 2010-01-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 2 Z83 (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.225 |
| 3LHJ Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. Deposited 2010-01-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | LHJ N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG 3350,
0.2M Magnesium Chloride,
0.1M BIS-TRIS, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 3.31 Å R-free 0.289 |
| 3MGY Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state Deposited 2010-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.291 |
| 3MH0 Mutagenesis of p38 MAP Kinase eshtablishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state Deposited 2010-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：F169A | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.280 |
| 3MH1 Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state Deposited 2010-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：F169G | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.20 Å R-free 0.296 |
| 3MH2 Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state Deposited 2010-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：F169Y | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.30 Å R-free 0.318 |
| 3MH3 Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state Deposited 2010-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：F169R | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.20 Å R-free 0.293 |
| 3MPA Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding Deposited 2010-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：D168G | SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.289 |
| 3MPT Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor Deposited 2010-04-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；See publication for details , pH 6.5, VAPOR DIFFUSION, temperature 293K
|
Resolution 1.89 Å R-free 0.298 |
| 3MVL P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K Deposited 2010-05-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å R-free 0.335 |
| 3MVL P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K Deposited 2010-05-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | 38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å R-free 0.335 |
| 3MVM P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V Deposited 2010-05-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.238 |
| 3MVM P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V Deposited 2010-05-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | 39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.238 |
| 3MW1 p38 kinase Crystal structure in complex with small molecule inhibitor Deposited 2010-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | MIH 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；22% PEG 3350, 0.2M NaCl, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.339 |
| 3NEW p38-alpha complexed with Compound 10 Deposited 2010-06-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 3NE 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；291 K；30 mg/mL protein in 25 mM Tris pH 8, 100 mM NaCl, 10% glycerol, and 10 mM DTT co-crystallized with 1 mM Compound 10 in 20% PEG 2000MME and 0.1 M Bis-Tris pH 6.5 at 18 C., VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.51 Å R-free 0.306 |
| 3NNU Crystal structure of P38 alpha in complex with DP1376 Deposited 2010-06-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–354（354 aa）
|
Not recorded | EDB 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；20% PEG 3350, 200MM LITIUM CITRATE, SOAKED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.0
|
Resolution 2.40 Å R-free 0.227 |
| 3NNV Crystal structure of P38 alpha in complex with DP437 Deposited 2010-06-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–354（354 aa）
|
Not recorded | 437 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；20% PEG 3350, 200MM LITIUM CITRATE, SOAKED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.0
|
Resolution 2.10 Å R-free 0.235 |
| 3NNW Crystal structure of P38 alpha in complex with DP802 Deposited 2010-06-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–354（354 aa）
|
Not recorded | EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；20% PEG 3350, 200MM LITIUM CITRATE, SOAKED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.0
|
Resolution 1.89 Å R-free 0.213 |
| 3NNX Crystal structure of phosphorylated P38 alpha in complex with DP802 Deposited 2010-06-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–354（354 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；290 K；25% PEG 3350, 100MM SODIUM ACETATE PH 4.5, CO-CRSTALLIZED WITH COMPOUND, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
|
Resolution 2.28 Å R-free 0.285 |
| 3NWW P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor Deposited 2010-07-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 3NW 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.09 Å R-free 0.254 |
| 3O8P Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding Deposited 2010-08-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：D168G | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 BOG octyl beta-D-glucopyranoside × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG4000, 0.1M cacodylic acid, 50mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.276 |
| 3O8T Conformational plasticity of p38 MAP kinase DFG-motif mutants in response to inhibitor binding Deposited 2010-08-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：F169A | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG4000, 0.1M Cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.282 |
