Tyrosine-protein kinase BTK
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 393–656 Chain B； UniProt 393–656 | Fragment：UNP residues 393-656 | GYL N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；298 K；0.1M LiSO4, 0.1M citric acid pH 5.5, 6% PEG 10000 | Resolution 2.64 Å R-free 0.326 |
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 5XYZ | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1AWW SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, 42 STRUCTURES Deposited 1997-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
212–275（64 aa）
Fragment：SH3 DOMAIN
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；303 K
|
Resolution not provided |
| 1AWX SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1997-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
212–275（64 aa）
Fragment：SH3 DOMAIN
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；303 K
|
Resolution not provided |
| 1B55 PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE Deposited 1999-01-12 | Different construct 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | ZN ZINC ION × 4 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.9；pH 4.9
|
Resolution 2.40 Å R-free 0.350 |
| 1BTK PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT R28C Deposited 1997-07-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C Mutation：R28C | ZN ZINC ION × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；PROTEIN WAS CRYSTALLIZED FROM 32.5% PEG-3350, 200 MM MGCL2, 500 MM NACL, 100 MM TRIS-HCL, PH 8.5
|
Resolution 1.60 Å R-free 0.282 |
| 1BWN PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4 Deposited 1998-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：E41K Mutation：E41K | ZN ZINC ION × 4 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.10 Å R-free 0.290 |
| 1BWN PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4 Deposited 1998-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：E41K Mutation：E41K | ZN ZINC ION × 4 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.10 Å R-free 0.290 |
| 1K2P Crystal structure of Bruton's tyrosine kinase domain Deposited 2001-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
397–659（263 aa）
Fragment：;Bruton's tyrosine kinase domain
;
Chain B
397–659（263 aa）
Fragment：;Bruton's tyrosine kinase domain
;
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.287 |
| 1QLY NMR Study of the SH3 Domain From Bruton's Tyrosine Kinase, 20 Structures Deposited 1999-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
216–273（58 aa）
Fragment：SH3 DOMAIN RESIDUES 216 - 273
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；303 K；Ionic strength (raw mmCIF value) 50 MM K2HPO4, 100 MM NACL；Pressure 1
NMR sample composition
90% WATER / 10% D2O
|
Resolution not provided |
| 2GE9 Solution Structures of the SH2 domain of Bruton's Tyrosine Kinase Deposited 2006-03-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
269–386（118 aa）
Fragment：SH2 domain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；293 K；Pressure 1
NMR sample composition
0.5-2mM BTKSH2 U-15N | 50mM K2HPO4, 100mM NaCl, 90% H2O, 10% H2O
NMR sample composition
0.5-2mM BTKSH2 U-15N,13C | 50mM K2HPO4, 100mM NaCl, 90% H2O, 10% H2O
|
Resolution not provided |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | 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
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 1 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | 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
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 1 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | 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
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 1 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | 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
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 1 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Fragment：PH domain
Chain B
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 2 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 2Z0P Crystal structure of PH domain of Bruton's tyrosine kinase Deposited 2007-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Fragment：PH domain
Chain D
2–170（169 aa）
Fragment：PH domain
|
Not recorded | ZN ZINC ION × 2 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% PEG3350, 0.2M Li2SO4, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.300 |
| 3GEN The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound Deposited 2009-02-25 | 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
382–659（278 aa）
Fragment：Protein kinase, residues 382-659
|
Not recorded | B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；30% Peg MME 5000,0.2M Ammonium Sulfate, 0.1M MES pH 6.5 , VAPOR DIFFUSION, SITTING DROP, temperature 277.0K
|
Resolution 1.60 Å R-free 0.232 |
| 3K54 Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. Deposited 2009-10-06 | 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
382–659（278 aa）
Fragment：BTK kinase domain, residues 382-659
|
Mutation：Y551E | 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；273 K；20% Peg5000 MME, 0.2M Ammonium Acetate, 0.1M Bis-Tris pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K
|
Resolution 1.94 Å R-free 0.258 |
| 3OCS Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746 Deposited 2010-08-10 | 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
393–656（264 aa）
Fragment：RESIDUES 393-656
|
Not recorded | SO4 SULFATE ION × 3 BME BETA-MERCAPTOETHANOL × 1 746 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；14% PEG 10,000, 150 MM LI2SO4, 100 MM IMIDAZOLE, PH 7.0, 0.75% OCTYL-B-D-GLUCOPYRANOSIDE, VAPOR DIFFUSION, TEMPERATURE 289K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.80 Å R-free 0.213 |
| 3OCT Crystal structure of bruton's tyrosine kinase mutant V555R in complex with dasatinib Deposited 2010-08-10 | 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
393–656（264 aa）
|
Mutation：V555R | 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.4；289 K；100 MM MES, PH 5.4, 20% PEG 3500, 200 MM NACL, 3% POLYPROPYLENE GLYCOL P 400, VAPOR DIFFUSION, TEMPERATURE 289K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.95 Å R-free 0.251 |
| 3P08 Crystal structure of the human BTK kinase domain Deposited 2010-09-27 | 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
393–659（267 aa）
Fragment：residues 393-659
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；equal volumes of well solution (0.2 M Na Malonate pH 7.0, 20% PEG 3350, 3% 6-aminocaproic acid) and protein solution (8 mg/mL in 100 mM NaCl, 10 mM Tris-HCL, pH8.5, 1mM TCEP) , VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.278 |
| 3P08 Crystal structure of the human BTK kinase domain Deposited 2010-09-27 | 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
393–659（267 aa）
Fragment：residues 393-659
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；equal volumes of well solution (0.2 M Na Malonate pH 7.0, 20% PEG 3350, 3% 6-aminocaproic acid) and protein solution (8 mg/mL in 100 mM NaCl, 10 mM Tris-HCL, pH8.5, 1mM TCEP) , VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.278 |
| 3P08 Crystal structure of the human BTK kinase domain Deposited 2010-09-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
393–659（267 aa）
Fragment：residues 393-659
Chain B
393–659（267 aa）
Fragment：residues 393-659
