3wi6

Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor

Method: X-RAY DIFFRACTION D_max: 138.6 Å Quality: GOOD

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

MAP kinase-activated protein kinase 2

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 homooligomer Homooligomer Protein × 12 PDB declaration: dodecameric（12） Consistent with protein copy count	Chain A； UniProt 41–364 Chain B； UniProt 41–364 Chain C； UniProt 41–364 Chain D； UniProt 41–364 Chain E； UniProt 41–364 Chain F； UniProt 41–364	Fragment：UNP residues 41-364	YRZ N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine × 12	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；0.1M Na-Acetate, 1.6M Ammonium Sulphate, 200mM NaCl, 1.4mM Deoxi Big Chap, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K	Resolution 2.99 Å R-free 0.283

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 3WI6	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1KWP Crystal Structure of MAPKAP2 Deposited 2002-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–400（400 aa）	Not recorded	HG MERCURY (II) ION × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.15；298 K；2 M Na/K phosphate, pH 5.15, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
1KWP Crystal Structure of MAPKAP2 Deposited 2002-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–400（400 aa）	Not recorded	HG MERCURY (II) ION × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.15；298 K；2 M Na/K phosphate, pH 5.15, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
1KWP Crystal Structure of MAPKAP2 Deposited 2002-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–400（400 aa） Chain B 1–400（400 aa）	Not recorded	HG MERCURY (II) ION × 42	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.15；298 K；2 M Na/K phosphate, pH 5.15, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
1NXK Crystal structure of staurosporine bound to MAP KAP kinase 2 Deposited 2003-02-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–400（400 aa） Fragment：MK2	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；2M ammonium sulfate, 100 mM HEPES pH 7.5, 2% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 2.70 Å R-free 0.274
1NXK Crystal structure of staurosporine bound to MAP KAP kinase 2 Deposited 2003-02-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–400（400 aa） Fragment：MK2	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；2M ammonium sulfate, 100 mM HEPES pH 7.5, 2% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 2.70 Å R-free 0.274
1NXK Crystal structure of staurosporine bound to MAP KAP kinase 2 Deposited 2003-02-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–400（400 aa） Fragment：MK2	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；2M ammonium sulfate, 100 mM HEPES pH 7.5, 2% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 2.70 Å R-free 0.274
1NXK Crystal structure of staurosporine bound to MAP KAP kinase 2 Deposited 2003-02-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–400（400 aa） Fragment：MK2	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；2M ammonium sulfate, 100 mM HEPES pH 7.5, 2% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 2.70 Å R-free 0.274
1NXK Crystal structure of staurosporine bound to MAP KAP kinase 2 Deposited 2003-02-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 1–400（400 aa） Fragment：MK2 Chain B 1–400（400 aa） Fragment：MK2 Chain C 1–400（400 aa） Fragment：MK2 Chain D 1–400（400 aa） Fragment：MK2	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 12 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；2M ammonium sulfate, 100 mM HEPES pH 7.5, 2% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 2.70 Å R-free 0.274
1NY3 Crystal structure of ADP bound to MAP KAP kinase 2 Deposited 2003-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–400（400 aa）	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；2.0M Ammonium Sulfate, pH unbuffered, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 3.00 Å R-free 0.292
1NY3 Crystal structure of ADP bound to MAP KAP kinase 2 Deposited 2003-02-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 1–400（400 aa）	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；2.0M Ammonium Sulfate, pH unbuffered, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 3.00 Å R-free 0.292
2JBO Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	PO4 PHOSPHATE ION × 1 P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；1.5-1.6M SODIUM POTASSIUM PHOSPHATE PH 4.5, 0.014M DEOXY-BIGCHAP. THE INHIBITOR WAS SOAKED INTO CRYSTALS GROWN INITIALLY FROM MK2-ADP	Resolution 3.10 Å R-free 0.274
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2JBP Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) Deposited 2006-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 41–364（324 aa） Fragment：KINASE DOMAIN, RESIDUES 41-364	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.8-2.0M SODIUM POTTASIUM PHOSPHATE PH 7.5, 0.0003M INHIBITOR	Resolution 3.31 Å R-free 0.279
2OKR Crystal Structure of the P38a-MAPKAP kinase 2 Heterodimer Deposited 2007-01-17	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 C 370–393（24 aa） Fragment：residues 370-393	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 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 F 370–393（24 aa） Fragment：residues 370-393	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 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 C 1–400（400 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 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 1–400（400 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