| 3O8U Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding Deposited 2010-08-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：F169Y | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG4000, 0.1M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.285 |
| 3OBG Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding Deposited 2010-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：F169G | SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-15% PEG 4000, 0.1M Cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.323 |
| 3OBJ Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding Deposited 2010-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：F169R | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-15% PEG 4000, 0.1M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.287 |
| 3OC1 Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding Deposited 2010-08-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
Fragment：kinase domain
|
Mutation：F169G | BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；10-20% PEG4000, 0.1M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.59 Å R-free 0.303 |
| 3OCG P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor Deposited 2010-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | OCG 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.21 Å R-free 0.270 |
| 3OD6 Crystal structure of p38alpha Y323T active mutant Deposited 2010-08-11 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Mutation：Y323T | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2 M KF, 17% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.68 Å R-free 0.283 |
| 3ODY Crystal structure of p38alpha Y323Q active mutant Deposited 2010-08-12 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Mutation：Y323Q | BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；17% PEG 3350, 0.15 M KF, 0.1 M Hepes, 25mM b-OG, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.304 |
| 3ODZ Crystal structure of P38alpha Y323R active mutant Deposited 2010-08-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Mutation：Y323R | BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；17% PEG 3350, 0.15M KF, 0.1M Hepes, 25mM b-OG, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.282 |
| 3OEF Crystal structure of Y323F inactive mutant of p38alpha MAP kinase Deposited 2010-08-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Mutation：Y323F | BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.25；277 K；17% (w/v) PEG 3350, 0.1M Hepes pH 7.25, 0.2M KF, and 25mM b-OG, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.221 |
| 3PG3 Human p38 MAP Kinase in Complex with RL182 Deposited 2010-10-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：C119S, C162S, A172C, F327L | BOG octyl beta-D-glucopyranoside × 1 DG7 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.261 |
| 3QUD Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone Deposited 2011-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 2 N3F {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.278 |
| 3QUE Human p38 MAP Kinase in Complex with Skepinone-L Deposited 2011-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 2 3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.70 Å R-free 0.311 |
| 3RIN p38 kinase crystal structure in complex with small molecule inhibitor Deposited 2011-04-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | I2O N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；22% PEG3350, 0.2 M sodium chloride, 1 mM THP, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.308 |
| 3ROC Crystal structure of human p38 alpha complexed with a pyrimidinone compound Deposited 2011-04-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide × 1 29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；20-30% PEG3000, 10MM CaCl2, 50MM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.276 |
| 3S3I p38 kinase crystal structure in complex with small molecule inhibitor Deposited 2011-05-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4–352（349 aa）
|
Not recorded | CQ0 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；22% PEG3350, 0.2 M sodium chloride, 0.1 M Bis-Tris, pH 6.5, 1 mM THP, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.258 |
| 3S4Q P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor Deposited 2011-05-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | NK0 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5 MM MAGNESIUM SULFATE
|
Resolution 2.27 Å R-free 0.327 |
| 3U8W Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor Deposited 2011-10-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；25% PEG3350, 0.2M Magnesium Chloride, 0.1M BIS-TRIS, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.255 |
| 3UVP Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；100mM MES, 25% PEG 4000, 50mM n-BOG, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.297 |
| 3UVQ Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | FS8 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100mM MES, 24 % PEG 4000, 50mM n-BOG, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.318 |
| 3UVR Human p38 MAP Kinase in Complex with KM064 Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100mM MES, 22% PEG 4000, 50mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.245 |
| 3ZS5 Structural basis for kinase selectivity of three clinical p38alpha inhibitors Deposited 2011-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
Fragment：RESIDUES 2-360
|
Not recorded | SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE × 1 BOG octyl beta-D-glucopyranoside × 2 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；HANGING DROP, ROOM TEMP, 20 MM HEPES PH7.1, 50 MM NACL, 10 MM DTT, 5% GLYCEROL, 0.1 G/L METHIONINE, 28% PEG 4K,0.1 M MES PH=6.5, 50 MM N-OCTYL-BETAGLUCOSIDE. CRYOPROTECTANT 28% PEG 4K, 0.1M MES PH5.9, 50 MM N-OCTYL-BETAGLUCOSIDE, 20% ETHYLENE GLYCOL.
