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9n48

Crystal structure of PAK1 bound to compound C1

Method: X-RAY DIFFRACTION Dmax: 83.1 Å Quality: EXCELLENT
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Glutathione S-transferase class-mu 26 kDa isozyme,Serine/threonine-protein kinase PAK 1

Homo sapiens

UniProt P08515

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 2–218 Chain B； UniProt 2–218 Not recorded A1BV1 (6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.2 M Lithium Sulfate, 0.1 M Tris pH8.5, 30% PEG4000 Resolution 1.85 Å R-free 0.216

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 9N48 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1B8X GLUTATHIONE S-TRANSFERASE FUSED WITH THE NUCLEAR MATRIX TARGETING SIGNAL OF THE TRANSCRIPTION FACTOR AML-1 Deposited 1999-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–280（280 aa） Fragment：NMTS FRAGMENT
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.70 Å R-free 0.310
1B8X GLUTATHIONE S-TRANSFERASE FUSED WITH THE NUCLEAR MATRIX TARGETING SIGNAL OF THE TRANSCRIPTION FACTOR AML-1 Deposited 1999-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–280（280 aa） Fragment：NMTS FRAGMENT
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.70 Å R-free 0.310
1BG5 CRYSTAL STRUCTURE OF THE ANKYRIN BINDING DOMAIN OF ALPHA-NA,K-ATPASE AS A FUSION PROTEIN WITH GLUTATHIONE S-TRANSFERASE Deposited 1998-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa） Fragment：RESIDUES 1-218 FROM GLUTATHIONE S-TRANSFERASE, RESIDUES 219-254 FROM MINIMAL ALPHA-NA,K-ATPASE ANKYRIN BINDING DOMAIN
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.8；pH 8.8
Resolution 2.60 Å R-free 0.359
1DUG STRUCTURE OF THE FIBRINOGEN G CHAIN INTEGRIN BINDING AND FACTOR XIIIA CROSSLINKING SITES OBTAINED THROUGH CARRIER PROTEIN DRIVEN CRYSTALLIZATION Deposited 2000-01-17 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Chain B 2–218（217 aa）
Not recorded GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；PEG 3350, sodium acetate, sodium chloride, ammonium sulfate, Tris, reduced glutathione, pH 4.6, VAPOR DIFFUSION, HANGING DROP
Resolution 1.80 Å R-free 0.226
1GNE THE THREE-DIMENSIONAL STRUCTURE OF GLUTATHIONE S-TRANSFERASE OF SCHISTOSOMA JAPONICUM FUSED WITH A CONSERVED NEUTRALIZING EPITOPE ON GP41 OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 Deposited 1994-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Not recorded GSH Glutathione × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.50 Å
1GTA CRYSTAL STRUCTURES OF A SCHISTOSOMAL DRUG AND VACCINE TARGET: GLUTATHIONE S-TRANSFERASE FROM SCHISTOSOMA JAPONICA AND ITS COMPLEX WITH THE LEADING ANTISCHISTOSOMAL DRUG PRAZIQUANTEL Deposited 1994-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.40 Å
1GTB CRYSTAL STRUCTURES OF A SCHISTOSOMAL DRUG AND VACCINE TARGET: GLUTATHIONE S-TRANSFERASE FROM SCHISTOSOMA JAPONICA AND ITS COMPLEX WITH THE LEADING ANTISCHISTOSOMAL DRUG PRAZIQUANTEL Deposited 1994-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded PZQ PRAZIQUANTEL × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å
1M99 Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with glutathione sulfonic acid Deposited 2002-07-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded GTS GLUTATHIONE SULFONIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；ammonium sulfate, ethanol, dithiothrietol, threalose, sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.261
1M9A Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with S-hexylglutathione Deposited 2002-07-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded GTX S-HEXYLGLUTATHIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；ammonium sulfate,ethanol, dithiothrietol, threalose, sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.224
1M9B Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with gamma-glutamyl[S-(2-iodobenzyl)cysteinyl]glycine Deposited 2002-07-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；ammonium sulfate, ethanol, dithiothrietol, threalose, sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.60 Å R-free 0.275
1U87 Crystal Structure Of The 26 Kda Glutathione S-Transferase Y7F mutant From Schistosoma Japonicum Complexed With Glutathione Deposited 2004-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Mutation：Y7F GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；297 K；0.2M sodium citrate, 2M ammonium sulphate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 297K
Resolution 3.50 Å R-free 0.271
1U88 Crystal Structure Of The 26 Kda Glutathione S-Transferase Y7F mutant From Schistosoma Japonicum Complexed With S-Octyl Glutathione Deposited 2004-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Mutation：Y7F Mutation：Y7F GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；297 K；0.2M sodium citrate, 2M ammonium sulphate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 297K
Resolution 3.50 Å R-free 0.317
1UA5 Non-fusion GST from S. japonicum in complex with glutathione Deposited 2003-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded SO4 SULFATE ION × 2 GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295 K；ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.50 Å R-free 0.221
1Y6E Orthorhombic glutathione S-transferase of Schistosoma japonicum Deposited 2004-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–217（217 aa）
Chain B 1–217（217 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions Modified Microbatch；pH 5.5；294 K；25% (w/v) PEG 3350, 0.1M Bis-Tris pH 5.5, Modified Microbatch, temperature 294K