2OZA Structure of p38alpha complex Deposited 2007-02-25	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 47–400（354 aa） Fragment：MK2	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；5 to 20% PEG 4000, 100mM Na Citrate, 5mM DTT, pH 6.0, vapor diffusion, hanging drop, temperature 298K	Resolution 2.70 Å R-free 0.296
2P3G Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2 Deposited 2007-03-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain X 45–371（327 aa） Fragment：N- and C-terminally truncated	Not recorded	F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；Protein solution (5 mg/ml) euqilibrated against 1.6 - 2.0 M sodium malonate at pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 3.80 Å R-free 0.374
2PZY Structure of MK2 Complexed with Compound 76 Deposited 2007-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2	Not recorded	B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；100 mM HEPES pH 7.5, 1.85 M AMMONIUM SULFATE, vapor diffusion, hanging drop, temperature 297K	Resolution 2.90 Å R-free 0.313
2PZY Structure of MK2 Complexed with Compound 76 Deposited 2007-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2	Not recorded	B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；100 mM HEPES pH 7.5, 1.85 M AMMONIUM SULFATE, vapor diffusion, hanging drop, temperature 297K	Resolution 2.90 Å R-free 0.313
2PZY Structure of MK2 Complexed with Compound 76 Deposited 2007-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2	Not recorded	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；100 mM HEPES pH 7.5, 1.85 M AMMONIUM SULFATE, vapor diffusion, hanging drop, temperature 297K	Resolution 2.90 Å R-free 0.313
2PZY Structure of MK2 Complexed with Compound 76 Deposited 2007-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；100 mM HEPES pH 7.5, 1.85 M AMMONIUM SULFATE, vapor diffusion, hanging drop, temperature 297K	Resolution 2.90 Å R-free 0.313
2PZY Structure of MK2 Complexed with Compound 76 Deposited 2007-05-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2 Chain B 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2 Chain C 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2 Chain D 41–364（324 aa） Fragment：MAPK-Activated protein kinase 2	Not recorded	B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE × 6 STU STAUROSPORINE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；100 mM HEPES pH 7.5, 1.85 M AMMONIUM SULFATE, vapor diffusion, hanging drop, temperature 297K	Resolution 2.90 Å R-free 0.313
3A2C Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2) Deposited 2009-05-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain B 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain C 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain D 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain E 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain F 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain G 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain H 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain I 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain J 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain K 41–364（324 aa） Fragment：kinase domaine, residues 41-364 Chain L 41–364（324 aa） Fragment：kinase domaine, residues 41-364	Not recorded	PDY N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine × 24 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.90 Å R-free 0.335
3FPM Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 Deposited 2009-01-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；296 K；1600 mM Sodium Malonate pH 5, 1 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 3.30 Å R-free 0.337
3FPM Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 Deposited 2009-01-05	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；296 K；1600 mM Sodium Malonate pH 5, 1 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 296K	Resolution 3.30 Å R-free 0.337
3FYJ Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) Deposited 2009-01-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain X 45–371（327 aa） Fragment：MK-2 kinase module and the auto-inhibitory domain	Not recorded	B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；MK-2 protein at 5 mg/ml is equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 3.80 Å R-free 0.388
3FYJ Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) Deposited 2009-01-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain X 45–371（327 aa） Fragment：MK-2 kinase module and the auto-inhibitory domain	Not recorded	B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；MK-2 protein at 5 mg/ml is equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 3.80 Å R-free 0.388
3FYK Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) Deposited 2009-01-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain X 45–371（327 aa） Fragment：MK-2 kinase module and the auto-inhibitory domain	Not recorded	B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；MK-2 protein at 5 mg/ml equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, vapor diffusion, hanging drop, temperature 298K	Resolution 3.50 Å R-free 0.296