|
Resolution 1.60 Å R-free 0.215 |
| 3ZSG X-ray structure of p38alpha bound to TAK-715 Deposited 2011-06-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | T75 TAK-715 × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 1.89 Å R-free 0.233 |
| 3ZSH X-ray structure of p38alpha bound to SCIO-469 Deposited 2011-06-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.05 Å R-free 0.255 |
| 3ZSI X-ray structure of p38alpha bound to VX-745 Deposited 2011-06-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；pH 6.5
|
Resolution 2.40 Å R-free 0.271 |
| 3ZYA Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone Deposited 2011-08-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
100 MM HEPES (PH 7.4), 20 % PEG 8000, 1 MM MGCL2
|
Resolution 1.90 Å R-free 0.209 |
| 4A9Y P38ALPHA MAP KINASE BOUND TO CMPD 8 Deposited 2011-11-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.20 Å R-free 0.250 |
| 4AA0 P38ALPHA MAP KINASE BOUND TO CMPD 2 Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | AA0 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 1.80 Å R-free 0.255 |
| 4AA4 P38ALPHA MAP KINASE BOUND TO CMPD 22 Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | QC0 N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.30 Å R-free 0.255 |
| 4AA5 P38ALPHA MAP KINASE BOUND TO CMPD 33 Deposited 2011-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NQB N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.38 Å R-free 0.260 |
| 4AAC P38ALPHA MAP KINASE BOUND TO CMPD 29 Deposited 2011-12-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | AAV N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；6-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
|
Resolution 2.50 Å R-free 0.305 |
| 4DLI Human p38 MAP kinase in complex with RL87 Deposited 2012-02-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.91 Å R-free 0.255 |
| 4DLJ Human p38 MAP kinase in complex with RL163 Deposited 2012-02-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 6RG 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.314 |
| 4E5A The W197A mutant of p38a MAP kinase Deposited 2012-03-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；3%-17% (w/v) PEG 3350, 0.1M Hepes pH 6.5-7.25, 0.2M KF, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.87 Å R-free 0.253 |
| 4E5B Structure of p38a MAP kinase without BOG Deposited 2012-03-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；3%-17% (w/v) PEG 3350, 0.1M Hepes pH 6.5-7.25, 0.2M KF, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.279 |
| 4E6A p38a-PIA23 complex Deposited 2012-03-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；13%-17% (w/v) PEG 3350, 0.1M Hepes pH 6.5-7.25, 0.2M KF, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.09 Å R-free 0.273 |
| 4E6C p38a-perifosine Complex Deposited 2012-03-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；13%-17% (w/v) PEG 3350, 0.1M Hepes pH 6.5-7.25, 0.2M KF, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.39 Å R-free 0.292 |
| 4E8A The crystal structure of p38a MAP kinase in complex with PIA24 Deposited 2012-03-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；277 K；13%-17% (w/v) PEG 3350, 0.1M Hepes pH 6.5-7.25, 0.2M KF, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.70 Å R-free 0.313 |
| 4EH2 Human p38 MAP kinase in complex with NP-F1 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OK 3-phenylquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.274 |
| 4EH3 Human p38 MAP kinase in complex with NP-F2 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | NAR NARINGENIN × 1 IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.277 |
| 4EH4 Human p38 MAP kinase in complex with NP-F3 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OL phenyl(piperidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, pH 6.5, 19-24% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.317 |
| 4EH5 Human p38 MAP kinase in complex with NP-F4 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OM benzyl pyridine-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.285 |
| 4EH6 Human p38 MAP kinase in complex with NP-F5 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0ON N-phenylpyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.277 |
| 4EH7 Human p38 MAP kinase in complex with NP-F6 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OO (3-phenoxyphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.265 |
| 4EH8 Human p38 MAP kinase in complex with NP-F7 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OP [3-(benzyloxy)phenyl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.282 |
| 4EH9 Human p38 MAP kinase in complex with NP-F11 and RL87 Deposited 2012-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.280 |
| 4EHV Human p38 MAP kinase in complex with NP-F10 and RL87 Deposited 2012-04-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one × 3 IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 19-24% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.60 Å R-free 0.252 |
