SERINE/THREONINE-PROTEIN KINASE CHK1
HOMO SAPIENS
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 1–289 | Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289 | DBQ DEBROMOHYMENIALDISINE × 1 SO3 SULFITE ION × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：pH 7.5；pH 7.50 | Resolution 2.10 Å R-free 0.262 |
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 2C3J | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 10HY Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine) Deposited 2026-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | A1C5F (11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG8000, 15-20% ethylene glycol, 0.1 M MES, pH 6.5, 5% 6-aminohexanoic acid
|
Resolution 2.03 Å R-free 0.218 |
| 10HZ Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 7 ((10aS,13aS)-3-cyclobutyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine) Deposited 2026-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | A1C5G (10aS,13aS)-3-cyclobutyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG8000, 15-20% ethylene glycol, 0.1 M MES, pH 6.5, 5% 6-aminohexanoic acid
|
Resolution 1.67 Å R-free 0.224 |
| 10IA Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine) Deposited 2026-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | A1C5H (10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG8000, 15-20% ethylene glycol, 0.1 M MES, pH 6.5, 5% 6-aminohexanoic acid
|
Resolution 1.74 Å R-free 0.228 |
| 1IA8 THE 1.7 A CRYSTAL STRUCTURE OF HUMAN CELL CYCLE CHECKPOINT KINASE CHK1 Deposited 2001-03-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：CHK1KD (RESIDUES 1-289)
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；286 K；13%PEG8k, 0.15M (NH4)2SO4, 0.1M NaCacodylate, and 2% glycerol., pH 6.8, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.70 Å R-free 0.235 |
| 1NVQ The Complex Structure Of Checkpoint Kinase Chk1/UCN-01 Deposited 2003-02-04 | 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
1–289（289 aa）
Fragment：CHK1KD (RESIDUES 1-289)
|
Not recorded | SO4 SULFATE ION × 1 UCN 7-HYDROXYSTAUROSPORINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG8000, ammonium sulfate, glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.234 |
| 1NVR The Complex Structure Of Checkpoint Kinase Chk1/Staurosporine Deposited 2003-02-04 | 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
1–289（289 aa）
Fragment：CHK1KD (RESIDUES 1-289)
|
Not recorded | SO4 SULFATE ION × 1 STU STAUROSPORINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG8000, ammonium sulfate, glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.226 |
| 1NVS The Complex Structure Of Checkpoint Kinase Chk1/SB218078 Deposited 2003-02-04 | 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
1–289（289 aa）
Fragment：CHK1KD (RESIDUES 1-289)
|
Not recorded | SO4 SULFATE ION × 1 UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG8000, ammonium sulfate, glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.255 |
| 1ZLT Crystal Structure of Chk1 Complexed with a Hymenaldisine Analog Deposited 2005-05-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：Chk1Kd (Residues 1-289)
|
Not recorded | SO4 SULFATE ION × 1 HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；PEG8000, ammonium sulfate, cacodylate, glycerol, pH 6.8, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.74 Å R-free 0.265 |
| 1ZYS Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor Deposited 2005-06-10 | 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
1–273（273 aa）
Fragment：residue 1-273
|
Not recorded | SO4 SULFATE ION × 1 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.260 |
| 23FC Cryo-EM structure of human ATR-ATRIP complex with ATPgammaS and Chk1 Deposited 2026-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain E
312–325（14 aa）
Chain F
312–325（14 aa）
|
Not recorded | AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 2 MG MAGNESIUM ION × 4 ZN ZINC ION × 4 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 2AYP Crystal Structure of CHK1 with an Indol Inhibitor Deposited 2005-09-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–269（269 aa）
Fragment：residues 1-269
|
Not recorded | 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.90 Å R-free 0.314 |
| 2BR1 Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-04-29 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN RESIDUES 1-289
|
Not recorded | PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.00 Å R-free 0.226 |
| 2BRB Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-04 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.10 Å R-free 0.272 |
| 2BRG Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-05 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.10 Å R-free 0.294 |
| 2BRH Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-05 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.10 Å R-free 0.257 |
| 2BRM Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.20 Å R-free 0.281 |
| 2BRN Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.80 Å R-free 0.285 |
| 2BRO Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity Deposited 2005-05-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.20 Å R-free 0.279 |