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；equal volumes of well solution (0.2 M Na Malonate pH 7.0, 20% PEG 3350, 3% 6-aminocaproic acid) and protein solution (8 mg/mL in 100 mM NaCl, 10 mM Tris-HCL, pH8.5, 1mM TCEP) , VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.278 |
| 3PIX Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | 027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.85 Å R-free 0.266 |
| 3PIY Crystal structure of BTK kinase domain complexed with R406 Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | 585 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.55 Å R-free 0.295 |
| 3PIZ Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | 03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.21 Å R-free 0.282 |
| 3PJ1 Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | LHL 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.257 |
| 3PJ2 Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | 04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.75 Å R-free 0.263 |
| 3PJ3 Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide Deposited 2010-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
Fragment：unp residues 387-659
|
Not recorded | 04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.85 Å R-free 0.254 |
| 4NWM Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide Deposited 2013-12-06 | 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
396–657（262 aa）
Fragment：UNP residues 396-657
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2P5 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.25；298 K；pH 7.25, vapor diffusion, hanging drop, temperature 298K
|
Resolution 2.03 Å R-free 0.234 |
| 4NWM Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide Deposited 2013-12-06 | 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
396–657（262 aa）
Fragment：UNP residues 396-657
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2P5 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.25；298 K；pH 7.25, vapor diffusion, hanging drop, temperature 298K
|
Resolution 2.03 Å R-free 0.234 |
| 4OT5 Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide Deposited 2014-02-13 | 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
378–659（282 aa）
Fragment：UNP residues 378-659
|
Mutation：M489A, R492A, E624A, K625A | 481 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.55 Å R-free 0.194 |
| 4OT6 Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide Deposited 2014-02-13 | 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
378–659（282 aa）
Fragment：UNP residues 378-659
|
Mutation：M489A, R492A, E624A, K625A | 2V1 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.05 Å R-free 0.278 |
| 4OTF Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 Deposited 2014-02-13 | 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
393–657（265 aa）
Fragment：kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 2VL N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；286 K；1 uL protein solution (8.1 mg/mL in 10 mM Tris pH 8.5, 100 mM NaCl, 0.5 mM TCEP, 1 mM GDC0834) and 1 uL reservoir solution of 14% PEG 4000, 0.2 M Ammonium Sulfate, 0.1 M Na Acetate-Acetate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 286K
|
Resolution 1.95 Å R-free 0.203 |
| 4OTQ Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea Deposited 2014-02-14 | 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
378–659（282 aa）
Fragment：UNP residues 378-659
|
Mutation：M489A, R492A, E624A, K625A | 2V2 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.55 Å R-free 0.189 |
| 4OTR Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one Deposited 2014-02-14 | 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
378–659（282 aa）
Fragment：UNP residues 378-659
|
Mutation：M489A, R492A, E624A, K625A | 2V3 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.95 Å R-free 0.229 |
| 4RFY Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one Deposited 2014-09-29 | 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
378–659（282 aa）
Fragment：protein kinase domain (UNP residues 378-659)
|
Mutation：M489A, R492A, E624A, K625A | 3OU 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.219 |
| 4RFZ Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one Deposited 2014-09-29 | 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
378–659（282 aa）
Fragment：protein kinase domain (UNP residues 378-659)
|
Mutation：M489A, R492A, E624A, K625A | 3OV 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.17 Å R-free 0.184 |
| 4RG0 Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile Deposited 2014-09-29 | 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
378–659（282 aa）
Fragment：protein kinase domain (UNP residues 378-659)
|
Mutation：M489A, R492A, E624A, K625A | 3P0 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.282 |
| 4RX5 Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 Deposited 2014-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–657（265 aa）
Fragment：kinase domain (UNP residues 393-657)
|
Not recorded | SO4 SULFATE ION × 2 GOL GLYCEROL × 2 PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 3YO N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 10000, Li2SO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.36 Å R-free 0.179 |
| 4YHF Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor Deposited 2015-02-27 | 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
382–659（278 aa）
Fragment：UNP residues 382-659
|
Not recorded | 4C9 (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile × 1 NA SODIUM ION × 9 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 2 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES pH 6.5, 0.2 M (NH4)SO4, and 30% (w/v) PEG 5000 MME
|
Resolution 2.20 Å R-free 0.208 |
| 4YHF Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor Deposited 2015-02-27 | 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
382–659（278 aa）
Fragment：UNP residues 382-659
|
Not recorded | 4C9 (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile × 1 NA SODIUM ION × 15 EDO 1,2-ETHANEDIOL × 6 SO4 SULFATE ION × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M MES pH 6.5, 0.2 M (NH4)SO4, and 30% (w/v) PEG 5000 MME
|
Resolution 2.20 Å R-free 0.208 |
| 4Z3V Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase Deposited 2015-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
416–693（278 aa）
Fragment：UNP residues 416-693
|
Not recorded | IMD IMIDAZOLE × 2 IPA ISOPROPYL ALCOHOL × 1 EDO 1,2-ETHANEDIOL × 1 4L6 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5, 0.12M alcohol mixture
|
Resolution 1.60 Å R-free 0.198 |
| 4ZLY Crystal Structure of Bruton's Tyrosine Kinase bound to a Cinnoline Fragment Deposited 2015-05-01 | 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
423–692（270 aa）
Fragment：UNP residues 423-692
|
Not recorded | IMD IMIDAZOLE × 2 IPA ISOPROPYL ALCOHOL × 1 DMS DIMETHYL SULFOXIDE × 1 4RU 4-aminocinnoline-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5, 0.12M alcohol mixture
|
Resolution 1.65 Å R-free 0.197 |
| 4ZLZ Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline Deposited 2015-05-01 | 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
423–692（270 aa）
Fragment：UNP residues 423-692
|
Not recorded | IMD IMIDAZOLE × 2 IPA ISOPROPYL ALCOHOL × 1 DMS DIMETHYL SULFOXIDE × 1 4RV 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5, 0.12M alcohol mixture
|
Resolution 2.00 Å R-free 0.241 |