X-ray crystallization conditions Modified Microbatch；pH 5.5；294 K；36% (w/v) PEG MME 5000, 0.1M sodium acetate pH 5.5, Modified Microbatch, temperature 294K
Resolution 3.00 Å R-free 0.279
3CRT Structural characterization of an engineered allosteric protein Deposited 2008-04-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–214（214 aa）
Mutation：L50C GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；20% PEG8000, 50mM tris, 5mM B-mercaptoethanol , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.257
3CRU Structural characterization of an engineered allosteric protein Deposited 2008-04-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–214（214 aa）
Mutation：L50C GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.5；298 K；20% PEG8000, 50 mM Tris-HCL, 3 mM B-ME., pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.291
3D0Z Structural charcaterization of an engineered allosteric protein Deposited 2008-05-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–214（214 aa）
Mutation：L50H GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；20% PEG8000, 50mM TRIS, 5mM B-mercaptoethanol , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.50 Å R-free 0.311
3QMZ Crystal structure of the cytoplasmic dynein heavy chain motor domain Deposited 2011-02-07 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 T 2–218（217 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；277 K；16% PEG3350, 0.1 M sodium citrate, 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.7
Resolution 6.00 Å R-free 0.430
3QMZ Crystal structure of the cytoplasmic dynein heavy chain motor domain Deposited 2011-02-07 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 S 2–218（217 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；277 K；16% PEG3350, 0.1 M sodium citrate, 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.7
Resolution 6.00 Å R-free 0.430
4AI6 Dynein Motor Domain - ADP complex Deposited 2012-02-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Chain B 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 4 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.40 Å R-free 0.303
4AKG Dynein Motor Domain - ATP complex Deposited 2012-02-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Chain B 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.30 Å R-free 0.305
4AKH Dynein Motor Domain - AMPPNP complex Deposited 2012-02-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.60 Å R-free 0.302
4AKH Dynein Motor Domain - AMPPNP complex Deposited 2012-02-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.60 Å R-free 0.302
4AKI Dynein Motor Domain - LuAc derivative Deposited 2012-02-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Chain B 2–218（217 aa） Fragment：RESIDUES 1-218,1364-3038,3292-4092
Not recorded ATP ADENOSINE-5'-TRIPHOSPHATE × 2 SO4 SULFATE ION × 6 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 3.70 Å R-free 0.289
4ECB Chimeric GST Containing Inserts of Kininogen Peptides Deposited 2012-03-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–49（49 aa） Fragment：unp residues 1-49, kinonogen 498-507, 50-228
Chain A 50–218（169 aa） Fragment：unp residues 1-49, kinonogen 498-507, 50-228
Chain B 1–49（49 aa） Fragment：unp residues 1-49, kinonogen 498-507, 50-228
Chain B 50–218（169 aa） Fragment：unp residues 1-49, kinonogen 498-507, 50-228
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；100 mM HEPES, 200 mM KCl, 35% Pentaerythritol propoxylate, 0.1 M ATP solution, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.248
4ECC Chimeric GST Containing Inserts of Kininogen Peptides Deposited 2012-03-26 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–49（49 aa） Fragment：unp residues 1-49, kinonogen 498-510, 50-228
Chain A 50–215（166 aa） Fragment：unp residues 1-49, kinonogen 498-510, 50-228
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；(1)0.2 M Ammonium Sulfate, 0.1 M Hepes, 25% PEG 3350 (2)0.2 M Lithium Sulfate, 25% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.20 Å R-free 0.269
4WR4 Crystal Structure of GST Mutated with Halogenated Tyrosine (7bGST-1) Deposited 2014-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) GSH Glutathione × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M TRI-SODIUM CITRATE, 1.3M AMMONIUM SULFATE, 0.2M LITHIUM SULFATE
Resolution 1.60 Å R-free 0.222
4WR5 Crystal Structure of GST Mutated with Halogenated Tyrosine (7cGST-1) Deposited 2014-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) GSH Glutathione × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；2.0M AMMONIUM SULFATE, 0.1M MES PH 7.0
Resolution 1.93 Å R-free 0.233
5GZZ Crystal Structure of FIN219-SjGST complex with JA Deposited 2016-10-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain B 1–218（218 aa）
Chain C 1–218（218 aa）
Not recorded JAA {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid × 1 GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；297 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Tris-HCl, 40%(w/v) PEG 4000
Resolution 2.39 Å R-free 0.234
5GZZ Crystal Structure of FIN219-SjGST complex with JA Deposited 2016-10-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 1–218（218 aa）
Chain E 1–218（218 aa）
Not recorded GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；297 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Tris-HCl, 40%(w/v) PEG 4000
Resolution 2.39 Å R-free 0.234
5GZZ Crystal Structure of FIN219-SjGST complex with JA Deposited 2016-10-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Not recorded GSH Glutathione × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；297 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Tris-HCl, 40%(w/v) PEG 4000