| 2C3K Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification Deposited 2005-10-10 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.60 Å R-free 0.280 |
| 2C3L Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification Deposited 2005-10-10 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.35 Å R-free 0.279 |
| 2CGU Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening Deposited 2006-03-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.50 Å R-free 0.271 |
| 2CGV Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening Deposited 2006-03-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.60 Å R-free 0.256 |
| 2CGW Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening Deposited 2006-03-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.20 Å R-free 0.249 |
| 2CGX Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening Deposited 2006-03-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.50
|
Resolution 2.20 Å R-free 0.258 |
| 2E9N Structure of h-CHK1 complexed with A767085 Deposited 2007-01-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | 76A 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.50 Å R-free 0.305 |
| 2E9O Structure of h-CHK1 complexed with AA582939 Deposited 2007-01-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.10 Å R-free 0.259 |
| 2E9P Structure of h-CHK1 complexed with A771129 Deposited 2007-01-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | 77A 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.60 Å R-free 0.296 |
| 2E9U Structure of h-CHK1 complexed with A780125 Deposited 2007-01-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | A25 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.00 Å R-free 0.277 |
| 2E9V Structure of h-CHK1 complexed with A859017 Deposited 2007-01-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–269（268 aa）
Fragment：residues 2-270
|
Not recorded | 85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.00 Å R-free 0.333 |
| 2E9V Structure of h-CHK1 complexed with A859017 Deposited 2007-01-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–269（268 aa）
Fragment：residues 2-270
|
Not recorded | 85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.00 Å R-free 0.333 |
| 2GDO 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors Deposited 2006-03-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | SO4 SULFATE ION × 2 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；100 mM cacodylic acid, pH 6.8,
100 mM NH4(SO4),
15% polyethylene glycol (PEG) 8000,
2% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 113K
|
Resolution 3.00 Å R-free 0.259 |
| 2GHG h-CHK1 complexed with A431994 Deposited 2006-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 3.50 Å R-free 0.314 |
| 2HOG crystal structure of Chek1 in complex with inhibitor 20 Deposited 2006-07-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–307（306 aa）
Fragment：kinase domain, residues 2-307
|
Not recorded | 710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M Ammonium sulfate, 2% glycerol, 0.1M cacodylate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.236 |
| 2HXL crystal structure of Chek1 in complex with inhibitor 1 Deposited 2006-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–307（306 aa）
Fragment：Chek1 kinase domain
|
Not recorded | 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.270 |
| 2HXQ crystal structure of Chek1 in complex with inhibitor 2 Deposited 2006-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–307（306 aa）
Fragment：Chek1 kinase domain
|
Not recorded | 373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.260 |
| 2HY0 crystal structure of chek1 in complex with inhibitor 22 Deposited 2006-08-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–307（306 aa）
Fragment：Chek1 kinase domain
|
Not recorded | 306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.234 |
| 2QHM crystal structure of Chek1 in complex with inhibitor 2a Deposited 2007-07-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–307（307 aa）
Fragment：Protein kinase domain, residues 1-307
|
Not recorded | 7CS (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M sodium cacodylate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.237 |
| 2QHN Crystal Structure of Chek1 in Complex with Inhibitor 1a Deposited 2007-07-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–307（307 aa）
Fragment：Protein kinase domain, residues 1-307
|
Not recorded | 582 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M sodium cacodylate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.230 |
| 2R0U Crystal Structure of Chek1 in Complex with Inhibitor 54 Deposited 2007-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–307（307 aa）
Fragment：Protein kinase domain
|
Not recorded | M54 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M sodium cacodylate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.218 |
| 2WMQ Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYQ N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.48 Å R-free 0.250 |
| 2WMR Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYR 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.43 Å R-free 0.260 |
| 2WMS Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYS [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.70 Å R-free 0.259 |