3FYK Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) Deposited 2009-01-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain X 45–371（327 aa） Fragment：MK-2 kinase module and the auto-inhibitory domain	Not recorded	B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；MK-2 protein at 5 mg/ml equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, vapor diffusion, hanging drop, temperature 298K	Resolution 3.50 Å R-free 0.296
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 41–364（324 aa） Fragment：Protein kinase domain Chain B 41–364（324 aa） Fragment：Protein kinase domain Chain C 41–364（324 aa） Fragment：Protein kinase domain Chain D 41–364（324 aa） Fragment：Protein kinase domain Chain E 41–364（324 aa） Fragment：Protein kinase domain Chain F 41–364（324 aa） Fragment：Protein kinase domain Chain G 41–364（324 aa） Fragment：Protein kinase domain Chain H 41–364（324 aa） Fragment：Protein kinase domain Chain I 41–364（324 aa） Fragment：Protein kinase domain Chain J 41–364（324 aa） Fragment：Protein kinase domain Chain K 41–364（324 aa） Fragment：Protein kinase domain Chain L 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 16 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 17 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 41–364（324 aa） Fragment：Protein kinase domain Chain B 41–364（324 aa） Fragment：Protein kinase domain Chain C 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain D 41–364（324 aa） Fragment：Protein kinase domain Chain E 41–364（324 aa） Fragment：Protein kinase domain Chain F 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain G 41–364（324 aa） Fragment：Protein kinase domain Chain H 41–364（324 aa） Fragment：Protein kinase domain Chain I 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain J 41–364（324 aa） Fragment：Protein kinase domain Chain K 41–364（324 aa） Fragment：Protein kinase domain Chain L 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3GOK Binding site mapping of protein ligands Deposited 2009-03-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 41–364（324 aa） Fragment：Protein kinase domain	Not recorded	P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；273 K；40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.20 Å R-free 0.258
3KA0 MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide Deposited 2009-10-16	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–366（320 aa） Fragment：Kinase Domain	Mutation：T222E	MK3 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；2M Sodium Malonate pH 5.5 Anapoe 80 , VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.265
3KC3 MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine Deposited 2009-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 41–364（324 aa） Fragment：Kinase domain Chain F 41–364（324 aa） Fragment：Kinase domain Chain H 41–364（324 aa） Fragment：Kinase domain	Not recorded	MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；1.75 M Ammonium Sulfate, 0.1 M Na Citrate, pH 8.0., VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.298
3KC3 MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine Deposited 2009-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain B 41–364（324 aa） Fragment：Kinase domain Chain E 41–364（324 aa） Fragment：Kinase domain Chain J 41–364（324 aa） Fragment：Kinase domain	Not recorded	MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；1.75 M Ammonium Sulfate, 0.1 M Na Citrate, pH 8.0., VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.298
3KC3 MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine Deposited 2009-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain C 41–364（324 aa） Fragment：Kinase domain Chain I 41–364（324 aa） Fragment：Kinase domain Chain L 41–364（324 aa） Fragment：Kinase domain	Not recorded	MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；1.75 M Ammonium Sulfate, 0.1 M Na Citrate, pH 8.0., VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.298
3KC3 MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine Deposited 2009-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain D 41–364（324 aa） Fragment：Kinase domain Chain G 41–364（324 aa） Fragment：Kinase domain Chain K 41–364（324 aa） Fragment：Kinase domain	Not recorded	MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；1.75 M Ammonium Sulfate, 0.1 M Na Citrate, pH 8.0., VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.298
3KC3 MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine Deposited 2009-10-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 12 PDB declaration: dodecameric	Chain A 41–364（324 aa） Fragment：Kinase domain Chain B 41–364（324 aa） Fragment：Kinase domain Chain C 41–364（324 aa） Fragment：Kinase domain Chain D 41–364（324 aa） Fragment：Kinase domain Chain E 41–364（324 aa） Fragment：Kinase domain Chain F 41–364（324 aa） Fragment：Kinase domain Chain G 41–364（324 aa） Fragment：Kinase domain Chain H 41–364（324 aa） Fragment：Kinase domain Chain I 41–364（324 aa） Fragment：Kinase domain Chain J 41–364（324 aa） Fragment：Kinase domain Chain K 41–364（324 aa） Fragment：Kinase domain Chain L 41–364（324 aa） Fragment：Kinase domain	Not recorded	MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine × 11	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；1.75 M Ammonium Sulfate, 0.1 M Na Citrate, pH 8.0., VAPOR DIFFUSION, SITTING DROP, temperature 291.0K	Resolution 2.90 Å R-free 0.298
3KGA Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor Deposited 2009-10-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa） Fragment：Kinase domain	Mutation：DELTA216-236, P237G	MG MAGNESIUM ION × 1 LX9 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；0.1M BICINE, 1.3M SODIUM MALONATE, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.55 Å R-free 0.235