Resolution 2.39 Å R-free 0.234
6JI6 Crystal structure of glutathione S-transferase complexed and modified with glutathione Deposited 2019-02-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded GSH Glutathione × 8 ACT ACETATE ION × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1M Bis-Tris, 0.4M Ammonium acetate, 26% w/v PEG 3350
Resolution 1.50 Å R-free 0.224
6N8U DRAFT model of Schistosoma japonicum Glutathione S-transferase expression tag Deposited 2018-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG3350, 0.1M sodium acetate
Resolution 1.96 Å R-free 0.256
6RWD Crystal structure of SjGST in complex with GSH and ellagic acid at 1.53 Angstrom resolution Deposited 2019-06-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Not recorded GSH Glutathione × 2 NA SODIUM ION × 2 CL CHLORIDE ION × 2 REF 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；8.5 mg/ml SjGST in 10 mM Tris HCl, pH 7.0 was crystallised in 0.2M sodium chloride, 0.1 M BIS-TRIS, pH 5.5, 25% (w/v) PEG 3350.
Resolution 1.53 Å R-free 0.216
7AL7 The Crystal Structure of Human IL-18 in Complex With Human IL-18 Binding Protein Deposited 2020-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2–218（217 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；293 K；0.2 M Calcium acetate hydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 18% w/v Polyethylene glycol 8000
Resolution 1.80 Å R-free 0.232
7ESG Crystal structure of Haloarcula marismortui CheB with Glutathione S-transferase expression tag Deposited 2021-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–218（218 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289.15 K；20% PEG 3350, 200 mM Potassium citrate tribasic monohydrate, pH 8.3
Resolution 2.53 Å R-free 0.372
7NT8 Influenza virus H3N2 nucleoprotein - R416A mutant Deposited 2021-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–218（218 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M of each alcohol (1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2- propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol), 0.1 M MES/imidazole pH 6.5.
Resolution 2.22 Å R-free 0.265
7NT8 Influenza virus H3N2 nucleoprotein - R416A mutant Deposited 2021-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–218（218 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M of each alcohol (1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2- propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol), 0.1 M MES/imidazole pH 6.5.
Resolution 2.22 Å R-free 0.265
7XQK The Crystal Structure of CDK3 and CyclinE1 Complex from Biortus. Deposited 2022-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 11 GOL GLYCEROL × 3 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M MgSO4, 0.1M MES pH6.5
Resolution 2.25 Å R-free 0.202
8DHB Active FLCN GAP complex Deposited 2022-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 10 PDB declaration: decameric
Chain H 2–218（217 aa）
Not recorded CZC [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate × 1 BEF BERYLLIUM TRIFLUORIDE ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.53 Å
8GYD Structure of Schistosoma japonicum Glutathione S-transferase bound with the ligand complex of 16 Deposited 2022-09-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Not recorded 0IH (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid × 3 EOH ETHANOL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；49% Saturated ammonium sulfate, 0.3 M Sodium acetate, pH 5.6, 2% ethanol, 10 mM DTT
Resolution 1.70 Å R-free 0.215
8H4R The Crystal Structure of CDK3 and CyclinE1 Complex with Dinaciclib from Biortus Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium × 1 SO4 SULFATE ION × 6 GOL GLYCEROL × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M MgSO4, 0.1M MES pH 6.60
Resolution 2.75 Å R-free 0.223
8JHU Legionella effector protein SidI Deposited 2023-05-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.10 Å
8OK1 WD repeat containing protein 5 (WDR5)- N225A mutant Deposited 2023-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–218（218 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M HEPES pH 7.5, 50 mM ammonium sulfate, 24% PEG3350
Resolution 1.38 Å R-free 0.218
8OKF WD repeat containing protein 5 (WDR5)- PER2 peptide Deposited 2023-03-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM × 2 CL CHLORIDE ION × 2 1PE PENTAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；292 K；0.1 M Tris pH 8.0, 50 mM sodium chloride, 13% PEG8000
Resolution 1.85 Å R-free 0.201
8RDY Saccharomyces cerevisiae Prp43 helicase in complex with Pxr1 Deposited 2023-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–218（218 aa）
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE-PROPANE
Resolution 3.33 Å
8SEN Cryo-EM Structure of RyR1 Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.49 Å
8SEO Cryo-EM Structure of RyR1 + ATP-gamma-S Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.92 Å
8SEP Cryo-EM Structure of RyR1 + ADP Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.57 Å
8SEQ Cryo-EM Structure of RyR1 + AMP Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded AMP ADENOSINE MONOPHOSPHATE × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å
8SER Cryo-EM Structure of RyR1 + Adenosine Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded ADN ADENOSINE × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.42 Å
8SES Cryo-EM Structure of RyR1 + Adenine Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded ZN ZINC ION × 4 ADE ADENINE × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.98 Å