| 4EWQ Human p38 alpha MAPK in complex with a pyridazine based inhibitor Deposited 2012-04-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
Fragment：Mitogen-activated protein kinase 14
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 MWL 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine × 2 ZN ZINC ION × 1 CL CHLORIDE ION × 1 BME BETA-MERCAPTOETHANOL × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1< BisTris (pH 5.5), 17% PEG 10,000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.229 |
| 4F9W Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor Deposited 2012-05-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 LM4 N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-amine × 1 ZN ZINC ION × 1 ACT ACETATE ION × 1 BME BETA-MERCAPTOETHANOL × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.216 |
| 4F9Y Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor Deposited 2012-05-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 LM3 N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 1.85 Å R-free 0.200 |
| 4FA2 Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 Deposited 2012-05-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 SB0 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol × 1 EDO 1,2-ETHANEDIOL × 1 BME BETA-MERCAPTOETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.215 |
| 4GEO P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A) Deposited 2012-08-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Mutation：M194A,L195A,H228A,I229A,Y258A | BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.25；277 K；15% w/v PEG3350, 0.1 M HEPES, pH 7.25, 0.2 M potassium fluoride, 25 mM beta-octyl glucoside, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.66 Å R-free 0.255 |
| 4KIN Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 1.97 Å R-free 0.217 |
| 4KIN Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 1.97 Å R-free 0.217 |
| 4KIN Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–360（359 aa）
|
Not recorded | 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 1.97 Å R-free 0.217 |
| 4KIN Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–360（359 aa）
|
Not recorded | 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 1.97 Å R-free 0.217 |
| 4KIP Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.27 Å R-free 0.286 |
| 4KIP Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | 1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.27 Å R-free 0.286 |
| 4KIQ Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 2.50 Å R-free 0.228 |
| 4KIQ Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–360（359 aa）
|
Not recorded | 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 2.50 Å R-free 0.228 |
| 4KIQ Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–360（359 aa）
|
Not recorded | 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 2.50 Å R-free 0.228 |
| 4KIQ Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE Deposited 2013-05-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–360（359 aa）
|
Not recorded | 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5MM MAGNESIUM SULFATE
|
Resolution 2.50 Å R-free 0.228 |
| 4L8M Human p38 MAP kinase in complex with a Dibenzoxepinone Deposited 2013-06-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
Fragment：p38 MAP Kinase
|
Not recorded | BOG octyl beta-D-glucopyranoside × 2 F46 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 22% PEG4000, 50 mM n-BOG, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.279 |
| 4R3C Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate Deposited 2014-08-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 3GF 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.075M Ammonium Acetate, 0.1M BisTris (pH 5.5), 16% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.06 Å R-free 0.217 |
| 4ZTH Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery Deposited 2015-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | VVT 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 BME BETA-MERCAPTOETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1 BisTris (pH 5.5), 17% PEG 10,000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.15 Å R-free 0.240 |
| 5ETA Structure of MAPK14 with bound the KIM domain of the Toxoplasma protein GRA24 Deposited 2015-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M MgCl2, 0.1M Tris/HCl pH 8.5, 25-28% PEG 3350
|
Resolution 2.80 Å R-free 0.290 |
| 5ETA Structure of MAPK14 with bound the KIM domain of the Toxoplasma protein GRA24 Deposited 2015-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M MgCl2, 0.1M Tris/HCl pH 8.5, 25-28% PEG 3350
|
Resolution 2.80 Å R-free 0.290 |
| 5ETC Structure of inactive MAPK14 with ordered Activation Loop Deposited 2015-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.5 to 1.6 M (NH4)2SO4, 50mM MgCl2 and 50 mM TRIS/HCl pH 8.0
|
Resolution 2.42 Å R-free 0.242 |
