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4o91

Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1

Method: X-RAY DIFFRACTION Dmax: 69.7 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera

Homo sapiens

UniProt O43318

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 31–303 Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750) NG2 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 2.39 Å R-free 0.207
2 Insufficient information Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 31–303 Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750) NG2 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide × 4 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 2.39 Å R-free 0.207

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 4O91 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2EVA Structural Basis for the Interaction of TAK1 Kinase with its Activating Protein TAB1 Deposited 2005-10-31 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 31–303（273 aa）
Chain A 468–497（30 aa）
Not recorded ADN ADENOSINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.7M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.00 Å R-free 0.231
2YIY Crystal structure of compound 8 bound to TAK1-TAB Deposited 2011-05-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：KINASE DOMAIN, RESIDUES 31-303, C-TERMINAL DOMAIN, RESIDUES 468-497
Not recorded YIY (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1 M TRIS-HCL PH 7.5, 0.6 M SODIUM CITRATE, 0.2 M NACL, 10 MM DTT.
Resolution 2.49 Å R-free 0.245
4GS6 Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol Deposited 2012-08-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded EDO 1,2-ETHANEDIOL × 10 1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.55-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.245
4L3P Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1 Deposited 2013-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：SEE REMARK 999
Not recorded 1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M Tris, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.68 Å R-free 0.268
4L52 Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 Deposited 2013-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：SEE REMARK 999
Not recorded 1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M TRIS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.54 Å R-free 0.230
4L53 Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 Deposited 2013-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：SEE REMARK 999
Not recorded 1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M TRIS, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.55 Å R-free 0.238
5E7R Crystal structure of TL10-81 bound to TAK1-TAB1 Deposited 2015-10-13 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP O43318 residues 31-303, UNP Q15750 residues 468-504
Not recorded 5KW 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate pH 7.0, 0.2 M NaCl, 0.1 M Tris pH 7.0, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor
Resolution 2.11 Å R-free 0.246
5GJD Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V3 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.79 Å R-free 0.245
5GJF Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V4 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；1.94M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.89 Å R-free 0.234
5GJG Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V5 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.61 Å R-free 0.221
5J7S Crystal structure of SM1-71 bound to TAK1-TAB1 Deposited 2016-04-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP O43318 residues 31-303, Q15750 residues 468-504
Not recorded 6H3 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine; Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor.
Resolution 2.37 Å R-free 0.240
5J8I Crystal structure of TL11-113 bound to TAK1-TAB1 Deposited 2016-04-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP O43318 residues 31-303, Q15750 residues 468-504
Not recorded 6H4 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine;
Resolution 2.40 Å R-free 0.244
5J9L Crystal structure of CPT1691 bound to TAK1-TAB1 Deposited 2016-04-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded 6HF N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine
Resolution 2.75 Å R-free 0.243
5JGA Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c Deposited 2016-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6KC N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.00 Å R-free 0.221
5JGB Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6JV N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.80 Å R-free 0.244
5JGD Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6KD N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 3.10 Å R-free 0.215
5JH6 Crystal structure of TL10-92 bound to TAK1-TAB1 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded T92 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor
Resolution 2.37 Å R-free 0.253
5JK3 Crystal structure of TL11-128 bound to TAK1-TAB1 Deposited 2016-04-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded 6L4 ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0
Resolution 2.37 Å R-free 0.266
5V5N Crystal structure of Takinib bound to TAK1 Deposited 2017-03-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded EDH N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 10mM DTT. 20% Ethyleneglycol as cryoprotectant.
Resolution 2.01 Å R-free 0.222
7NTH Structure of TAK1 in complex with compound 54 Deposited 2021-03-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 1 URW 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；0.30 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.6
Resolution 1.97 Å R-free 0.225
7NTI Structure of TAK1 in complex with compound 22 Deposited 2021-03-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Not recorded GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 2 UWZ ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；0.60 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.9
Resolution 1.98 Å R-free 0.249
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 15–303（289 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 15–303（289 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 15–303（289 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 15–303（289 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
9FPD Crystal structure of human TAK1/TAB1 fusion protein in complex with compound S1 Deposited 2024-06-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–303（273 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) A1IED 6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris HCl pH 7.25, 0.9 M Tri-sodium citrate, 0.2 M sodium chloride, 10 mM DTT
Resolution 2.40 Å R-free 0.222
9NXF Crystal structure of CN:Tak1 complex Deposited 2025-03-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 422–442（21 aa）
Mutation：Q441R,D442P Non-standard monomer：Yes (specific site not provided by mmCIF) FE FE (III) ION × 1 PEG DI(HYDROXYETHYL)ETHER × 2 CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；298 K；200 mM Sodium citrate tribasic pH 8.4, 22% PEG 3350, 3% ethanol. Microseeding
Resolution 3.13 Å R-free 0.295
9NXF Crystal structure of CN:Tak1 complex Deposited 2025-03-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric
Chain F 422–442（21 aa）
Mutation：Q441R,D442P Non-standard monomer：Yes (specific site not provided by mmCIF) FE FE (III) ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 CA CALCIUM ION × 4 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；298 K；200 mM Sodium citrate tribasic pH 8.4, 22% PEG 3350, 3% ethanol. Microseeding
Resolution 3.13 Å R-free 0.295