8SET Cryo-EM Structure of RyR1 + cAMP Deposited 2023-04-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE × 4 ZN ZINC ION × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.42 Å
9AXA CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 Deposited 2024-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–218（218 aa）
Chain C 1–218（218 aa）
Mutation：Y340D Y341D Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y340D Y341D Non-standard monomer：Yes (specific site not provided by mmCIF) A1AHE N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.36 Å
9AXC Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex Deposited 2024-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–218（218 aa）
Chain C 1–218（218 aa）
Mutation：Y340D Y341D Mutation：Y340D Y341D A1AHE N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.16 Å
9F1B Mammalian ternary complex of a translating 80S ribosome, NAC and NatA/E Deposited 2024-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 83 PDB declaration: 89-meric
Chain DA 1–218（218 aa）
Not recorded MG MAGNESIUM ION × 420 ZN ZINC ION × 8 UNX UNKNOWN LIGAND × 306 IHP INOSITOL HEXAKISPHOSPHATE × 1 SPD SPERMIDINE × 30 SPM SPERMINE × 3 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE-PROPANE
Resolution 3.01 Å
9F1C Mammalian quaternary complex of a translating 80S ribosome, NAC, MetAP1 and NatA/E Deposited 2024-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 84 PDB declaration: 90-meric
Chain DA 1–218（218 aa）
Not recorded UNX UNKNOWN LIGAND × 277 MG MAGNESIUM ION × 420 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 SPD SPERMIDINE × 30 SPM SPERMINE × 3 ZN ZINC ION × 8 IHP INOSITOL HEXAKISPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE-PROPANE
Resolution 3.78 Å
9JPR Local refinement of H11 nanotubes assembled from baculovirus capsid protein Deposited 2024-09-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Chain C 1–218（218 aa）
Chain D 1–218（218 aa）
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.80 Å
9JPS Local refinement of H12 nanotubes assembled from baculovirus capsid protein Deposited 2024-09-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Chain C 1–218（218 aa）
Chain D 1–218（218 aa）
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.30 Å
9K2O Local refinement of A7 nanotubes assembled from baculovirus capsid protein Deposited 2024-10-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Chain C 1–218（218 aa）
Chain D 1–218（218 aa）
Chain E 1–218（218 aa）
Chain F 1–218（218 aa）
Chain G 1–218（218 aa）
Chain H 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.40 Å
9N4U Crystal structure of PAK1 bound to compound R1 Deposited 2025-02-03 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Chain B 2–218（217 aa）
Not recorded A1BV8 (3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH 8.5, 30% PEG4000
Resolution 1.77 Å R-free 0.203
9NBX Crystal structure of PAK1 bound to C2 Deposited 2025-02-14 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–218（217 aa）
Chain B 2–218（217 aa）
Not recorded A1BW5 (6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH8.5, 30% PEG 4000
Resolution 2.15 Å R-free 0.265
9NMC SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile Deposited 2025-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded A1BY2 (3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M NaCl, 0.1 M HEPES pH 7.5, 25% PEG 3350
Resolution 2.20 Å R-free 0.285
9NMD SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile Deposited 2025-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded A1BY1 3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289.15 K；0.2 M sodium chloride, 0.1 M Bis-TRIS pH 5.5-7.5, 25 % PEG 33500
Resolution 2.40 Å R-free 0.268
9NME SARS-CoV-2 3CLPro in complex with 2-[2-hydroxy-3-(4-isoquinolyl)-4-oxo-6-(trifluoromethyl)-1H-quinolin-8-yl]benzonitrile Deposited 2025-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded A1BY3 (2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, 25% PEG 3350
Resolution 1.60 Å R-free 0.228
9NMF SARS-CoV-2 3CLPro in complex with 8-(6-amino-3-pyridyl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Not recorded A1BY4 (3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Lithium Sulfate monohydrate, 0.1M BIS-TRIS pH 5.5-7.5, 25% PEG 3350
Resolution 1.80 Å R-free 0.225
9NMG SARS-CoV-2 3CLPro in complex with 8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Chain B 1–218（218 aa）
Not recorded A1BY5 (3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M lithium sulfate, 0.1 M BIS-TRIS pH 6.5-7.5, 25 % PEG 3350
Resolution 2.00 Å R-free 0.245
9NMH SARS-CoV-2 3CLPro in complex with 2-hydroxy-3-(4-isoquinolyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)-1H-quinolin-4-one Deposited 2025-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–218（218 aa）
Not recorded A1BY6 (3P,8P)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M NaCl, 0.1 M BIS-TRIS pH 5.5-7.5, 25% PEG 3350
Resolution 2.50 Å R-free 0.274
9RPD D. melanogaster Augmin TII N-clamp (GST-fusion) bound to a microtubule, well-defined subset of particles Deposited 2025-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 9 PDB declaration: nonameric
Chain K 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 6.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.90 Å
9YW2 Complex structure of human p97 bound to Faf1 and Ufd1 (NTD focused) Deposited 2025-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric
Chain H 1–218（218 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.6
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.27 Å