| 5BPY Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide Deposited 2015-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
396–659（264 aa）
|
Not recorded | 4UQ 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；25% MEPEG5K, pH 8.0, 298K, Vapor Diffusion, Hanging Drop
|
Resolution 2.31 Å R-free 0.242 |
| 5BPY Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide Deposited 2015-05-28 | 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
396–659（264 aa）
|
Not recorded | 4UQ 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；25% MEPEG5K, pH 8.0, 298K, Vapor Diffusion, Hanging Drop
|
Resolution 2.31 Å R-free 0.242 |
| 5BQ0 Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide Deposited 2015-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | 4US 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K
|
Resolution 1.57 Å R-free 0.219 |
| 5FBN BTK kinase domain with inhibitor 1 Deposited 2015-12-14 | 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 C
389–659（271 aa）
Fragment：UNP residues 389-659
|
Not recorded | 5WF 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；20% v/v PEG 20000 0.1M NaCl 0.1M Na MES pH 6.5 2.5 mM mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide 5.0 mM (R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
|
Resolution 1.80 Å R-free 0.226 |
| 5FBN BTK kinase domain with inhibitor 1 Deposited 2015-12-14 | 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 D
389–659（271 aa）
Fragment：UNP residues 389-659
|
Not recorded | 5WF 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 3 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；20% v/v PEG 20000 0.1M NaCl 0.1M Na MES pH 6.5 2.5 mM mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide 5.0 mM (R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
|
Resolution 1.80 Å R-free 0.226 |
| 5FBO BTK-inhibitor co-structure Deposited 2015-12-14 | 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
389–659（271 aa）
Fragment：Protein kinase domain (UNP residues 389-659)
|
Not recorded | 5WH 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；5.5 v/v PEG 10000, 0.1M Ammonium Acetate, 0.1M Bis-Tris Cl pH 6.5, 2.5 mM(S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide
|
Resolution 1.89 Å R-free 0.236 |
| 5J87 Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor Deposited 2016-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
385–658（274 aa）
Fragment：UNP RESIDUES 385-658
Chain B
385–658（274 aa）
Fragment：UNP RESIDUES 385-658
Chain C
385–658（274 aa）
Fragment：UNP RESIDUES 385-658
Chain D
385–658（274 aa）
Fragment：UNP RESIDUES 385-658
|
Not recorded | N42 N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.5；298 K；0.2M magnesium chloride ,0.1M sodium cacodylate pH6.5, 31% PEG 2000 , 0.1M sodium iodide
|
Resolution 1.59 Å R-free 0.248 |
| 5JRS CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE Deposited 2016-05-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
396–659（264 aa）
Fragment：kinase domain (UNP residues 396-659
Chain B
396–659（264 aa）
Fragment：kinase domain (UNP residues 396-659
|
Not recorded | 6MV 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；PEG 5000, PEG 8000
|
Resolution 1.97 Å R-free 0.226 |
| 5JRS CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE Deposited 2016-05-06 | 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 A
396–659（264 aa）
Fragment：kinase domain (UNP residues 396-659
|
Not recorded | 6MV 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；PEG 5000, PEG 8000
|
Resolution 1.97 Å R-free 0.226 |
| 5JRS CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE Deposited 2016-05-06 | 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 B
396–659（264 aa）
Fragment：kinase domain (UNP residues 396-659
|
Not recorded | 6MV 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；PEG 5000, PEG 8000
|
Resolution 1.97 Å R-free 0.226 |
| 5KUP Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 Deposited 2016-07-13 | 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
427–691（265 aa）
|
Not recorded | SO4 SULFATE ION × 2 GOL GLYCEROL × 2 PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 6XL 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；286 K；PEG 10K, citrate, LiSO4
|
Resolution 1.39 Å R-free 0.177 |
| 5P9F BTK IN COMPLEX WITH GDC-0834 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 2VL N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.71 Å R-free 0.223 |
| 5P9G Structure of BTK with RN486 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 7G6 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.75 Å R-free 0.213 |
| 5P9H BTK1 COCRYSTALLIZED WITH RN983 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 7G7 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.95 Å R-free 0.313 |
| 5P9I BTK1 SOAKED WITH IBRUTINIB-Rev Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 1E8 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.11 Å R-free 0.211 |
| 5P9J BTK1 COCRYSTALLIZED WITH IBRUTINIB Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 8E8 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.08 Å R-free 0.224 |
| 5P9K CRYSTAL STRUCTURE OF BTK with CNX 774 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 7G8 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.28 Å R-free 0.195 |
| 5P9L BTK1 IN COMPLEX WITH CC 292 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 7G9 ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.25 Å R-free 0.280 |
| 5P9M BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 Deposited 2016-09-20 | 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
416–693（278 aa）
Fragment：kinase domain
|
Not recorded | 7GB 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；PEG 3350, sodium actate, BisTrisPropane
|
Resolution 1.41 Å R-free 0.201 |
| 5T18 Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide Deposited 2016-08-18 | 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
430–693（264 aa）
Fragment：kinase domain
|
Not recorded | 73T 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；25% PEG8K + 3% MEPEG5K + 0.2M TRIS-HCL, PH 7.0
|
Resolution 1.50 Å R-free 0.223 |
| 5U9D Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library Deposited 2016-12-16 | 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
423–693（271 aa）
Fragment：KINASE DOMAIN, UNP residues 423-693
|
Not recorded | 83P (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Polyethylene glycols (PEG3350 / PEG5000MME), (NH4)2SO4 and MES buffer at pH6.0-6.7
|
Resolution 1.33 Å R-free 0.178 |
| 5VFI Bruton's tyrosine kinase (BTK) with GDC-0853 Deposited 2017-04-07 | 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
423–693（271 aa）
Fragment：UNP residues 423-693
|
Not recorded | 9AJ 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one × 1 EDO 1,2-ETHANEDIOL × 8 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；300 K；PEG 5000 MME
ammonium sulfate
MES pH 6.5
|
Resolution 1.59 Å R-free 0.216 |
| 5VGO Bruton's tyrosine kinase (BTK) with compound G-744 Deposited 2017-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
427–691（265 aa）
Fragment：UNP residues 427-691
|
Not recorded | SO4 SULFATE ION × 2 GOL GLYCEROL × 2 PG0 2-(2-METHOXYETHOXY)ETHANOL × 2 9B1 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；286 K；reservoir 0.1 M LiSO4, 0.1 M citric acid pH 5.5, 6% PEG 10K, 0.4% beta-octylglucoside
protein 8 mg/mL 10 mM Tris 8.5, 0.1 M NaCl, 0.5 mM TCEP, G-744 made 0.5 mM using 10 mM DMSO stock
drop 1:2 protein/reservoir.