3M2W Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor Deposited 2010-03-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa） Fragment：Kinase domain	Mutation：DELTA216-236, P237G	L8I 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.3；298 K；0.1M BICINE, 1.3M SODIUM MALONATE, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.41 Å R-free 0.227
3M42 Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor Deposited 2010-03-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa） Fragment：Kinase domain	Mutation：DELTA216-236, P237G	MG MAGNESIUM ION × 1 HGF 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；3.0M Na Formate, 0.1M Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.68 Å R-free 0.232
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2B MK2 kinase bound to Compound 5b Deposited 2011-03-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 47–364（318 aa） Fragment：UNP residues 47-364	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100 mM Tris, 2.3 M AmSO4, pH 8.5, vapor diffusion, hanging drop, temperature 293K	Resolution 2.90 Å R-free 0.316
3R2Y MK2 kinase bound to Compound 1 Deposited 2011-03-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 46–364（319 aa） Fragment：Kinase domain, UNP residues 46-364	Not recorded	MLI MALONATE ION × 2 P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.6 M Sodium Malonate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	Resolution 3.00 Å R-free 0.334
3R30 MK2 kinase bound to Compound 2 Deposited 2011-03-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 46–364（319 aa） Fragment：Kinase domain, UNP residues 46-364	Not recorded	CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.8 M Sodium Malonate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	Resolution 3.20 Å R-free 0.332
3R30 MK2 kinase bound to Compound 2 Deposited 2011-03-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 46–364（319 aa） Fragment：Kinase domain, UNP residues 46-364	Not recorded	CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.8 M Sodium Malonate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	Resolution 3.20 Å R-free 0.332
3R30 MK2 kinase bound to Compound 2 Deposited 2011-03-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 46–364（319 aa） Fragment：Kinase domain, UNP residues 46-364	Not recorded	CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；1.8 M Sodium Malonate, pH 5.0, vapor diffusion, hanging drop, temperature 293K	Resolution 3.20 Å R-free 0.332
4TYH Ternary complex of P38 and MK2 with a P38 inhibitor Deposited 2014-07-08	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 51–400（350 aa） Fragment：UNP residues 51-400	Not recorded	39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；9% PEG 4K, 100mM NaCit, pH 5.6	Resolution 3.00 Å R-free 0.313
6T8X Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide Deposited 2019-10-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 41–338（298 aa） Chain B 41–338（298 aa） Chain C 41–338（298 aa） Chain D 41–338（298 aa） Chain E 41–338（298 aa） Chain F 41–338（298 aa）	Mutation：T222E, T334E Mutation：T222E, T334E Mutation：T222E, T334E Mutation：T222E, T334E Mutation：T222E, T334E Mutation：T222E, T334E	B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one × 6 CL CHLORIDE ION × 6 MW8 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；295 K；1.3M NaMalonate, 0.1M Hepes pH6.0, 0.5% jeffamine ED2003	Resolution 2.81 Å R-free 0.247
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 A 41–400（360 aa）	Not recorded	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 C 41–400（360 aa）	Not recorded	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 E 41–400（360 aa）	Not recorded	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 G 41–400（360 aa）	Not recorded	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
7NRY Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj Deposited 2021-03-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain X 45–371（327 aa）	Not recorded	B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one × 3 CL CHLORIDE ION × 3 MLA MALONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；MK-2 protein at 5 mg/ml is equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 3.80 Å R-free 0.275
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 47–364（318 aa）	Mutation：S216G	MLA MALONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 47–364（318 aa）	Mutation：S216G	MLA MALONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 47–364（318 aa）	Mutation：S216G	MLA MALONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XU4 The Crystal Structure of MAPK2 from Biortus. Deposited 2024-01-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 47–364（318 aa）	Mutation：S216G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003	Resolution 3.40 Å R-free 0.263
8XX1 The Crystal Structure of MAPKAP kinase 2 domain from Biortus Deposited 2024-01-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 47–364（318 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH 7, 0.5% v/v Jeffamine ED2003	Resolution 2.55 Å R-free 0.245
9R59 Crystal structure of MAPKAPK2 with a covalent compound GCL334 targeting lysine Deposited 2025-05-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 48–364（317 aa）	Not recorded	A1JH4 5-[3-[bis(oxidanyl)-$l^{3}-sulfanyl]oxy-4-chloranyl-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；1M succinic acid, 1% PEG2000 MME, 0.1M HEPES pH 7.0	Resolution 3.00 Å R-free 0.229