| 5ETF Structure of dead kinase MAPK14 with bound the KIM domain of MKK6 Deposited 2015-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% (w/v) PEG 3350 and 0.1 mM Bis-Tris pH6.5
|
Resolution 2.40 Å R-free 0.231 |
| 5ETI Structure of dead kinase MAPK14 Deposited 2015-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M Na Formate pH 7.0
|
Resolution 2.80 Å R-free 0.225 |
| 5ML5 Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b Deposited 2016-12-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 3 1VI 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2,
20-30 % PEG4000,
50 mM BOG
|
Resolution 1.90 Å R-free 0.240 |
| 5MTX Dibenzooxepinone inhibitor 12b in complex with p38 MAPK Deposited 2017-01-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FJI 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.3
20-30 % PEG4000
25 mM BOG
|
Resolution 1.80 Å R-free 0.233 |
| 5MTY Dibenzosuberone inhibitor 8e in complex with p38 MAPK Deposited 2017-01-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | HB9 ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.3
20-30 % PEG4000
25 mM BOG
|
Resolution 2.31 Å R-free 0.271 |
| 5MZ3 P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] Deposited 2017-01-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C162S | 8EN ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；19% PEG8000, 20mM Mg acetate and 0.1M Hepes pH7
|
Resolution 2.15 Å R-free 0.197 |
| 5N63 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 8OW ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2,
20-30 % PEG4000
|
Resolution 2.40 Å R-free 0.228 |
| 5N64 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 8OH 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
50 mM BOG
|
Resolution 2.40 Å R-free 0.241 |
| 5N65 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 8OT 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
50 mM BOG
|
Resolution 2.00 Å R-free 0.216 |
| 5N66 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BW1 ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine × 1 B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
50 mM BOG
|
Resolution 2.40 Å R-free 0.238 |
| 5N67 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9l Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 8ON 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
50 mM BOG
|
Resolution 1.90 Å R-free 0.222 |
| 5N68 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 8OK 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
50 mM BOG
|
Resolution 1.85 Å R-free 0.220 |
| 5O8U Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C Deposited 2017-06-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：yes | 9O5 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
|
Resolution 2.00 Å R-free 0.252 |
| 5O8V Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C Deposited 2017-06-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 9O2 ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2
20-30 % PEG4000
|
Resolution 2.00 Å R-free 0.269 |
| 5OMG p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 Deposited 2017-07-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 9Y8 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2,
20-30 % PEG4000,
50 mM BOG
|
Resolution 2.00 Å R-free 0.245 |
| 5OMH p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 Deposited 2017-07-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 9Y5 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；100 mM MES pH 5.6-6.2,
20-30 % PEG4000,
50 mM BOG
|
Resolution 2.50 Å R-free 0.277 |
| 5TBE Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 Deposited 2016-09-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 78L ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES, 21-29 % PEG4000, 25 mM BOG
|
Resolution 2.44 Å R-free 0.254 |
| 5TCO Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1 Deposited 2016-09-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | 79Q 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide × 1 BOG octyl beta-D-glucopyranoside × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；100 mM MES, 22% PEG4000, 50 mM n-BOG
|
Resolution 2.10 Å R-free 0.270 |
| 5WJJ Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors Deposited 2017-07-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | AQY N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；18.% PEG 3350, 0.06M MES, 0.04M MES_Na
|
Resolution 1.60 Å R-free 0.237 |
| 5XYX The structure of p38 alpha in complex with a triazol inhibitor Deposited 2017-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | FTZ N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Sodium citrate, Ammonium sulfate, HEPES
|
Resolution 2.61 Å R-free 0.260 |
| 5XYY The structure of p38 alpha in complex with a triazol inhibitor Deposited 2017-07-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | P0F 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Sodium citrate, Ammonium sulfate, HEPES
|
Resolution 1.70 Å R-free 0.201 |