|
Resolution 1.62 Å R-free 0.184 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | 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
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | 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
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | 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
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | 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
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
393–656（264 aa）
|
Not recorded | 9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M imidazole(pH7.0), 0.1 M Potassium thiocyanate, 30% w/v PEG MME 2000, 4% Polypropylene glycol P 400
|
Resolution 2.90 Å R-free 0.317 |
| 6AUA CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625 Deposited 2017-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
428–690（263 aa）
|
Not recorded | GOL GLYCEROL × 1 SO4 SULFATE ION × 2 BXJ N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；289 K；100 MM CITRATE PH 5.5, 14% PEG 10, 000, 100 MM LI2SO4, 1 MM CGI2625
|
Resolution 1.66 Å R-free 0.185 |
| 6AUB CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815 Deposited 2017-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
429–691（263 aa）
Fragment：UNP residues 429-691
|
Not recorded | SO4 SULFATE ION × 2 BXM 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；100 MM IMIDAZOLE PH 7.0, 14% PEG 10,000, 200 MM LI2SO4, 10 MM BETA MERCAPTOETHANOL, 0.75% (W/V) s-BOG
|
Resolution 1.65 Å R-free 0.199 |
| 6BIK BTK complex with compound 7 Deposited 2017-11-02 | 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
393–657（265 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 DTJ 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.90 Å R-free 0.222 |
| 6BKE BTK complex with compound 10 Deposited 2017-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–657（265 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 DVJ N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；30% PEG 300, Li2SO4, pH 7.0
|
Resolution 1.95 Å R-free 0.210 |
| 6BKH BTK complex with compound 11 Deposited 2017-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–657（265 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 4 DVD N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.79 Å R-free 0.201 |
| 6BKW BTK complex with compound 12 Deposited 2017-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–657（265 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 DXM N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide × 1 FPZ triphenylphosphane × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.50 Å R-free 0.190 |
| 6BLN BTK complex with compound 13 Deposited 2017-11-10 | 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
393–657（265 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 DY4 N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.30 Å R-free 0.176 |
| 6DI0 CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND Deposited 2018-05-22 | 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
423–693（271 aa）
|
Not recorded | GJG 6-(cyclohexylamino)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；294 K；ID : MSC2267302.1
|
Resolution 1.30 Å R-free 0.202 |
| 6DI1 CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND Deposited 2018-05-22 | 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
423–693（271 aa）
|
Not recorded | GJD 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；RESERVOIR SOLUTION : 25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M HEPES pH 6.9, 3% GLYCEROL
PROTEIN SOLUTION : 10 mg/mL IN 20 mM TRIS, 50 mM NACL, 3 mM DTT, pH 8.0
|
Resolution 1.10 Å R-free 0.186 |
| 6DI3 CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND Deposited 2018-05-22 | 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
423–693（271 aa）
|
Not recorded | GJA 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；RESERVOIR SOLUTION : 25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M HEPES pH 6.9, 3% GLYCEROL
PROTEIN SOLUTION : 10 mg/mL IN 20 mM TRIS, 50 mM NaCL, 3 mM
DTT, pH 8.0
|
Resolution 2.00 Å R-free 0.235 |
| 6DI5 CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR Deposited 2018-05-22 | 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
423–693（271 aa）
|
Not recorded | GJ7 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M HEPES pH 6.9, 3% GLYCEROL
PROTEIN SOLUTION : 10 mg/mL IN 20 mM TRIS, 50 mM NaCl, 3 mM DTT, pH 8.0
|
Resolution 1.42 Å R-free 0.195 |
| 6DI9 CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR Deposited 2018-05-23 | 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
423–693（271 aa）
|
Not recorded | GJJ 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；RESERVOIR SOLUTION : 25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M HEPES pH 6.9, 3% GLYCEROL
PROTEIN SOLUTION : 10 mg/mL IN 20 mM TRIS, 50 mM NaCl, 3 mM DTT, pH 8.0
|
Resolution 1.25 Å R-free 0.207 |
| 6E4F Crystal structure of ARQ 531 in complex with the kinase domain of BTK Deposited 2018-07-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
387–659（273 aa）
|
Not recorded | HRA 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol × 1 IMD IMIDAZOLE × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.2M imidazole pH 7.0
16% (w/v) PEG 4000
12.5% ethylene glycol
|
Resolution 1.15 Å R-free 0.150 |
| 6EP9 Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide Deposited 2017-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
378–659（282 aa）
|
Mutation：M489A, R492A, E624A, K625A | BNB N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES
|
Resolution 2.01 Å R-free 0.239 |
| 6HRP CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one Deposited 2018-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
412–693（282 aa）
|
Mutation：M489A, R492A, E624A, K625A | GMQ 6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES
|
Resolution 1.12 Å R-free 0.192 |
| 6HRT CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one Deposited 2018-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
412–693（282 aa）
|
Mutation：M489A, R492A, E624A, K625A | GMW (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；33% PEG3350, 0.1M HEPES
|
Resolution 1.36 Å R-free 0.201 |
| 6HTF Crystal structure of human Btk SH2 domain bound to rF10 repebody Deposited 2018-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
271–383（113 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；Morpheus B12 BUFFER 0.09M Halogens 0,1M Buffer 3 pH 8.5 50% precipitant 4
|
Resolution 2.10 Å R-free 0.256 |
| 6J6M Co-crystal structure of BTK kinase domain with Zanubrutinib Deposited 2019-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–659（267 aa）
|
Not recorded | BA0 (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M MIB buffer pH7, 25% (w/v) PEG 1500
|
Resolution 1.25 Å R-free 0.164 |
| 6N9P Discovery of affinity-based probes for Btk occupancy assay Deposited 2018-12-03 | 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
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | KHD N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；294 K；20% PEG 3350, 0.1 M Bis Tris Propane pH 7.5, 0.2 M Sodium acetate trihydrate
|
Resolution 2.23 Å R-free 0.240 |
| 6NFH BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione Deposited 2018-12-20 | 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
389–659（271 aa）
Fragment：kinase domain (UNP residues 389-659)
|
Not recorded | KLM 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione × 1 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；31% w/v PEG5000 MME, 0.1 M MES, pH 6.5, 0.1 M ammonium sulfate
|
Resolution 1.40 Å R-free 0.205 |
| 6NFI BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide Deposited 2018-12-20 | 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
392–659（268 aa）
Fragment：kinase domain (UNP residues 392-659)
|
Not recorded | KLP N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；31% w/v PEG5000 MME, 0.1 M MES, pH 6.5, 0.1 M ammonium sulfate
|
Resolution 2.41 Å R-free 0.248 |
| 6NZM Brutons tyrosine kinase in complex with compound 50. Deposited 2019-02-14 | 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
416–693（278 aa）
|
Not recorded | L9S N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.2M Ammonium Tartrate, 20% PEG3350
|
Resolution 1.72 Å R-free 0.248 |