30 other PDB entries and 104 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	MAPK2_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–324； UniProt 41–364 Author chain B； PDBConstruct 1–324； UniProt 41–364 Author chain C； PDBConstruct 1–324； UniProt 41–364 Author chain D； PDBConstruct 1–324； UniProt 41–364 Author chain E； PDBConstruct 1–324； UniProt 41–364 Author chain F； PDBConstruct 1–324； UniProt 41–364

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

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

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

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3wi6
Deposition date deposition_date	2013-09-06
Structure title title	Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor
Keywords keywords	;Gly-rich loop formed, ATP-binding, Kinase, Nucleotide-binding, Phosphoprotein, Serine/threonine-protein kinase, Transferase-Transferase inhibitor complex ;; Transferase/Transferase inhibitor
Experimental Method method	X-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier	45.11 Å
Radius of gyration Rg (electron density) rg_electron	44.49 Å
Forward intensity I(0) i0	528854000.00
Molecular weight molecular_weight	192940.0 kDa
Excluded volume excluded_volume	242890 Å³
Envelope volume envelope_volume	357560 Å³
Hydration-shell volume shell_volume	65645 Å³
Envelope diameter envelope_diameter	138.3 Å
Shell Rg shell_rg	51.33 Å
Envelope Rg envelope_rg	42.88 Å
Shape Rg shape_rg	44.52 Å
Total Rg total_rg	44.72 Å
Total atoms total_atoms	13553
Residues n_residues	1696
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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

Maximum dimension Dmax dmax	138.6 Å
Rg (real space) rg_real	44.94 Å
Rg uncertainty (real space) rg_real_error	1.19 Å
I(0) (real space) i0_real	5.2890e+08
I(0) uncertainty (real space) i0_real_error	9.3060e+06
Rg (reciprocal space) rg_reciprocal	45.11 Å
I(0) (reciprocal space) i0_reciprocal	529000000.0000
Solution quality estimate total_estimate	0.8948
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	59.4 Å
Skewness Skewness skewness	0.085
Kurtosis Kurtosis kurtosis	-0.708
Angular range angular_range	— – 0.1750 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	39310000.0000
Real-space data points n_real_points	36
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.979; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.693

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Description description	MAP kinase-activated protein kinase 2
Molecular weight formula_weight	37521.3 kDa
EC 编号 ec_number	2.7.11.1
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F
Atom count atom_count	13553

QQFPQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSHNSLTTPCYTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
Molecular weight formula_weight	258.3 kDa
Source method src_method	syn
Copy count entity_count	6

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7. Fold Classification (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d3wi6a_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

Domain ID domain_id	d3wi6b_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

Domain ID domain_id	d3wi6c_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

Domain ID domain_id	d3wi6d_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

Domain ID domain_id	d3wi6e_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

Domain ID domain_id	d3wi6f_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.7 — Protein kinases, catalytic subunit

CATH v4.4 (12 domains)

Domain ID domain_id	3wi6A01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6A02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	3wi6B01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6B02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	3wi6C01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6C02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	3wi6D01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6D02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	3wi6E01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6E02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	3wi6F01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	3wi6F02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

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8. Citations (1)

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Unit-cell length a length_a	180.061 Å
Unit-cell length b length_b	179.684 Å
Unit-cell length c length_c	254.101 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	48

Space group space_group	I 21 21 21
Space-group number int_tables_number	24
Crystal system crystal_system	—

Resolution resolution	2.990 Å
Low-resolution limit resolution_low	30.000 Å
R factor r_factor	0.2424
R_work r_work	0.2403
R_free r_free	0.2829

fit	/app/data/saxs_computation/wi/3wi6/3wi6.fit
pddf	/app/data/pr_computation/wi/3wi6/3wi6.pr.out
profile	/app/data/saxs_computation/wi/3wi6/3wi6.dat