24 other PDB entries and 28 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name M3K7_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 5–277； UniProt 31–303

Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera

Homo sapiens

UniProt Q15750

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 468–504 Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750) NG2 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 2.39 Å R-free 0.207
2 Insufficient information Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 468–504 Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750) NG2 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide × 4 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 2.39 Å R-free 0.207

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 4O91 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2J4O Structure of TAB1 Deposited 2006-09-01 Different construct 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 1–401（401 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-401
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；TAB1, WAS CONCENTRATED TO 14.1 MG/ML, AND CRYSTALLISED BY VAPOUR DIFFUSION. 1 MICROL OF PROTEIN WAS MIXED WITH 1 MICROL OF MOTHER LIQUOR (100 MM HEPES PH 7.5, 1.5 M LI2SO4) AND 0.25 MICROL 100 MM BACL2. HEXAGONALLY-SHAPED CRYSTALS APPEARED WITHIN THREE DAYS.
Resolution 2.25 Å R-free 0.236
2POM TAB1 with manganese ion Deposited 2007-04-26 Different construct 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 1–370（370 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-370
Not recorded MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；1.5M Li2SO4, 0.1M Hepes, 1mM MnCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.27 Å R-free 0.233
2POP The Crystal Structure of TAB1 and BIR1 complex Deposited 2007-04-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–132（132 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-370
Chain A 152–370（219 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-370
Chain C 1–132（132 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-370
Chain C 152–370（219 aa） Fragment：N-TERMINAL PP2C-LIKE DOMAIN, RESIDUES 1-370
Mutation：Residues 133-151 were deleted Mutation：Residues 133-151 were deleted Mutation：Residues 133-151 were deleted Mutation：Residues 133-151 were deleted ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；295 K；8.5% PEG8000, 4% ethylene glycol, 100mM Hepes, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.10 Å R-free 0.254
2YDS CpOGA D298N in complex with TAB1-derived O-GlcNAc peptide Deposited 2011-03-24 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain T 392–398（7 aa） Fragment：RESIDUES 392-398
Not recorded NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CD CADMIUM ION × 19 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；pH 8.5
Resolution 2.55 Å R-free 0.238
2YIY Crystal structure of compound 8 bound to TAK1-TAB Deposited 2011-05-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–497（30 aa） Fragment：KINASE DOMAIN, RESIDUES 31-303, C-TERMINAL DOMAIN, RESIDUES 468-497
Not recorded YIY (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1 M TRIS-HCL PH 7.5, 0.6 M SODIUM CITRATE, 0.2 M NACL, 10 MM DTT.
Resolution 2.49 Å R-free 0.245
4AY6 Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide Deposited 2012-06-18 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 E 389–401（13 aa） Fragment：RESIDUES 389-401
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9.3；1.45 M K2HPO4, 10 MM EDTA, 1 % XYLITOL, pH 9.3
Resolution 3.30 Å R-free 0.272
4AY6 Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide Deposited 2012-06-18 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 389–401（13 aa） Fragment：RESIDUES 389-401
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9.3；1.45 M K2HPO4, 10 MM EDTA, 1 % XYLITOL, pH 9.3
Resolution 3.30 Å R-free 0.272
4AY6 Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide Deposited 2012-06-18 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 G 389–401（13 aa） Fragment：RESIDUES 389-401
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9.3；1.45 M K2HPO4, 10 MM EDTA, 1 % XYLITOL, pH 9.3
Resolution 3.30 Å R-free 0.272
4AY6 Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide Deposited 2012-06-18 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 389–401（13 aa） Fragment：RESIDUES 389-401
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9.3；1.45 M K2HPO4, 10 MM EDTA, 1 % XYLITOL, pH 9.3
Resolution 3.30 Å R-free 0.272
4GS6 Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol Deposited 2012-08-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded EDO 1,2-ETHANEDIOL × 10 1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.55-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound crystals are backsoaked with inhibitor, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.245
4KA3 Structure of MAP kinase in complex with a docking peptide Deposited 2013-04-22 Different construct 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 395–415（21 aa） Fragment：UNP residues 395-415
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.86；294 K；100mM Hepes, 22% polyacrylic acid 5100, pH 7.86, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.71 Å R-free 0.267
4L3P Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1 Deposited 2013-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：SEE REMARK 999
Not recorded 1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M Tris, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.68 Å R-free 0.268
4L52 Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 Deposited 2013-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–496（29 aa） Fragment：SEE REMARK 999
Not recorded 1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M TRIS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.54 Å R-free 0.230
4L53 Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 Deposited 2013-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–496（29 aa） Fragment：SEE REMARK 999
Not recorded 1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75 M sodium citrate, 0.2 M sodium chloride, 0.1 M TRIS, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.55 Å R-free 0.238
5DIY Thermobaculum terrenum O-GlcNAc hydrolase mutant - D120N Deposited 2015-09-01 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain P 392–398（7 aa） Fragment：UNP residues 392-398
Not recorded NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；38% PEG-4000, 400 mM sodium acetate, 0.1 M Tris-HCl
Resolution 2.06 Å R-free 0.236
5DIY Thermobaculum terrenum O-GlcNAc hydrolase mutant - D120N Deposited 2015-09-01 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain Q 392–398（7 aa） Fragment：UNP residues 392-398