| 6NZM Brutons tyrosine kinase in complex with compound 50. Deposited 2019-02-14 | 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 D
416–693（278 aa）
|
Not recorded | L9S N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.2M Ammonium Tartrate, 20% PEG3350
|
Resolution 1.72 Å R-free 0.248 |
| 6O8I BTK In Complex With Inhibitor Deposited 2019-03-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
391–659（269 aa）
Fragment：KINASE DOMAIN
|
Not recorded | LTJ 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；Unkown
|
Resolution 1.42 Å R-free 0.222 |
| 6OMU Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib Deposited 2019-04-19 | 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
389–659（271 aa）
|
Not recorded | CL CHLORIDE ION × 1 MZJ 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；20% PEG 3350, 0.1 M Bis Tris Propane pH 7.5, 0.2 M Sodium acetate trihydrate
|
Resolution 1.41 Å R-free 0.226 |
| 6S90 BTK in complex with an inhibitor Deposited 2019-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
393–658（266 aa）
|
Not recorded | L0Z 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；100 mM Tris-HCL pH 8.5, 200 mM sodium formate, 50 mM CaCl2, 25% (w/v) PEGMME 5000
|
Resolution 1.82 Å R-free 0.201 |
| 6S90 BTK in complex with an inhibitor Deposited 2019-07-11 | 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 B
393–658（266 aa）
|
Not recorded | L0Z 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；100 mM Tris-HCL pH 8.5, 200 mM sodium formate, 50 mM CaCl2, 25% (w/v) PEGMME 5000
|
Resolution 1.82 Å R-free 0.201 |
| 6TFP BTK in complex with LOU064, a potent and highly selective covalent inhibitor Deposited 2019-11-14 | 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
385–659（275 aa）
|
Not recorded | NA SODIUM ION × 1 N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TFP BTK in complex with LOU064, a potent and highly selective covalent inhibitor Deposited 2019-11-14 | 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
385–659（275 aa）
|
Not recorded | N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TFP BTK in complex with LOU064, a potent and highly selective covalent inhibitor Deposited 2019-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
385–659（275 aa）
|
Not recorded | NA SODIUM ION × 1 N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TFP BTK in complex with LOU064, a potent and highly selective covalent inhibitor Deposited 2019-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
385–659（275 aa）
|
Not recorded | N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TFP BTK in complex with LOU064, a potent and highly selective covalent inhibitor Deposited 2019-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
385–659（275 aa）
|
Not recorded | N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TSE Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-20 | 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 72V 1-methylindole-2,3-dione × 3 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.41 Å R-free 0.224 |
| 6TSE Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-20 | 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 72V 1-methylindole-2,3-dione × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.41 Å R-free 0.224 |
| 6TT2 The PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-23 | 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.36 Å R-free 0.234 |
| 6TT2 The PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-23 | 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.36 Å R-free 0.234 |
| 6TUH PH domain of Bruton's tyrosine kinase bound to compound 1 Deposited 2020-01-07 | 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
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S | NXT 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.25 Å R-free 0.276 |
| 6TUH PH domain of Bruton's tyrosine kinase bound to compound 1 Deposited 2020-01-07 | 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
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S | NXT 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.25 Å R-free 0.276 |
| 6TUH PH domain of Bruton's tyrosine kinase bound to compound 1 Deposited 2020-01-07 | 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
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S | NXT 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.25 Å R-free 0.276 |
| 6TUH PH domain of Bruton's tyrosine kinase bound to compound 1 Deposited 2020-01-07 | 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
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S | NXT 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.25 Å R-free 0.276 |
| 6TVN Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase Deposited 2020-01-10 | 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
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A | NYQ 5-bromanyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.31 Å R-free 0.257 |
| 6TVN Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase Deposited 2020-01-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A | NYQ 5-bromanyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.31 Å R-free 0.257 |
| 6TVN Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase Deposited 2020-01-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A | NYQ 5-bromanyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.31 Å R-free 0.257 |
| 6TVN Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase Deposited 2020-01-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A | NYQ 5-bromanyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.31 Å R-free 0.257 |
| 6VXQ Bruton's tyrosine kinase in complex with compound 5 Deposited 2020-02-23 | 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
371–659（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 RQS N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 1.40 Å R-free 0.224 |
| 6W06 Bruton's tyrosine kinase in complex with compound 6 Deposited 2020-02-29 | 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
371–659（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 S5M 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 1.55 Å R-free 0.225 |
| 6W07 Bruton's tyrosine kinase in complex with compound 1 Deposited 2020-02-29 | 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
371–659（289 aa）
|
Not recorded | S9A ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 1.51 Å R-free 0.267 |
| 6W7O Ternary complex structure - BTK cIAP compound 17 Deposited 2020-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
384–659（276 aa）
|
Not recorded | TL7 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；298 K；50 mM ammonium sulfate,
100 mM Bis-Tris pH 6.7,
29% PE15/4
|
Resolution 2.17 Å R-free 0.240 |
| 6W7O Ternary complex structure - BTK cIAP compound 17 Deposited 2020-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
384–659（276 aa）
|
Not recorded | TL7 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.7；298 K；50 mM ammonium sulfate,
100 mM Bis-Tris pH 6.7,
29% PE15/4
|
Resolution 2.17 Å R-free 0.240 |
| 6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
384–659（276 aa）
|
Not recorded | TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350,
0.2 M Sodium Formate pH 7,
200 mM Sodium Chloride
|
Resolution 3.80 Å R-free 0.251 |
| 6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
384–659（276 aa）
|
Not recorded | TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350,
0.2 M Sodium Formate pH 7,
200 mM Sodium Chloride
|
Resolution 3.80 Å R-free 0.251 |
| 6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
384–659（276 aa）
|
Not recorded | TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350,
0.2 M Sodium Formate pH 7,
200 mM Sodium Chloride
|
Resolution 3.80 Å R-free 0.251 |
| 6X3N Co-structure of BTK kinase domain with L-005085737 inhibitor Deposited 2020-05-21 | 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
389–659（271 aa）
|
Not recorded | ULV 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M Bis-TRIS pH 6.5, 0.1M NaCl, 15% w/v PEG 20K 5mM TCEP Cl, 4mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide
|
Resolution 1.95 Å R-free 0.242 |
| 6X3O Co-structure of BTK kinase domain with L-005191930 inhibitor Deposited 2020-05-21 | 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