| 2WMT Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYT 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.55 Å R-free 0.257 |
| 2WMU Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYU 6-MORPHOLIN-4-YL-9H-PURINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.60 Å R-free 0.261 |
| 2WMV Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYV 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.01 Å R-free 0.241 |
| 2WMW Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZYW 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.43 Å R-free 0.250 |
| 2WMX Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2009-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | ZY6 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.45 Å R-free 0.244 |
| 2X8D Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration Deposited 2010-03-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：CHK1KD, RESIDUES 1-289
|
Not recorded | X8D 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；HANGING DROP. 3UL PLUS 3UL PROTEIN: 7 MG/ML, 25MM TRIS PH7.5, 500MM NACL, 5% GLYCEROL. 5MM DTT WELL: 15-17% (W/V) PEG8000, 250MM AMMONIUM SULPHATE, 2% (V/V) GLYCEROL AND 100 MM SODIUM CACODYLATE PH 6.8
|
Resolution 1.90 Å R-free 0.192 |
| 2X8E Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration Deposited 2010-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Not recorded | X8E 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；HANGING DROP 3UL PLUS 3UL PROTEIN: 7 MG/ML, 25MM TRIS PH7.5, 500MM NACL, 5% GLYCEROL, 5MM DTT, 2MM COMPOUND WELL: 12-16% (W/V) PEG3350, 100-200MM AMMONIUM SULPHATE, 2% (V/V) GLYCEROL AND 100 MM SODIUM CACODYLATE PH 6.5
|
Resolution 2.50 Å R-free 0.309 |
| 2X8I Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration Deposited 2010-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：CHK1KD, RESIDUES 1-289
|
Not recorded | X8I 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；HANGING DROP 3 UL PLUS 3UL PROTEIN: 7MG/ML, 2MM COMPOUND, 25MM TRIS PH7.5, 500MM NACL, 5% GLYCEROL. 5MM DTT WELL: 16-22% (W/V) PEG3350, 150MM AMMONIUM SULPHATE AND 100 MM BES PH 6.5
|
Resolution 1.92 Å R-free 0.224 |
| 2XEY Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2010-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YVQ 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.70 Å R-free 0.266 |
| 2XEZ Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2010-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | XEZ 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE × 1 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.25 Å R-free 0.237 |
| 2XF0 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2010-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 4UB 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.40 Å R-free 0.244 |
| 2YDI Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas Deposited 2011-03-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：CHK1KD, RESIDUES 1-289
|
Not recorded | SO4 SULFATE ION × 1 YDI 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.60 Å R-free 0.200 |
| 2YDJ Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas Deposited 2011-03-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.85 Å R-free 0.274 |
| 2YDJ Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas Deposited 2011-03-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.85 Å R-free 0.274 |
| 2YDK Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas Deposited 2011-03-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Not recorded | SO4 SULFATE ION × 1 GOL GLYCEROL × 5 YDK 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.226 |
| 2YER Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors Deposited 2011-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Not recorded | TQ1 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.83 Å R-free 0.175 |
| 2YEX Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors Deposited 2011-03-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
Fragment：CHK1KD, RESIDUES 1-276
|
Not recorded | GOL GLYCEROL × 7 YEX 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 1.30 Å R-free 0.164 |
| 2YM3 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YM3 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.01 Å R-free 0.203 |
| 2YM4 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 4YM ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID, PEG 3350.
|
Resolution 2.35 Å R-free 0.247 |
| 2YM5 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YM5 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID, PEG 3350.
|
Resolution 2.03 Å R-free 0.216 |
| 2YM6 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YM6 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 2.01 Å R-free 0.222 |
| 2YM7 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YM7 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile × 2 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID/PEG3350
|
Resolution 1.81 Å R-free 0.204 |
| 2YM8 Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors Deposited 2011-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | YM8 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE × 1 EDO 1,2-ETHANEDIOL × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
DL-MALIC ACID, PEG 3350.