64 other PDB entries and 70 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name GST26_SCHJA
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 11–227； UniProt 2–218 Author chain B； PDBConstruct 11–227； UniProt 2–218

Glutathione S-transferase class-mu 26 kDa isozyme,Serine/threonine-protein kinase PAK 1

Homo sapiens

UniProt Q13153

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 249–545 Chain B； UniProt 249–545 Not recorded A1BV1 (6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.2 M Lithium Sulfate, 0.1 M Tris pH8.5, 30% PEG4000 Resolution 1.85 Å R-free 0.216

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 9N48 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1F3M CRYSTAL STRUCTURE OF HUMAN SERINE/THREONINE KINASE PAK1 Deposited 2000-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 70–149（80 aa） Fragment：PAK1 AUTOREGULATORY DOMAIN (70-149)
Chain B 70–149（80 aa） Fragment：PAK1 AUTOREGULATORY DOMAIN (70-149)
Chain C 249–545（297 aa） Fragment：KINASE DOMAIN (249-545)
Chain D 249–545（297 aa） Fragment：KINASE DOMAIN (249-545)
Mutation：K299R Mutation：K299R IOD IODIDE ION × 28 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；285 K；Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K
Resolution 2.30 Å R-free 0.258
1YHV Crystal Structure of PAK1 kinase domain with two point mutations (K299R, T423E) Deposited 2005-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：kinase domain
Mutation：K299R, T423E No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, NaCl, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 1.80 Å R-free 0.240
1YHW Crystal Structure of PAK1 kinase domain with one point mutations (K299R) Deposited 2005-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：kinase domain
Mutation：K299R No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 4000, NaCl, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.243
1ZSG beta PIX-SH3 complexed with an atypical peptide from alpha-PAK Deposited 2005-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 183–204（22 aa） Fragment：sequence database residues 183-204
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.3；298 K；Ionic strength (raw mmCIF value) 100 mM Na2SO4；Pressure 1
NMR measurement conditions pH 7.3；298 K；Ionic strength (raw mmCIF value) 100 mM Na2SO4；Pressure 1
NMR sample composition 1mM 15N labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O
NMR sample composition 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
28OQ Protein Kinaze domain PAK1 complexed with NVS inhibitor Deposited 2026-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；292 K；0.1 M HEPES pH 7.5, 0.2 M ammonium sulfate , 24 % (w/v) PEG 1357 3350
Resolution 2.28 Å R-free 0.266
28OQ Protein Kinaze domain PAK1 complexed with NVS inhibitor Deposited 2026-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 A1JZR (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；292 K；0.1 M HEPES pH 7.5, 0.2 M ammonium sulfate , 24 % (w/v) PEG 1357 3350
Resolution 2.28 Å R-free 0.266
2HY8 PAK1 complex with ST2001 Deposited 2006-08-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain 1 249–545（297 aa） Fragment：kinase domain (residues 249-545)
Mutation：K299R, T423E 1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；1:1 ration of protein and precipitant. Precipitant: 0.13 M PIPES pH 6.5, 1.5 M NaCl, 23% PEG 4000, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.234
2QME Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated kinase 1 (PAK1) Deposited 2007-07-16 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 I 74–109（36 aa） Fragment：CRIB domain
Not recorded MG MAGNESIUM ION × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris-HCl pH 8.5, 2 M (NH4)2S04, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.75 Å R-free 0.192
2QME Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated kinase 1 (PAK1) Deposited 2007-07-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain I 74–109（36 aa） Fragment：CRIB domain
Not recorded MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris-HCl pH 8.5, 2 M (NH4)2S04, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.75 Å R-free 0.192
3DVP Pak1 peptide bound LC8 Deposited 2008-07-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 212–221（10 aa）
Chain D 212–221（10 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100 mM MES, 200 mM NaCl, 27% (w/v) PEG 4000, and 10% 0.1 M (NH4)6CoCl3, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K, temperature 293K
Resolution 2.50 Å R-free 0.263
3FXZ Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172 Deposited 2009-01-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：UNP residues 249-545
Mutation：K299R Non-standard monomer：Yes (specific site not provided by mmCIF) FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8.0, 1M NaCl, 25% PEG 4000, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.64 Å R-free 0.218
3FY0 Crystal structure of PAK1 kinase domain with ruthenium complex DW1 Deposited 2009-01-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：UNP residues 249-545
Mutation：K299R Non-standard monomer：Yes (specific site not provided by mmCIF) DW1 Ruthenium pyridocarbazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M HEPES pH 7.5, 1M NaCl, 25% PEG 10000, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.260
3Q4Z Structure of unphosphorylated PAK1 kinase domain Deposited 2010-12-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 248–545（298 aa） Fragment：kinase domain, UNP residues 248-545
Chain B 248–545（298 aa） Fragment：kinase domain, UNP residues 248-545
Mutation：S259I, K299R, D389N, L516I Mutation：S259I, K299R, D389N, L516I MG MAGNESIUM ION × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；0.1M Hepes pH 7.5, 25% PEG 3350, 0.2M Ammonium Sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 1.89 Å R-free 0.231
3Q52 Structure of phosphorylated PAK1 kinase domain Deposited 2010-12-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 248–545（298 aa） Fragment：kinase domain, UNP residues 248-545
Mutation：K299R, L516I Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；25% PEG 3350, 0.2M Na/K Tartrate, 0.1M NDSB256, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 1.80 Å R-free 0.214
3Q53 Structure of phosphorylated PAK1 kinase domain in complex with ATP Deposited 2010-12-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 248–545（298 aa） Fragment：kinase domain, UNP residues 248-545
Mutation：K299R, L516I Non-standard monomer：Yes (specific site not provided by mmCIF) ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；25% PEG 3350, 0.2M Na/K Tartrate, 0.1M NDSB256, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 2.09 Å R-free 0.223