389–659（271 aa）
|
Not recorded | ULY 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M BIS-TRIS CL pH 7.5, 18%w/vPEG 20,000, 5mM 4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide, 5mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide, 10% v/v deuterated-DMSO
|
Resolution 1.90 Å R-free 0.213 |
| 6X3O Co-structure of BTK kinase domain with L-005191930 inhibitor Deposited 2020-05-21 | 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
389–659（271 aa）
|
Not recorded | ULY 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 1 5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M BIS-TRIS CL pH 7.5, 18%w/vPEG 20,000, 5mM 4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide, 5mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide, 10% v/v deuterated-DMSO
|
Resolution 1.90 Å R-free 0.213 |
| 6X3P Co-structure of BTK kinase domain with L-005298385 inhibitor Deposited 2020-05-21 | 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
389–659（271 aa）
|
Not recorded | UM4 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide × 2 EDO 1,2-ETHANEDIOL × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1 M Bis-Tris.Cl at pH 6.5, 2 mM TCEP Cl, 6% w/v PEG 20K, 10mM (S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide, 5%v/v deuterated-DMSO,protein:precipitant volume ratio=1:2
|
Resolution 1.34 Å R-free 0.217 |
| 6XE4 BTK Fluorocyclopropyl amide inhibitor, Compound 25 Deposited 2020-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
427–691（265 aa）
|
Not recorded | V1G (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；291 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.60 Å R-free 0.180 |
| 6YYF Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
|
Mutation：R28C | 3IS 5-chloranyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.93 Å R-free 0.248 |
| 6YYF Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | 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
2–170（169 aa）
|
Mutation：R28C | 3IS 5-chloranyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.93 Å R-free 0.248 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | 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
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | 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
36–204（169 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | 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
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYK Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 2.04 Å R-free 0.296 |
| 6YYK Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | 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
2–170（169 aa）
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 IS7 1,5-dimethyl-3~{H}-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 2.04 Å R-free 0.296 |
| 7I90 Crystal Structure of 7 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145A Mutation：C145A | A1B6F (6S)-6-(2-bromophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.99 Å R-free 0.314 |
| 7I90 Crystal Structure of 7 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145A Mutation：C145A | A1B6F (6S)-6-(2-bromophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.99 Å R-free 0.314 |
| 7I91 Crystal Structure of 13 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Not recorded | A1B6S (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.93 Å R-free 0.322 |
| 7I91 Crystal Structure of 13 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Not recorded | A1B6S (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.93 Å R-free 0.322 |
| 7I92 Crystal Structure of 9 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6T (6S)-6-(2-phenoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.63 Å R-free 0.363 |
| 7I92 Crystal Structure of 9 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6T (6S)-6-(2-phenoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.63 Å R-free 0.363 |
| 7I93 Crystal Structure of 27 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6U (6R)-6-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.317 |
| 7I93 Crystal Structure of 27 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6U (6R)-6-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.317 |
| 7I94 Crystal Structure of 33 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Fragment：C145A
Chain B
2–170（169 aa）
Fragment：C145A
|
Not recorded | A1B6X (6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.83 Å R-free 0.322 |
| 7I94 Crystal Structure of 33 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Fragment：C145A
Chain D
2–170（169 aa）
Fragment：C145A
|
Not recorded | A1B6X (6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.83 Å R-free 0.322 |
| 7I95 Crystal Structure of 25 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Fragment：C145A
Chain C
2–170（169 aa）
Fragment：C145A
|
Not recorded | A1B6V (6S)-6-(2-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.99 Å R-free 0.316 |
| 7I95 Crystal Structure of 25 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
2–170（169 aa）
Fragment：C145A
Chain K
2–170（169 aa）
Fragment：C145A
|
Not recorded | A1B6V (6S)-6-(2-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.99 Å R-free 0.316 |
| 7I96 Crystal Structure of 4 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 A1B6O (6S)-6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.52 Å R-free 0.308 |
| 7I96 Crystal Structure of 4 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 A1B6O (6S)-6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.52 Å R-free 0.308 |
| 7I97 Crystal Structure of 8 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6P (6R)-6-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.69 Å R-free 0.291 |
| 7I97 Crystal Structure of 8 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6P (6R)-6-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.69 Å R-free 0.291 |
| 7I98 Crystal Structure of 10 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Not recorded | A1B6Q (6S)-6-{2-[(propan-2-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.07 Å R-free 0.303 |
| 7I98 Crystal Structure of 10 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Not recorded | A1B6Q (6S)-6-{2-[(propan-2-yl)oxy]phenyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.07 Å R-free 0.303 |
| 7I99 Crystal Structure of 22 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6W (6S)-6-(2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.97 Å R-free 0.316 |
| 7I99 Crystal Structure of 22 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6W (6S)-6-(2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.97 Å R-free 0.316 |
| 7I9A Crystal Structure of 24 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain C
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6R (6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.11 Å R-free 0.333 |
| 7I9A Crystal Structure of 24 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
2–170（169 aa）
Chain K
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6R (6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.11 Å R-free 0.333 |
| 7I9B Crystal Structure of 32 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Not recorded | A1B6K (6R)-6-(5-chlorothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.77 Å R-free 0.331 |
| 7I9B Crystal Structure of 32 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Not recorded | A1B6K (6R)-6-(5-chlorothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.77 Å R-free 0.331 |
| 7I9C Crystal Structure of 30 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145A Mutation：C145A | A1B6L (6R)-6-(3-bromothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.94 Å R-free 0.344 |
| 7I9C Crystal Structure of 30 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
2–170（169 aa）
Chain J
2–170（169 aa）
|
Mutation：C145A Mutation：C145A | A1B6L (6R)-6-(3-bromothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.94 Å R-free 0.344 |
| 7I9D Crystal Structure of 14 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6M [(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.297 |
| 7I9D Crystal Structure of 14 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6M [(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol × 1 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.297 |