|
Resolution 2.07 Å R-free 0.231 |
| 2YWP Crystal Structure of CHK1 with a Urea Inhibitor Deposited 2007-04-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
Fragment：residues 2-270
|
Not recorded | A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.90 Å R-free 0.297 |
| 3F9N Crystal structure of chk1 kinase in complex with inhibitor 38 Deposited 2008-11-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–307（306 aa）
Fragment：CHK1 kinase domain: UNP residues 2-307
|
Not recorded | 38M 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG 8000, 0.1M Ammonium sulfate, 2% Glycerol, 0.1M Cacodylate buffer pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.216 |
| 3JVR Characterization of the Chk1 allosteric inhibitor binding site Deposited 2009-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–272（271 aa）
Fragment：kinase domain
|
Not recorded | AGX (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；283 K；2.5-8% (w/v) PEG 8K, 0.1 M Hepes, 32-36% (v/v) ethylene glycol in 3-5 days, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 283.0K
|
Resolution 1.76 Å R-free 0.225 |
| 3JVS Characterization of the Chk1 allosteric inhibitor binding site Deposited 2009-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–272（271 aa）
Fragment：kinase domain
|
Not recorded | AGY 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；283 K；2.5-8% (w/v) PEG 8K, 0.1 M Hepes, 32-36% (v/v) ethylene glycol in 3-5 days, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 283.0K
|
Resolution 1.90 Å R-free 0.215 |
| 3NLB Novel kinase profile highlights the temporal basis of context dependent checkpoint pathways to cell death Deposited 2010-06-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：N-TERMINAL KINASE DOMAIN, RESIDUES 1-289
|
Not recorded | 5BE 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；pH 7.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.241 |
| 3OT3 X-ray crystal structure of compound 22k bound to human Chk1 kinase domain Deposited 2010-09-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：Chk1 kinase domain (UNP Residues 2-274)
|
Not recorded | 22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Tris-Cl pH 7.5, 25% v/v Glycerol, 2.5% v/v DMSO, 1% v/v 1-butanol, 4 to 10% v/v PEG 3.25K, VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 1.44 Å R-free 0.202 |
| 3OT8 X-ray crystal structure of compound 17r bound to human Chk1 kinase domain Deposited 2010-09-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：Chk1 kinase domain (UNP Residues 2-274)
|
Not recorded | MI5 N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Tris-Cl pH 7.5, 25% v/v Glycerol, 2.5% v/v DMSO, 1% v/v 1-butanol, 4 to 10% v/v PEG 3.25K, VAPOR DIFFUSION, HANGING DROP, temperature 296.K
|
Resolution 1.65 Å R-free 0.202 |
| 3PA3 X-ray crystal structure of compound 70 bound to human CHK1 kinase domain Deposited 2010-10-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：UNP Residues 2-274
|
Not recorded | C70 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
hanging drop；pH 7.5；298 K；0.1 M Tris-Cl pH 7.5, 1% v/v n-butanol, 2.5% v/v DMSO, 25% v/v Glycerol, 6-12% PEG 3.25K, 2.5 mM TCEP-Cl, 10 mM Na2-Dithionite, hanging drop, temperature 298K
|
Resolution 1.40 Å R-free 0.213 |
| 3PA4 X-ray crystal structure of compound 2a bound to human CHK1 kinase domain Deposited 2010-10-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：UNP Residues 2-274
|
Not recorded | C72 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
hanging drop；pH 7.5；298 K；0.1 M Tris-Cl pH 7.5, 1% v/v n-butanol, 2.5% v/v DMSO, 25% v/v Glycerol, 6-12% PEG 3.25K, 2.5 mM TCEP-Cl, 10 mM Na2-Dithionite, hanging drop, temperature 298K
|
Resolution 1.59 Å R-free 0.250 |
| 3PA5 X-ray crystal structure of compound 1 bound to human CHK1 kinase domain Deposited 2010-10-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：UNP Residues 2-274
|
Not recorded | C73 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
hanging drop；pH 7.5；298 K；0.1 M Tris-Cl, pH 7.5, 1% v/v n-butanol, 2.5% v/v DMSO, 25% v/v Glycerol, 6-12% PEG 3.25K, 2.5 mM TCEP-Cl, 10 mM Na2-Dithionite, hanging drop, temperature 298K
|
Resolution 1.70 Å R-free 0.204 |
| 3TKH Crystal structure of Chk1 in complex with inhibitor S01 Deposited 2011-08-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–307（307 aa）
Fragment：chk1 kinase domain
|
Not recorded | SO4 SULFATE ION × 1 07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG8K, 0.1M ammonium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.79 Å R-free 0.201 |