4DAW Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex Deposited 2012-01-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Mutation：K299R Non-standard monomer：Yes (specific site not provided by mmCIF) 0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；25 PEG 4000, 1 M NaCl, 10 mM DTT, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.238
4EQC Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor Deposited 2012-04-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Mutation：K299R Non-standard monomer：Yes (specific site not provided by mmCIF) XR1 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1 M HEPES, 1 M NaCl, 25% PEG 3350, 10 mM DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.01 Å R-free 0.253
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Not recorded 7KC PF-3758309 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.40 Å R-free 0.242
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：unp residues 249-545
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.40 Å R-free 0.242
4O0R Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Chain B 249–545（297 aa） Fragment：unp residues 249-545
Not recorded 7KC PF-3758309 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.40 Å R-free 0.242
4O0T Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Not recorded 2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.60 Å R-free 0.265
4O0T Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：unp residues 249-545
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.60 Å R-free 0.265
4O0T Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors Deposited 2013-12-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa） Fragment：unp residues 249-545
Chain B 249–545（297 aa） Fragment：unp residues 249-545
Not recorded 2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.60 Å R-free 0.265
4P90 Crystal structure of the kinase domain of human PAK1 in complex with compound 15 Deposited 2014-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Mutation：D389N, T423E, E503D 2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.49 Å R-free 0.225
4P90 Crystal structure of the kinase domain of human PAK1 in complex with compound 15 Deposited 2014-04-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Mutation：D389N, T423E, E503D 2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.49 Å R-free 0.225
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Not recorded 4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Not recorded 4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 249–545（297 aa）
Not recorded 4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 1.99 Å R-free 0.220
4ZJI PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 249–545（297 aa）
Not recorded 4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (1.0 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 17.2% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 1.99 Å R-free 0.220
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Not recorded 4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Not recorded 4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 249–545（297 aa）
Not recorded 4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 2.20 Å R-free 0.238
4ZJJ PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide Deposited 2015-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 249–545（297 aa）
Not recorded 4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)
Resolution 2.20 Å R-free 0.238
4ZLO Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 Deposited 2015-05-01 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa）
Chain B 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 4PV 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；22-27% PEG3350, 500-700MM NACL, 100MM BIS-TRIS, PH 6.5
Resolution 2.50 Å R-free 0.222
4ZLO Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 Deposited 2015-05-01 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa）
Chain B 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 4PV 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；22-27% PEG3350, 500-700MM NACL, 100MM BIS-TRIS, PH 6.5
Resolution 2.50 Å R-free 0.222
4ZY4 Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N 4T3 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.60 Å R-free 0.248
4ZY4 Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N 4T3 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.60 Å R-free 0.248
4ZY5 Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Not recorded 4T5 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.35 Å R-free 0.230
4ZY5 Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Not recorded 4T5 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.35 Å R-free 0.230
4ZY6 Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N 4T6 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.15 Å R-free 0.239
4ZY6 Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 Deposited 2015-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N 4T6 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.15 Å R-free 0.239
5DEW Crystal structure of PAK1 in complex with an inhibitor compound 5 Deposited 2015-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N, T423E 59N 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.90 Å R-free 0.215
5DEW Crystal structure of PAK1 in complex with an inhibitor compound 5 Deposited 2015-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N, T423E 59N 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.90 Å R-free 0.215
5DEY Crystal structure of PAK1 in complex with an inhibitor compound G-5555 Deposited 2015-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N, T423E 59T 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.10 Å R-free 0.228
5DEY Crystal structure of PAK1 in complex with an inhibitor compound G-5555 Deposited 2015-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：D389N, T423E 59T 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.10 Å R-free 0.228
5DFP Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 Deposited 2015-08-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：Protein kinase domain residue 249-545
Mutation：K299R Non-standard monomer：Yes (specific site not provided by mmCIF) 59U 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；1 uL of PAK1 (9 mg/ml) with 1 uL of crystallization solution (0.1 M HEPES pH 7.0, 1 M NaCl, 25% PEG 3350, 10 mM DTT) at 4C
Resolution 2.20 Å R-free 0.246