| 7I9E Crystal Structure of 18 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Not recorded | A1B6N (6S)-6-(2,6-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.318 |
| 7I9E Crystal Structure of 18 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Not recorded | A1B6N (6S)-6-(2,6-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.91 Å R-free 0.318 |
| 7I9F Crystal Structure of 16 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6G (6R)-6-(2-bromo-6-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.04 Å R-free 0.323 |
| 7I9F Crystal Structure of 16 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | A1B6G (6R)-6-(2-bromo-6-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.04 Å R-free 0.323 |
| 7I9G Crystal Structure of 28 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain C
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 A1B6H (6S)-6-(4-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.70 Å R-free 0.285 |
| 7I9G Crystal Structure of 28 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
2–170（169 aa）
Chain J
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.70 Å R-free 0.285 |
| 7I9H Crystal Structure of 26 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | MG MAGNESIUM ION × 1 ZN ZINC ION × 2 A1B6I (6S)-6-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.59 Å R-free 0.343 |
| 7I9H Crystal Structure of 26 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.59 Å R-free 0.343 |
| 7I9I Crystal Structure of 2 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Chain B
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 A1B6J (6S)-6-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.83 Å R-free 0.292 |
| 7I9I Crystal Structure of 2 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Chain D
2–170（169 aa）
|
Mutation：C145S Mutation：C145S | ZN ZINC ION × 2 A1B6J (6S)-6-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.83 Å R-free 0.292 |
| 7KXL BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED Deposited 2020-12-04 | 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 A
392–659（268 aa）
Fragment：KINASE DOMAIN
|
Not recorded | X9J 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG3350, 0.1M Bis Tris Propane, pH 7.5, 0.2M sodium acetate trihydrate
|
Resolution 1.84 Å R-free 0.229 |
| 7KXM BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED Deposited 2020-12-04 | 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 A
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | X9M 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG 3350
0.1 M Bis Tris Propane pH 7.5
0.2 M Sodium acetate trihydrate
|
Resolution 1.33 Å R-free 0.247 |
| 7KXN BTK1 SOAKED WITH COMPOUND 26 Deposited 2020-12-04 | 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 A
427–693（267 aa）
Fragment：KINASE DOMAIN
|
Not recorded | X9P 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG 3350
0.1 M Bis Tris Propane pH 7.5
0.2 M Sodium acetate trihydrate
|
Resolution 1.34 Å R-free 0.197 |
| 7KXO BTK1 SOAKED WITH COMPOUND 24 Deposited 2020-12-04 | 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 A
427–693（267 aa）
Fragment：KINASE DOMAIN
|
Not recorded | X9S 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG 3350
0.1 M Bis Tris Propane pH 7.5
0.2 M Sodium acetate trihydrate
|
Resolution 1.94 Å R-free 0.248 |
| 7KXP BTK1 SOAKED WITH COMPOUND 25 Deposited 2020-12-04 | 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 A
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | X9V 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG 3350
0.1 M Bis Tris Propane pH 7.5
0.2 M Sodium acetate trihydrate
|
Resolution 1.83 Å R-free 0.215 |
| 7KXQ BTK1 SOAKED WITH COMPOUND 30 Deposited 2020-12-04 | 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 A
424–693（270 aa）
Fragment：KINASE DOMAIN
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 X9Y 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG 3350
0.1 M Bis Tris Propane pH 7.5
0.2 M Sodium acetate trihydrate
|
Resolution 1.38 Å R-free 0.182 |
| 7L5O Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK Deposited 2020-12-22 | 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
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | R1L (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile × 1 DMS DIMETHYL SULFOXIDE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；PEG 5000 MME, AMMONIUM SULFATE, MES
|
Resolution 1.21 Å R-free 0.178 |
| 7L5P Crystal structure of the covalently bonded complex of rilzabrutinib with BTK Deposited 2020-12-22 | 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
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | R1L (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；PEG 5000 MME AMMONIUM SULFATE MES
|
Resolution 2.14 Å R-free 0.258 |
| 7L5P Crystal structure of the covalently bonded complex of rilzabrutinib with BTK Deposited 2020-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | R1L (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；PEG 5000 MME AMMONIUM SULFATE MES
|
Resolution 2.14 Å R-free 0.258 |
| 7LTY Bruton's tyrosine kinase in complex with compound 23 Deposited 2021-02-20 | 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
427–693（267 aa）
Fragment：Protein kinase domain, residues 427-693
|
Not recorded | YD7 ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME
|
Resolution 1.69 Å R-free 0.208 |
| 7LTZ Bruton's tyrosine kinase in complex with compound 51 Deposited 2021-02-20 | 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
427–693（267 aa）
Fragment：Protein kinase domain, residues 427-693
|
Not recorded | YDA 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME
|
Resolution 1.53 Å R-free 0.213 |
| 7N4Q Bruton's tyrosine kinase in complex with compound 45 Deposited 2021-06-04 | 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 A
391–659（269 aa）
Fragment：KINASE DOMAIN
|
Not recorded | 0B9 (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME
|
Resolution 1.50 Å R-free 0.220 |
| 7N4R Bruton's tyrosine kinase in complex with compound 21 Deposited 2021-06-04 | 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 A
391–659（269 aa）
Fragment：KINASE DOMAIN
|
Not recorded | 0BG N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME
|
Resolution 1.62 Å R-free 0.222 |
| 7N4S Bruton's tyrosine kinase in complex with compound 65 Deposited 2021-06-04 | 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 A
391–659（269 aa）
Fragment：KINASE DOMAIN
|
Not recorded | 0B0 (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME
|
Resolution 2.05 Å R-free 0.276 |
| 7N5O Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor Deposited 2021-06-06 | 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
416–693（278 aa）
Fragment：UNP residues 416-693
|
Not recorded | IMD IMIDAZOLE × 1 PGO S-1,2-PROPANEDIOL × 1 0BQ 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5 and 0.12M alcohol mixture
|
Resolution 1.25 Å R-free 0.196 |
| 7N5R Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor Deposited 2021-06-06 | 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
416–693（278 aa）
Fragment：UNP residues 416-693
|
Not recorded | IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 0UW 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5 and 0.12M alcohol mixture
|
Resolution 1.55 Å R-free 0.195 |
| 7N5X Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor Deposited 2021-06-07 | 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
416–693（278 aa）
Fragment：UNP residues 416-693
|
Not recorded | IMD IMIDAZOLE × 1 PGO S-1,2-PROPANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 2 0GW 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5 and 0.12M alcohol mixture
|
Resolution 1.60 Å R-free 0.188 |
| 7N5Y Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor Deposited 2021-06-07 | 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
416–693（278 aa）
Fragment：UNP residues 416-693
|
Not recorded | IMD IMIDAZOLE × 1 0CI 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5 and 0.12M alcohol mixture
|
Resolution 1.85 Å R-free 0.202 |
| 7R60 BTK in complex with 18A Deposited 2021-06-22 | 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
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | 2IE 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；20% PEG 3350,
0.1 M Bis Tris Propane pH 7.5,