| 3TKI Crystal structure of Chk1 in complex with inhibitor S25 Deposited 2011-08-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–307（307 aa）
Fragment：chk1 kinase domain
|
Not recorded | SO4 SULFATE ION × 1 S25 N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；13% PEG8K, 0.1M amminium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.60 Å R-free 0.212 |
| 3U9N X-ray crystal structure of compound 1 bound to human CHK1 kinase domain Deposited 2011-10-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
Fragment：Kinase domain, UPN residues 2-274
|
Not recorded | 09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；.1 M Tris-Cl pH 7.5, 1% v/v n-butanol, 2.5% v/v DMSO, 25% v/v Glycerol, 6-12% PEG 3.25K, 2.5 mM TCEP-Cl, 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.85 Å R-free 0.229 |
| 4FSM Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | HK1 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.198 |
| 4FSN Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4–282（279 aa）
|
Not recorded | A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.10 Å R-free 0.217 |
| 4FSQ Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | HK3 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.40 Å R-free 0.216 |
| 4FSR Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | HKC 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.50 Å R-free 0.198 |
| 4FST Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–270（269 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HK4 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 1.90 Å R-free 0.185 |
| 4FSU Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | HK5 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.10 Å R-free 0.181 |
| 4FSW Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HK6 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.212 |
| 4FSY Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HK7 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.226 |
| 4FSZ Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HK8 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.220 |
| 4FT0 Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | HK9 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.203 |
| 4FT3 Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
Fragment：unp residues 2-280
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | H1K 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.50 Å R-free 0.213 |
| 4FT5 Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H2K 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.40 Å R-free 0.223 |
| 4FT7 Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H3K 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.20 Å R-free 0.195 |
| 4FT9 Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H4K 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.20 Å R-free 0.206 |
| 4FTA Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | H5K 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.40 Å R-free 0.211 |
| 4FTC Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | H6K 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.00 Å R-free 0.194 |
| 4FTI Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H7K methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.20 Å R-free 0.194 |
| 4FTJ Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H8K trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.20 Å R-free 0.205 |
| 4FTK Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H9K 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-ol × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.206 |
| 4FTL Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | H0K 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.50 Å R-free 0.226 |
| 4FTM Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | 1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 1.90 Å R-free 0.201 |
| 4FTN Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.02 Å R-free 0.213 |
| 4FTO Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | 3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.10 Å R-free 0.195 |
| 4FTQ Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile × 1 IPA ISOPROPYL ALCOHOL × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.00 Å R-free 0.220 |
| 4FTR Crystal Structure of the CHK1 Deposited 2012-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | 5HK 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.25 Å R-free 0.214 |