5IME Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 Deposited 2016-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：residues 249-545
Not recorded 6BZ 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.22 Å R-free 0.263
5IME Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 Deposited 2016-03-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：residues 249-545
Not recorded 6BZ 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.22 Å R-free 0.263
5KBQ Pak1 in complex with bis-anilino pyrimidine inhibitor Deposited 2016-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 254–542（289 aa）
Mutation：D389N, T423E, E503D IPV [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.58 Å R-free 0.230
5KBQ Pak1 in complex with bis-anilino pyrimidine inhibitor Deposited 2016-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 254–542（289 aa）
Mutation：D389N, T423E, E503D No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.58 Å R-free 0.230
5KBR Pak1 in complex with 7-azaindole inhibitor Deposited 2016-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 254–542（289 aa）
Mutation：D389N, T423E, E503D IPW (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.36 Å R-free 0.255
5KBR Pak1 in complex with 7-azaindole inhibitor Deposited 2016-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 254–542（289 aa）
Mutation：D389N, T423E, E503D IPW (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；293 K；0.2M ammonium sulphate, 16% PEG 3350, 0.1M Hepes (pH 7.6)
Resolution 2.36 Å R-free 0.255
6B16 P21-activated kinase 1 in complex with a 4-azaindole inhibitor Deposited 2017-09-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa） Fragment：UNP residues 249-545
Not recorded C7Y N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.29 Å R-free 0.250
6B16 P21-activated kinase 1 in complex with a 4-azaindole inhibitor Deposited 2017-09-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa） Fragment：UNP residues 249-545
Not recorded C7Y N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；292 K；25% PEG 3500, 0.2M Ammonium Sulfate and 0.1M Tris pH 8
Resolution 2.29 Å R-free 0.250
7VTO The crystal structure of PAK1 with the inhibitor GW8510 Deposited 2021-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 0.2 MgCl2, 24% PEG 3350, 5 mM TCEP
Resolution 2.59 Å R-free 0.252
7VTO The crystal structure of PAK1 with the inhibitor GW8510 Deposited 2021-10-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 0.2 MgCl2, 24% PEG 3350, 5 mM TCEP
Resolution 2.59 Å R-free 0.252
8X5Z The Crystal Structure of PAK1 kinase domain from Biortus. Deposited 2023-11-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Mutation：K299R,E503D Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M SPG pH6.0, 25% PEG 1500
Resolution 1.80 Å R-free 0.216
9D4V Structure of PAK1 in complex with compound 7 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–476（228 aa）
Chain A 477–545（69 aa）
Mutation：D389N,T423E Mutation：D389N,T423E A1A2P N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M Na-malonate, pH 7.0, 0.15 M DL-malic acid, 4% propane-diol, and 16% PEG 3350
Resolution 1.84 Å R-free 0.269
9D4V Structure of PAK1 in complex with compound 7 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–476（228 aa）
Chain B 477–545（69 aa）
Mutation：D389N,T423E Mutation：D389N,T423E A1A2P N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2 M Na-malonate, pH 7.0, 0.15 M DL-malic acid, 4% propane-diol, and 16% PEG 3350
Resolution 1.84 Å R-free 0.269
9D4W Structure of PAK1 in complex with compound 12 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Mutation：D389N, T423E A1A2Q N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.1 M Na-malonate buffer, pH 6.6 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350
Resolution 2.22 Å R-free 0.232
9D4W Structure of PAK1 in complex with compound 12 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Mutation：D389N, T423E A1A2Q N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；0.1 M Na-malonate buffer, pH 6.6 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350
Resolution 2.22 Å R-free 0.232
9D4X Structure of PAK1 in complex with compound 16 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 250–545（296 aa）
Mutation：D389N, T423E A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Na-malonate buffer, pH 6.8 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350
Resolution 1.85 Å R-free 0.227
9D4X Structure of PAK1 in complex with compound 16 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 250–545（296 aa）
Mutation：D389N, T423E A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Na-malonate buffer, pH 6.8 , 0.15 M DL-malic acid, 4% propanediol, and 20% PEG 3350
Resolution 1.85 Å R-free 0.227
9D4Y Structure of PAK1 in complex with compound 31 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–545（297 aa）
Mutation：D389N, T423E A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 22% PEG 3350, 4% 1,2-propanediol
Resolution 1.85 Å R-free 0.227
9D4Y Structure of PAK1 in complex with compound 31 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 249–545（297 aa）
Mutation：D389N, T423E A1A2S N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.6；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 22% PEG 3350, 4% 1,2-propanediol
Resolution 1.85 Å R-free 0.227
9D50 Structure of PAK1 in complex with compound 24 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 250–545（296 aa）
Mutation：D389N, T423E A1A2T 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 19% PEG 3350, 4% 1,2-propanediol
Resolution 1.90 Å R-free 0.230
9D50 Structure of PAK1 in complex with compound 24 Deposited 2024-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 250–545（296 aa）
Mutation：D389N, T423E A1A2T 3-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]azetidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM malonate pH 6.6, 150 mM malic acid, 19% PEG 3350, 4% 1,2-propanediol
Resolution 1.90 Å R-free 0.230
9N4U Crystal structure of PAK1 bound to compound R1 Deposited 2025-02-03 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa）
Chain B 249–545（297 aa）
Not recorded A1BV8 (3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH 8.5, 30% PEG4000
Resolution 1.77 Å R-free 0.203
9NBX Crystal structure of PAK1 bound to C2 Deposited 2025-02-14 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–545（297 aa）
Chain B 249–545（297 aa）
Not recorded A1BW5 (6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Lithium Sulfate, 0.1M Tris pH8.5, 30% PEG 4000
Resolution 2.15 Å R-free 0.265