| 6ANL Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors Deposited 2017-08-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Mutation：C119S, C162S | T75 TAK-715 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；15.% PEG 8000, 0.08M NP_HEPES, 0.02M NP_HEPES_Na
|
Resolution 2.00 Å R-free 0.263 |
| 6HWT Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) Deposited 2018-10-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 3 GXH 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 40mM BOG
|
Resolution 1.70 Å R-free 0.234 |
| 6HWU Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) Deposited 2018-10-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 3 GE5 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 40mM BOG
|
Resolution 2.30 Å R-free 0.247 |
| 6HWV Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) Deposited 2018-10-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 3 GEW 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 40mM BOG
|
Resolution 1.70 Å R-free 0.197 |
| 6M95 Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 Deposited 2018-08-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | J8S (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277.15 K；16.% PEG 3350, 0.06M MES, 0.04M MES_Na
|
Resolution 1.80 Å R-free 0.208 |
| 6M9L Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 Deposited 2018-08-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | J9G 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277.2 K；24.% PEG MME 5000, 0.1M MES_Na
|
Resolution 2.45 Å R-free 0.270 |
| 6OHD P38 in complex with T-3220137 Deposited 2019-04-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | MKP 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20.% PEG 3350, 0.1M MES_Na
|
Resolution 2.50 Å R-free 0.253 |
| 6QDZ P38 alpha complex with AR117045 Deposited 2019-01-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 HYK 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG 3000, Calcium Chloride, CHES
|
Resolution 1.73 Å R-free 0.246 |
| 6QE1 P38 alpha complex with AR117046 Deposited 2019-01-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine × 1 HYW 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG 3000, Calcium Chloride, CHES
|
Resolution 1.85 Å R-free 0.222 |
| 6QYX p38(alpha) MAP kinase with the activation loop of ERK2 Deposited 2019-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–172（172 aa）
Chain A
184–360（177 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES pH 7.5,
0.2 M KF,
13%-17% (w/v) PEG 3350,
25 mM beta-D-octyl glucoside (bOG)
|
Resolution 1.66 Å R-free 0.242 |
| 6RFO ERK2 MAP kinase with the activation loop of p38alpha Deposited 2019-04-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
162–182（21 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.8 M ammonium sulfate, 0.1 M Bis-tris pH 6.8 or 6.5, 2% (w/v) PEG 550
|
Resolution 1.70 Å R-free 0.219 |
| 6SFI Crystal structure of p38 alpha in complex with compound 75 (MCP33) Deposited 2019-08-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | LB5 ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；277.15 K；25% MMW PEG smears, 0.1M MES pH 6.2
|
Resolution 1.60 Å R-free 0.203 |
| 6SFJ Crystal structure of p38 alpha in complex with compound 77 (MCP41) Deposited 2019-08-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | LBB ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；277.15 K；17.5% MMW PEG smears, 0.1M MES pH 6.2
|
Resolution 1.95 Å R-free 0.227 |
| 6SFK Crystal structure of p38 alpha in complex with compound 81 (MCP42) Deposited 2019-08-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 LB8 ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；17.5% MMW PEG smears, 0.1M MES pH 6.0
|
Resolution 1.80 Å R-free 0.218 |
| 6SFO MAPK14 with bound inhibitor SR-318 Deposited 2019-08-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | NA SODIUM ION × 1 LBE 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；5% HMW PEG smears, 0.1M MES
|
Resolution 1.75 Å R-free 0.236 |
| 6TCA Phosphorylated p38 and MAPKAPK2 complex with inhibitor Deposited 2019-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.3；295 K；100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO.
1.0 M(NH4)2SO4 in the reservoir
|
Resolution 3.70 Å R-free 0.297 |
| 6TCA Phosphorylated p38 and MAPKAPK2 complex with inhibitor Deposited 2019-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.3；295 K；100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO.
1.0 M(NH4)2SO4 in the reservoir
|
Resolution 3.70 Å R-free 0.297 |
| 6TCA Phosphorylated p38 and MAPKAPK2 complex with inhibitor Deposited 2019-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.3；295 K；100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO.
1.0 M(NH4)2SO4 in the reservoir
|
Resolution 3.70 Å R-free 0.297 |
| 6TCA Phosphorylated p38 and MAPKAPK2 complex with inhibitor Deposited 2019-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain H
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.3；295 K；100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO.