Not recorded NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；38% PEG-4000, 400 mM sodium acetate, 0.1 M Tris-HCl
Resolution 2.06 Å R-free 0.236
5E7R Crystal structure of TL10-81 bound to TAK1-TAB1 Deposited 2015-10-13 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP O43318 residues 31-303, UNP Q15750 residues 468-504
Not recorded 5KW 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate pH 7.0, 0.2 M NaCl, 0.1 M Tris pH 7.0, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor
Resolution 2.11 Å R-free 0.246
5GJD Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V3 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.79 Å R-free 0.245
5GJF Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V4 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；1.94M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.89 Å R-free 0.234
5GJG Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4 Deposited 2016-06-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6V5 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.61 Å R-free 0.221
5J7S Crystal structure of SM1-71 bound to TAK1-TAB1 Deposited 2016-04-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP O43318 residues 31-303, Q15750 residues 468-504
Not recorded 6H3 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine; Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor.
Resolution 2.37 Å R-free 0.240
5J8I Crystal structure of TL11-113 bound to TAK1-TAB1 Deposited 2016-04-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP O43318 residues 31-303, Q15750 residues 468-504
Not recorded 6H4 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine;
Resolution 2.40 Å R-free 0.244
5J9L Crystal structure of CPT1691 bound to TAK1-TAB1 Deposited 2016-04-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–497（30 aa）
Not recorded 6HF N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine
Resolution 2.75 Å R-free 0.243
5JGA Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c Deposited 2016-04-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6KC N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.00 Å R-free 0.221
5JGB Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6JV N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 2.80 Å R-free 0.244
5JGD Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa） Fragment：UNP residues 31-303,UNP residues 468-504
Not recorded 6KD N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294 K；1.7M sodium potassium phosphate, 20%(v/v) Glycerol as cryoprotectant
Resolution 3.10 Å R-free 0.215
5JH6 Crystal structure of TL10-92 bound to TAK1-TAB1 Deposited 2016-04-20 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded T92 2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor
Resolution 2.37 Å R-free 0.253
5JK3 Crystal structure of TL11-128 bound to TAK1-TAB1 Deposited 2016-04-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded 6L4 ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.65-0.75 M sodium citrate, 0.2 M NaCl, 0.1 M Tris, and 5mM adenosine. Adenosine bound TAK1-TAB1 crystals are backsoaked with inhibitor, pH 7.0
Resolution 2.37 Å R-free 0.266
5NZZ Crystal structure of phosphorylated p38aMAPK in complex with TAB1 Deposited 2017-05-15 Different construct 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 1–504（504 aa）
Not recorded NI NICKEL (II) ION × 1 AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20% PEG3350, 0.1M magensium chloride, 0.1M magnesium sulphate, 0.1M Tris pH8.5
Resolution 2.60 Å R-free 0.271
5NZZ Crystal structure of phosphorylated p38aMAPK in complex with TAB1 Deposited 2017-05-15 Different construct 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 1–504（504 aa）
Not recorded NI NICKEL (II) ION × 2 AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20% PEG3350, 0.1M magensium chloride, 0.1M magnesium sulphate, 0.1M Tris pH8.5
Resolution 2.60 Å R-free 0.271
5NZZ Crystal structure of phosphorylated p38aMAPK in complex with TAB1 Deposited 2017-05-15 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–504（504 aa）
Not recorded NI NICKEL (II) ION × 2 AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20% PEG3350, 0.1M magensium chloride, 0.1M magnesium sulphate, 0.1M Tris pH8.5
Resolution 2.60 Å R-free 0.271
5NZZ Crystal structure of phosphorylated p38aMAPK in complex with TAB1 Deposited 2017-05-15 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1–504（504 aa）
Not recorded NI NICKEL (II) ION × 1 AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；20% PEG3350, 0.1M magensium chloride, 0.1M magnesium sulphate, 0.1M Tris pH8.5
Resolution 2.60 Å R-free 0.271
5O90 Crystal structure of a P38alpha T185G mutant in complex with TAB1 peptide. Deposited 2017-06-15 Different construct 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 386–414（29 aa） Fragment：UNP residues 386-414
Not recorded SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20% PEG3350 0.2M Na/K Tartrate 0.1M pH7.0 Bis-Tris Propane
Resolution 2.49 Å R-free 0.275
5V5N Crystal structure of Takinib bound to TAK1 Deposited 2017-03-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–497（30 aa）
Not recorded EDH N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 10mM DTT. 20% Ethyleneglycol as cryoprotectant.
Resolution 2.01 Å R-free 0.222
7NTH Structure of TAK1 in complex with compound 54 Deposited 2021-03-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 1 URW 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；0.30 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.6
Resolution 1.97 Å R-free 0.225
7NTI Structure of TAK1 in complex with compound 22 Deposited 2021-03-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 2 UWZ ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；0.60 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.9
Resolution 1.98 Å R-free 0.249
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 468–504（37 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 468–504（37 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 468–504（37 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；2% (v/v) Tacsimate pH7.0, 0.1M HEPES pH 7.5, 20%(w/v) PEG3350
Resolution 2.05 Å R-free 0.258
8XI8 The Crystal Structure of TAB1 from Biortus. Deposited 2023-12-19 Different construct 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 1–370（370 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2M Li2SO4, 0.1M Tris-HCl pH8.5, 16% PEG 4000
Resolution 3.35 Å R-free 0.252
9FPD Crystal structure of human TAK1/TAB1 fusion protein in complex with compound S1 Deposited 2024-06-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 468–504（37 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) A1IED 6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris HCl pH 7.25, 0.9 M Tri-sodium citrate, 0.2 M sodium chloride, 10 mM DTT
Resolution 2.40 Å R-free 0.222