| 4FTT Crystal Structure of the CHK1 Deposited 2012-06-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | 6HK methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate × 1 SO4 SULFATE ION × 1 IPA ISOPROPYL ALCOHOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.30 Å R-free 0.215 |
| 4FTU Crystal Structure of the CHK1 Deposited 2012-06-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Not recorded | 7HK methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.10 Å R-free 0.210 |
| 4GH2 Crystal Structure of the CHK1 Deposited 2012-08-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–280（279 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HK0 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PEG 8000, Isopropanol, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K
|
Resolution 2.03 Å R-free 0.192 |
| 4HYH X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain Deposited 2012-11-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：Kinase domain, UNP residues 1-289
|
Not recorded | 1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；300 K；0.1 M Tris-Cl pH 7.5 1% v/v n-butanol 2.5% v/v DMSO 25% v/v Glycerol 6 to 12% PEG 3.25K 2.5 mM TCEP-Cl 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 1.70 Å R-free 0.226 |
| 4HYI X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain Deposited 2012-11-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：Kinase domain, UNP residues 1-289
|
Not recorded | GOL GLYCEROL × 3 1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；300 K；0.1 M Tris-Cl pH 7.5 1% v/v n-butanol 2.5% v/v DMSO 25% v/v Glycerol 6 to 12% PEG 3.25K 2.5 mM TCEP-Cl 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 1.40 Å R-free 0.202 |
| 4JIK X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain Deposited 2013-03-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–274（273 aa）
|
Not recorded | 1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M Tris-Cl pH 7.5 1% v/v n-butanol 2.5% v/v DMSO 25% v/v Glycerol 6 to 12% PEG 3.25K 2.5 mM TCEP-Cl 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.237 |
| 4QYE CHK1 kinase domain in complex with diarylpyrazine compound 1 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DL 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 2.05 Å R-free 0.208 |
| 4QYF CHK1 kinase domain in complex with aminopyrazine compound 13 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DV 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 2.15 Å R-free 0.223 |
| 4QYG CHK1 kinase domain in complex with diazacarbazole compound 14 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DW 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.75 Å R-free 0.214 |
| 4QYG CHK1 kinase domain in complex with diazacarbazole compound 14 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DW 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.75 Å R-free 0.214 |
| 4QYH CHK1 kinase domain in complex with diazacarbazole GNE-783 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DX 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.90 Å R-free 0.235 |
| 4QYH CHK1 kinase domain in complex with diazacarbazole GNE-783 Deposited 2014-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
Fragment：kinase domain, UNP residues 1-289
|
Not recorded | 3DX 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；15% isopropanol, 12% PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.90 Å R-free 0.235 |
| 4RVK CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide Deposited 2014-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP reidues 1-289
|
Not recorded | 3XK N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；HEPES, isopropanol, PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.85 Å R-free 0.299 |
| 4RVL CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile Deposited 2014-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain, UNP reidues 1-289
|
Not recorded | 3XL 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；HEPES, isopropanol, PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.85 Å R-free 0.216 |
| 4RVM CHK1 kinase domain with diazacarbazole compound 19 Deposited 2014-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
Fragment：kinase domain (UNP residues 1-289)
|
Not recorded | 3X7 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；Hepes, isopropanol, PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.86 Å R-free 0.242 |
| 5DLS Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design Deposited 2015-09-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | 5CV 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；292 K；10-15% PEG8K, 0.1 M Hepes pH
7.5, and 15% (v/v) 2-propanol.