1.0 M(NH4)2SO4 in the reservoir
|
Resolution 3.70 Å R-free 0.297 |
| 6ZQS Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) Deposited 2020-07-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；14% PEG 3350, 0.1 M cacodylate ph 6.5
|
Resolution 1.95 Å R-free 0.223 |
| 6ZWP p38a bound with SR348 Deposited 2020-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | OE8 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；278 K；15% MMW PegSmear
0.1 M MES
|
Resolution 1.90 Å R-free 0.251 |
| 8A8M Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 Deposited 2022-06-23 | 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
1–360（360 aa）
|
Mutation：T180V | AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 2 MG MAGNESIUM ION × 4 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE；blot for 3.5 seconds
|
Resolution 4.00 Å |
| 8VXE Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 Deposited 2024-02-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Not recorded | A1AD9 (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；277 K；10% PEG6000, 0.1 MES/NaOH pH 5.0
|
Resolution 1.85 Å R-free 0.289 |
| 8X3M Crystal structure of p38alpha with an allosteric inhibitor 2 Deposited 2023-11-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | B8Z ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1M Ammonium acetate, 0.1M HEPES pH7.5, 15% w/v PEG 3350
|
Resolution 1.85 Å R-free 0.226 |
| 8YD9 Crystal structure of p38alpha with an allosteric inhibitor 3 Deposited 2024-02-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | 6GI 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine × 1 GOL GLYCEROL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；anmonium acetate, HEPES, PEG 3350
|
Resolution 1.66 Å R-free 0.205 |
| 9CJ1 Dual phosphorylated human p38 alpha bound to nilotinib Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 6 NIL Nilotinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；8mg/mL phosphorylated p38 alpha incubated with 250uM nilotinib with a final DMSO concentration of 5% set with a 1:1 ratio with 100 mM BIS-TRIS pH 6.0 and 23% PEG3350
|
Resolution 1.80 Å R-free 0.232 |
| 9CJ2 Dual phosphorylated human p38 alpha Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；8mg/mL phosphorylated p38 alpha set at a 1:1 ratio with 100 mM MES pH 6.5, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 30% PEG8000
|
Resolution 2.83 Å R-free 0.308 |
| 9CJ2 Dual phosphorylated human p38 alpha Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；8mg/mL phosphorylated p38 alpha set at a 1:1 ratio with 100 mM MES pH 6.5, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 30% PEG8000
|
Resolution 2.83 Å R-free 0.308 |
| 9CJ3 Dual phosphorylated human p38 alpha bound to pexmetinib Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 2 PDO 1,3-PROPANDIOL × 1 A1AWV Pexmetinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；8mg/mL phosphorylated p38 alpha incubated with 250uM pexmetinib with a final DMSO concentration of 5% set at a 1:1 ratio with 100 mM MES pH 6.5, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 30% PEG8000
|
Resolution 1.95 Å R-free 0.189 |
| 9CJ4 Dual phosphorylated human p38 alpha bound to BIRB796 Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 5 PEG DI(HYDROXYETHYL)ETHER × 4 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；8mg/mL phosphorylated p38 alpha was incubated with 250uM BIRB796 with a final DMSO concentration of 5% and set at a 1:1 ratio with 100 mM BIS-TRIS pH 5.5, 200 mM ammonium sulfate, and 25% PEG3350
|
Resolution 1.80 Å R-free 0.199 |
| 9CJ5 Unphosphorylated human p38 alpha bound to pexmetinib Deposited 2024-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 A1AWV Pexmetinib × 1 PDO 1,3-PROPANDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；8mg/mL p38 alpha incubated with 250uM pexmetinib with a final DMSO concentration of 5% set at a 1:1 ratio with 100 mM MES pH 6.0, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 20% PEG6000
|
Resolution 3.30 Å R-free 0.276 |
| 9D6P Human p38alpha MAP Kinase in complex with (Naphthalen-1-yl)pyridazine derivative GDK767-7 Deposited 2024-08-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–353（349 aa）
|
Not recorded | A1IKD N',N'-dimethyl-N-(6-naphthalen-1-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1< BisTris (pH 5.5), 20% PEG 10,000
|
Resolution 2.13 Å R-free 0.244 |
| 9D75 Human p38alpha MAP Kinase in complex with 1-(Cyclohexylmethyl)-1H-indazole derivative; OSF346 Deposited 2024-08-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–353（349 aa）
|
Not recorded | A1A2L 1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-6-carboxamide × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1M BisTris (pH 5.5), 20% PEG 10,000
|
Resolution 2.13 Å R-free 0.236 |
| 9D7N Human p38alpha MAP Kinase in complex with 1-Isobutyl-1H-indazole derivative; OSF267 Deposited 2024-08-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
5–353（349 aa）
|
Not recorded | A1A2O 5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1M BisTris (pH 5.5), 20% PEG 10,000
|
Resolution 1.97 Å R-free 0.257 |
| 9D8G Human p38alpha MAP Kinase in complex with (Naphthalen-2-yl)pyridazine derivative; KES29 Deposited 2024-08-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 A1IKC N',N'-dimethyl-N-(6-naphthalen-2-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1M Ammonium Acetate, 0.1M BisTris (pH 5.5), 20% PEG 10,000
|
Resolution 2.13 Å R-free 0.249 |
| 9MHB Crystal Structure of Human P38 alpha MAPK In Complex with MW01-14-064SRM Deposited 2024-12-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1BLA (5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；292 K；Protein: 20.0 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.3), 1mM TCEP;
Screen: 0.15M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 16% (w/v) PEG1000;
Soak: 3 hrs, 5mM ligand in screen solution;
Cryo: 10% Glycerol in screen solution.