40 other PDB entries and 69 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PAK1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 238–534； UniProt 249–545 Author chain B； PDBConstruct 238–534； UniProt 249–545

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

SAXS scattering curve SAXS Profile

SAXS profile for 9n48

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 9n48
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2. Structure Basics 2. Structure Basics

Entry ID entry_id9n48
Deposition date deposition_date2025-02-02
Structure title titleCrystal structure of PAK1 bound to compound C1
Keywords keywordsKinase, inhibitor, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier27.47 Å
Radius of gyration Rg (electron density) rg_electron26.69 Å
Forward intensity I(0) i0130396000.00
Molecular weight molecular_weight60177.0 kDa
Excluded volume excluded_volume58188 ų
Envelope volume envelope_volume102770 ų
Hydration-shell volume shell_volume32135 ų
Envelope diameter envelope_diameter88.0 Å
Shell Rg shell_rg34.09 Å
Envelope Rg envelope_rg26.08 Å
Shape Rg shape_rg26.69 Å
Total Rg total_rg27.28 Å
Total atoms total_atoms4542
Residues n_residues577
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax83.1 Å
Rg (real space) rg_real27.36 Å
Rg uncertainty (real space) rg_real_error0.47 Å
I(0) (real space) i0_real1.3040e+08
I(0) uncertainty (real space) i0_real_error1.8370e+06
Rg (reciprocal space) rg_reciprocal27.39 Å
I(0) (reciprocal space) i0_reciprocal130400000.0000
Solution quality estimate total_estimate0.9087
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary34.4 Å
Skewness Skewness skewness0.172
Kurtosis Kurtosis kurtosis-0.588
Angular range angular_range— – 0.2900 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha26060000.0000
Real-space data points n_real_points59
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.976; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.881
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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8. Citations (1)

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9. Files and Curves (10)