|
Resolution 2.15 Å R-free 0.222 |
| 5F4N Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) Deposited 2015-12-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–273（273 aa）
|
Not recorded | 5UY methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate × 2 EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；PEG3350
DL-malic acid
|
Resolution 1.91 Å R-free 0.188 |
| 5OOP Structure of CHK1 10-pt. mutant complex with AMP-PNP Deposited 2017-08-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer, pH 6.5, 20% ethylene glycol
|
Resolution 1.70 Å R-free 0.197 |
| 5OOR Structure of CHK1 10-pt. mutant complex with staurosporine Deposited 2017-08-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | STU STAUROSPORINE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.90 Å R-free 0.208 |
| 5OOT Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Deposited 2017-08-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | 4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.10 Å R-free 0.224 |
| 5OP2 Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor Deposited 2017-08-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A0Q 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.90 Å R-free 0.200 |
| 5OP4 Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor Deposited 2017-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | A0T [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.205 |
| 5OP5 Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor Deposited 2017-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | 3FE 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.90 Å R-free 0.206 |
| 5OP7 Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor Deposited 2017-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | A1K [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.80 Å R-free 0.215 |
| 5OPB Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor Deposited 2017-08-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A1N (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.55 Å R-free 0.189 |
| 5OPR Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A3E 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.95 Å R-free 0.206 |
| 5OPS Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A3Q 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.202 |
| 5OPU Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A3K 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.55 Å R-free 0.206 |
| 5OPV Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A3H 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.90 Å R-free 0.204 |
| 5OQ5 Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A | 4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.40 Å R-free 0.185 |
| 5OQ6 Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：A19S, Y20F, N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | 4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.95 Å R-free 0.192 |
| 5OQ7 Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A | A0Q 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.10 Å R-free 0.324 |
| 5OQ7 Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A | A0Q 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.10 Å R-free 0.324 |
| 5OQ8 Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor Deposited 2017-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：A19S, Y20F, N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A0Q 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.200 |
| 6FC8 CHK1 KINASE IN COMPLEX WITH COMPOUND 13 Deposited 2017-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
|
Not recorded | SO4 SULFATE ION × 1 D4Q 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；16% Peg8k, 0.1M Caco pH 6.8, 0.15M AS
|
Resolution 1.61 Å R-free 0.225 |
| 6FCF CHK1 KINASE IN COMPLEX WITH COMPOUND 44 Deposited 2017-12-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | D58 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；16% Peg8k, 0.1M Caco pH 6.8, 0.15M AS
|
Resolution 1.85 Å R-free 0.232 |
| 6FCK CHK1 KINASE IN COMPLEX WITH COMPOUND 13 Deposited 2017-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–276（276 aa）
|
Not recorded | D4Z 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；16% Peg8k, 0.1M Caco pH 6.8, 0.15M AS
|
Resolution 1.90 Å R-free 0.214 |
| 7AKM Crystal structure of CHK1 kinase domain in complex with ATPyS Deposited 2020-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–287（286 aa）
|
Mutation：D10R | AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；287.15 K；200 mM Sodium citrate tribasic dihydrate, 100 mM Bis-Tris propane pH 8.5 and 20% w/v PEG 3350
|
Resolution 1.93 Å R-free 0.242 |
| 7AKM Crystal structure of CHK1 kinase domain in complex with ATPyS Deposited 2020-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–287（286 aa）
|
Mutation：D10R | MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 5 CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；287.15 K；200 mM Sodium citrate tribasic dihydrate, 100 mM Bis-Tris propane pH 8.5 and 20% w/v PEG 3350
|
Resolution 1.93 Å R-free 0.242 |
| 7AKO Crystal structure of CHK1 kinase domain in complex with a CLASPIN phosphopeptide Deposited 2020-10-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–289（288 aa）
|
Mutation：D10R | STU STAUROSPORINE × 1 EDO 1,2-ETHANEDIOL × 3 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287.15 K；200 mM Sodium citrate tribasic dihydrate, 100 mM Bis-Tris propane pH 6.5 and 20% w/v PEG 3350
|
Resolution 1.80 Å R-free 0.235 |
| 7AKO Crystal structure of CHK1 kinase domain in complex with a CLASPIN phosphopeptide Deposited 2020-10-01 | 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 B
2–289（288 aa）
|
Mutation：D10R | STU STAUROSPORINE × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；287.15 K；200 mM Sodium citrate tribasic dihydrate, 100 mM Bis-Tris propane pH 6.5 and 20% w/v PEG 3350
|
Resolution 1.80 Å R-free 0.235 |
| 7BJD Crystal structure of CHK1-10pt-mutant complex with compound 3 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | TVT 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.197 |