|
Resolution 1.65 Å R-free 0.202 |
| 9NYT Crystal structure of Human p38 alpha MAPK in Complex with MW01-32-154JS Deposited 2025-03-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 A1B7S (3P)-3-(naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine × 1 F50 ETHANEPEROXOIC ACID × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；20% PEG 10000
0.1M Ammonium Acetate
0.1M Bis-Tris (pH 5.5)
|
Resolution 2.16 Å R-free 0.240 |
| 9O4L Crystal structure of Human p38 alpha MAPK in Complex with MW01-8 -066WH Deposited 2025-04-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 A1B8B 6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.075M Ammonium Acetate, 0.1M BisTris (pH 5.5), 16% PEG 10000
|
Resolution 2.27 Å R-free 0.241 |
| 9Q5B Crystal Structure of Human P38 alpha MAPK in Complex with MW01-21-114SRM Deposited 2025-08-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–360（359 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 A1CRZ (3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；Protein: 9.2 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.3), 1mM TCEP;
Screen: 0.1M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 17% (w/v) PEG10000, 2mM 4FPP (4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine);
Soak: 24 hrs, 5mM ligand (MW01-25-195SRM) in screen solution;
Cryo: 0.1M Bis-Tris (pH 5.5), 20% (w/v) PEG10000
|
Resolution 2.05 Å R-free 0.236 |
| 9R25 Sorafenib in complex with p38alpha (MAPK14) Deposited 2025-04-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE × 1 BOG octyl beta-D-glucopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES, 21-29 % PEG4000, 25 mM BOG
|
Resolution 1.80 Å R-free 0.210 |
| 9R27 Regorafenib in complex with p38alpha (MAPK14) Deposited 2025-04-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | BOG octyl beta-D-glucopyranoside × 1 A1JCR 4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoranyl-phenoxy]-~{N}-methyl-pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES pH 5.6-6.3 20-30 % PEG4000 25 mM BOG
|
Resolution 2.60 Å R-free 0.257 |
| 9Y8B Human p38 ALPHA MAPK:MW164 pyridazine inhibitor complex Deposited 2025-09-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 2 A1CTD (3P)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；292 K；Protein: 20.0 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.3), 1mM TCEP; Screen: 0.15M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 16% (w/v) PEG1000; Soak: 24 hrs, 5mM ligand in screen solution; Cryo: 10% Glycerol in screen solution.
|
Resolution 1.97 Å R-free 0.221 |
| 9YLH Human p38 ALPHA MAPK:MW01-8-105SRM N,N-Dimethyl-6-phenyl-5-(4-pyridinyl)-3-pyridazinamine inhibitor complex Deposited 2025-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 A1CX9 N,N-dimethyl-6-phenyl-5-(pyridin-4-yl)pyridazin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 17% (w/v) PEG10000, 2mM 4FPP (4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine);
Soak: 24 hrs, 5mM ligand (MW01-8-105SRM) in screen solution;
Cryo: 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG10000
|
Resolution 2.02 Å R-free 0.239 |
| 9YTY Human p38 ALPHA MAPK:MW01-7-081aSRM inhibitor complex Deposited 2025-10-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–360（360 aa）
|
Not recorded | GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE × 1 A1BB6 3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 17% (w/v) PEG10000, 2mM 4FPP (4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine);
Soak: 24 hrs, 5mM ligand (MW01-7-081aSRM in screen solution;
Cryo: 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG10000
|
Resolution 2.25 Å R-free 0.254 |
266 other PDB entries and 288 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | MK14_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain X； PDBConstruct 9–367； UniProt 1–359 |
