7nti

Structure of TAK1 in complex with compound 22

Method: X-RAY DIFFRACTION D_max: 69.0 Å Quality: GOOD

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

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

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	Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 31–303	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

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 7NTI	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 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
4O91 Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 Deposited 2013-12-31	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 OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750)	Not recorded	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
4O91 Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 Deposited 2013-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 31–303（273 aa） Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750)	Not recorded	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
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 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 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 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 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 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
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 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 29 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 6–278； UniProt 31–303

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

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	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

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 7NTI	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 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
4O91 Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 Deposited 2013-12-31	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：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750)	Not recorded	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
4O91 Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 Deposited 2013-12-31	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 468–504（37 aa） Fragment：KINASE DOMAIN OF TAK1 (UNP O43318 RESIDUES 31-303) AND RESIDUES 468-504 OF TAB1 (UNP Q15750)	Not recorded	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
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 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 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 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
8GW3 Crystal structure of human TAK1 kinase domain fused with TAB1 Deposited 2022-09-16	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 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 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 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 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 43 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 279–315； 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

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	7nti
Deposition date deposition_date	2021-03-09
Structure title title	Structure of TAK1 in complex with compound 22
Keywords keywords	Kinase, inhibitor, TRANSFERASE; TRANSFERASE
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	20.78 Å
Radius of gyration Rg (electron density) rg_electron	19.71 Å
Forward intensity I(0) i0	19585500.00
Molecular weight molecular_weight	34130.0 kDa
Excluded volume excluded_volume	42922 Å³
Envelope volume envelope_volume	49744 Å³
Hydration-shell volume shell_volume	21009 Å³
Envelope diameter envelope_diameter	74.2 Å
Shell Rg shell_rg	26.37 Å
Envelope Rg envelope_rg	20.11 Å
Shape Rg shape_rg	19.71 Å
Total Rg total_rg	20.62 Å
Total atoms total_atoms	2395
Residues n_residues	293
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	69.0 Å
Rg (real space) rg_real	20.70 Å
Rg uncertainty (real space) rg_real_error	0.47 Å
I(0) (real space) i0_real	1.9590e+07
I(0) uncertainty (real space) i0_real_error	2.4310e+05
Rg (reciprocal space) rg_reciprocal	20.72 Å
I(0) (reciprocal space) i0_reciprocal	19590000.0000
Solution quality estimate total_estimate	0.8041
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	26.0 Å
Skewness Skewness skewness	0.271
Kurtosis Kurtosis kurtosis	-0.294
Angular range angular_range	— – 0.3800 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	5184000.0000
Real-space data points n_real_points	70
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.817; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
Molecular weight formula_weight	35520.9 kDa
EC 编号 ec_number	2.7.11.25
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	2526

GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTACDIQTHMTNNKGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHGEQSVVTAP

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	Spodoptera frugiperda

Entity 2 Entity 2 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 3 Entity 3 non-polymer

Description description	DIMETHYL SULFOXIDE
Molecular weight formula_weight	78.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	;~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide ;
Molecular weight formula_weight	435.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	84

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8. Citations (1)

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Unit-cell length a length_a	58.165 Å
Unit-cell length b length_b	134.542 Å
Unit-cell length c length_c	152.693 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	8

Space group space_group	I 2 2 2
Space-group number int_tables_number	23
Crystal system crystal_system	—

Resolution resolution	1.980 Å
Low-resolution limit resolution_low	28.600 Å
R factor r_factor	0.2219
R_work r_work	0.2205
R_free r_free	0.2491

fit	/app/data/saxs_computation/nt/7nti/7nti.fit
pddf	/app/data/pr_computation/nt/7nti/7nti.pr.out
profile	/app/data/saxs_computation/nt/7nti/7nti.dat

Structure of TAK1 in complex with compound 22

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

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

State in the Current Structure

Other States of the Same Protein in the Database

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

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)