| 7BJE Crystal structure of CHK1-10pt-mutant complex with adenine Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | ADE ADENINE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.80 Å R-free 0.199 |
| 7BJH Crystal structure of CHK1-10pt-mutant complex with compound 8 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | 42C N,N-dimethyl-7H-purin-6-amine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.80 Å R-free 0.201 |
| 7BJJ Crystal structure of CHK1-10pt-mutant complex with compound 9 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | TVW 1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.80 Å R-free 0.199 |
| 7BJM Crystal structure of CHK1-10pt-mutant complex with compound 10 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | TW2 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.30 Å R-free 0.231 |
| 7BJO Crystal structure of CHK1-10pt-mutant complex with compound 13 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | TWK 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.30 Å R-free 0.207 |
| 7BJR Crystal structure of CHK1-10pt-mutant complex with compound 18 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | TWH 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 1.90 Å R-free 0.192 |
| 7BJX Crystal structure of CHK1-10pt-mutant complex with compound 26 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | U0Q 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.40 Å R-free 0.260 |
| 7BJX Crystal structure of CHK1-10pt-mutant complex with compound 26 Deposited 2021-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | U0Q 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.40 Å R-free 0.260 |
| 7BK1 Crystal structure of CHK1-10pt-mutant complex with compound 32 Deposited 2021-01-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | U0N 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.235 |
| 7BK2 Crystal structure of CHK1-10pt-mutant complex with compound 44 Deposited 2021-01-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | U0K 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.197 |
| 7BK3 Crystal structure of CHK1-10pt-mutant complex with compound 45 Deposited 2021-01-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | U0T 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol
|
Resolution 2.00 Å R-free 0.225 |
| 7BKN Crystal structure of CHK1 complex with adenine Deposited 2021-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | ADE ADENINE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；10-30% PEG8K
0.1M HEPES pH 7.5
15% isopropanol
|
Resolution 2.74 Å R-free 0.280 |
| 7BKO Crystal structure of CHK1 complex with compound 9 Deposited 2021-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | TVW 1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；10-30% PEG8K
0.1M HEPES pH 7.5
15% isopropanol
|
Resolution 2.30 Å R-free 0.331 |
| 7MCK Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 Deposited 2021-04-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | YXD N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.65 Å R-free 0.225 |
| 7SUF Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | BVI 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.48 Å R-free 0.254 |
| 7SUG Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | BWI 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.48 Å R-free 0.254 |
| 7SUH Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | BXI 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；7% PEG 8000, 0.1 M MES buffer PH 6.5, 20% ethylene glycol
|
Resolution 2.46 Å R-free 0.242 |
| 7SUI Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | L80 (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 2.12 Å R-free 0.253 |
| 7SUJ Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | BYL (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 2.30 Å R-free 0.297 |
| 7SUJ Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 Deposited 2021-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | BYL (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 2.30 Å R-free 0.297 |
| 8E80 Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 Deposited 2022-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | UUF 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.49 Å R-free 0.242 |
| 8E81 Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 Deposited 2022-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | UU6 (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.62 Å R-free 0.232 |
| 8SIV Structure of Compound 2 bound to the CHK1 10-point mutant Deposited 2023-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | ZXH N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.76 Å R-free 0.251 |
| 8SIW Structure of Compound 5 bound to the CHK1 10-point mutant Deposited 2023-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | ZXL (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.88 Å R-free 0.258 |
| 8SIW Structure of Compound 5 bound to the CHK1 10-point mutant Deposited 2023-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–289（289 aa）
|
Not recorded | ZXL (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.88 Å R-free 0.258 |
| 8SIX Structure of Compound 13 bound to the CHK1 10-point mutant Deposited 2023-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–289（289 aa）
|
Not recorded | ZXP (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.55 Å R-free 0.238 |
| 9CE4 Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6 Deposited 2024-06-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4–271（268 aa）
|
Mutation：N59L, V68I, L84M, Y86L, C87A, E91S, E134H, S147A, F149Y, G150S | A1AV4 (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium × 1 EDO 1,2-ETHANEDIOL × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；7% PEG 8000, 16% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid
|
Resolution 1.31 Å R-free 0.221 |
162 other PDB entries and 172 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | CHK1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–289； UniProt 1–289 |