32 other PDB entries and 42 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name TAB1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 278–314； UniProt 468–504

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

SAXS scattering curve SAXS Profile

SAXS profile for 4o91

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4o91
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4o91
Deposition date deposition_date2013-12-31
Structure title titleCrystal Structure of type II inhibitor NG25 bound to TAK1-TAB1
Keywords keywords;Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, TRANSFERASE-TRANSFERASE INHIBITOR complex ;; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier21.09 Å
Radius of gyration Rg (electron density) rg_electron20.02 Å
Forward intensity I(0) i018937800.00
Molecular weight molecular_weight33668.0 kDa
Excluded volume excluded_volume42393 ų
Envelope volume envelope_volume49480 ų
Hydration-shell volume shell_volume20749 ų
Envelope diameter envelope_diameter71.2 Å
Shell Rg shell_rg26.49 Å
Envelope Rg envelope_rg20.35 Å
Shape Rg shape_rg20.03 Å
Total Rg total_rg20.90 Å
Total atoms total_atoms2369
Residues n_residues293
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax69.7 Å
Rg (real space) rg_real21.03 Å
Rg uncertainty (real space) rg_real_error0.43 Å
I(0) (real space) i0_real1.8940e+07
I(0) uncertainty (real space) i0_real_error2.3280e+05
Rg (reciprocal space) rg_reciprocal21.04 Å
I(0) (reciprocal space) i0_reciprocal18940000.0000
Solution quality estimate total_estimate0.8118
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary25.6 Å
Skewness Skewness skewness0.278
Kurtosis Kurtosis kurtosis-0.321
Angular range angular_range— – 0.3750 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha5332000.0000
Real-space data points n_real_points69
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.851; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id4o91A01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id4o91A02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
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8. Citations (1)

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9. Files and Curves (10)