0.2 M Sodium acetate trihydrate
|
Resolution 1.94 Å R-free 0.265 |
| 7R61 BTK in complex with 25A Deposited 2021-06-22 | 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
390–659（270 aa）
Fragment：KINASE DOMAIN
|
Not recorded | 2IJ 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；20% PEG 3350,
0.1 M Bis Tris Propane pH 7.5,
0.2 M Sodium acetate trihydrate
|
Resolution 1.52 Å R-free 0.241 |
| 7YC9 Co-crystal structure of BTK kinase domain with inhibitor Deposited 2022-07-01 | 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
393–659（267 aa）
|
Not recorded | IS4 (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M Sodium cacodylate trihydrate pH 7.0, 0.2M Ammonium sulfate, 26% PEG8000
|
Resolution 1.40 Å R-free 0.187 |
| 8DSO Structure of cIAP1, BTK and BCCov Deposited 2022-07-22 | 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 B
384–659（276 aa）
|
Not recorded | TOO (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；0.1 M BTP pH 9, 4M potassium formate, and 2% PEG MME 2K
|
Resolution 2.33 Å R-free 0.292 |
| 8E2M Bruton's tyrosine kinase (BTK) with compound 13 Deposited 2022-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
389–659（271 aa）
Fragment：KINASE DOMAIN
|
Not recorded | UB6 (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；25-33% PEG-5000 MME, 100 mM MES pH 6.35-6.75, 200 mM Ammonium Sulfate
|
Resolution 1.90 Å R-free 0.199 |
| 8EJB Bruton's tyrosine kinase in complex with 3-{[4-(1-acetylpiperidin-4-yl)phenyl]amino}-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide Deposited 2022-09-16 | 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
389–658（270 aa）
|
Not recorded | WKC 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 PD PALLADIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD 0.02 M sodium formate, 0.02 M ammonium acetate,
0.02 M trisodium citrate, 0.02 M sodium potassium l-tartrate, 0.02 M sodium oxamate 0.1 M MES/imidazole pH 6.5
|
Resolution 1.58 Å R-free 0.191 |
| 8FLG Bruton's tyrosine kinase in complex with an orthosteric inhibitor Deposited 2022-12-21 | 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
371–659（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 Y8C N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 2.20 Å R-free 0.254 |
| 8FLH Bruton's tyrosine kinase in complex with an orthosteric inhibitor Deposited 2022-12-21 | 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
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 Y8H 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 1.55 Å R-free 0.229 |
| 8FLL Crystal structure of BTK kinase domain in complex with pirtobrutinib Deposited 2022-12-21 | 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
389–659（271 aa）
Fragment：kinase domain
|
Not recorded | Y7W pirtobrutinib × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；31% PEG3350, 0.3 M ammonium sulfate, 0.1 M Bis-Tris pH 5.5
|
Resolution 1.50 Å R-free 0.202 |
| 8FLN Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib Deposited 2022-12-21 | 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
389–659（271 aa）
|
Mutation：C481S | Y7W pirtobrutinib × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；32% PEG3350, 0.3 M ammonium sulfate, 0.1 M Tis-Tris pH 5.5
|
Resolution 1.33 Å R-free 0.199 |
| 8FLV Bruton's tyrosine kinase in complex with compound 34 Deposited 2022-12-22 | 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
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | ZB9 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one × 1 DMS DIMETHYL SULFOXIDE × 3 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；bis-tris, ammonium salt, PEG
|
Resolution 1.30 Å R-free 0.218 |
| 8GC7 Bruton's tyrosine kinase in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide Deposited 2023-03-01 | 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
389–658（270 aa）
|
Not recorded | YXJ 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.06 M Magnesium chloride hexahydrate,
0.06 M Calcium chloride dihydrate, 0.1M Imidazole, 0.1M MES monohydrate, 24% v/v PEG 500 MME, 12 % w/v PEG 20000, pH 6.5
|
Resolution 1.90 Å R-free 0.227 |
| 8GC8 Bruton's tyrosine kinase L528W mutant in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide Deposited 2023-03-01 | 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
389–658（270 aa）
|
Mutation：L528W | YXJ 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20%(v/v) 2-propanol, 0.1M HEPES pH 7.5, 10% PEG 4000
|
Resolution 1.75 Å R-free 0.223 |
| 8TU3 Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 Deposited 2023-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | UEO 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；bis-tris pH 6.5, ammonium tartrate, PEG 3350
|
Resolution 1.70 Å R-free 0.277 |
| 8TU4 Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 Deposited 2023-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | V72 N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；bis-tris pH 6.5, ammonium tartrate, PEG 3350
|
Resolution 1.60 Å R-free 0.259 |
| 8TU5 Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 Deposited 2023-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
382–659（278 aa）
Fragment：Protein kinase domain residues 382-659
|
Not recorded | V7I 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；bis-tris pH 6.5, ammonium tartrate, PEG 3350
|
Resolution 2.10 Å R-free 0.272 |
| 8U2D Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide Deposited 2023-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
389–658（270 aa）
|
Not recorded | UQX (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；30% EDO_P8K, 0.03M NaF, 0.03M, NaBr, 0.03M NaI, 0.05M Sodium HEPES, 0.05M MOPS pH 7.5
|
Resolution 1.95 Å R-free 0.238 |
| 8U2E Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide Deposited 2023-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
389–658（270 aa）
|
Not recorded | UP9 (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 IOD IODIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；30% EDO_P8K, 0.03M NaN03, 0.03M Na2HPO4 0.03M (NH4)2SO4, 0.05M Imidazole, 0.05M MES pH 6.5
|
Resolution 1.90 Å R-free 0.238 |
| 8YVV The Crystal Structure of BTK from Biortus Deposited 2024-03-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
394–659（266 aa）
Chain B
394–659（266 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M LiCl2, 0.1M Tris pH8.0, 20% PEG6000
|
Resolution 2.25 Å R-free 0.266 |
| 9RL9 Crystal Structure of 24 bound to the PH domain of Btk Deposited 2025-06-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S Mutation：C145S | MG MAGNESIUM ION × 2 ZN ZINC ION × 2 A1B6R (6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.11 Å R-free 0.333 |
| 9RL9 Crystal Structure of 24 bound to the PH domain of Btk Deposited 2025-06-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain D
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145S Mutation：C145S | MG MAGNESIUM ION × 2 ZN ZINC ION × 2 A1B6R (6S)-6-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.11 Å R-free 0.333 |
| 9RMO Crystal Structure of 31 bound to the PH domain of Btk Deposited 2025-06-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JIA (6~{S})-6-(5-bromanylthiophen-2-yl)-6,7-dihydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.293 |
| 9RMO Crystal Structure of 31 bound to the PH domain of Btk Deposited 2025-06-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain D
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JIA (6~{S})-6-(5-bromanylthiophen-2-yl)-6,7-dihydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.293 |
| 9T0T Crystal Structure of the correct enantiomer bound to the PH domain of Btk Deposited 2025-10-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS1 (6~{R})-6-(2-bromanyl-6-chloranyl-phenyl)-4-oxidanylidene-6,7-dihydro-5~{H}-1-benzofuran-3-carboxylic acid × 1 A1JS0 (6~{R})-6-(2-bromanyl-6-chloranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 3 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.73 Å R-free 0.301 |
| 9T0T Crystal Structure of the correct enantiomer bound to the PH domain of Btk Deposited 2025-10-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain J
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS0 (6~{R})-6-(2-bromanyl-6-chloranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 MG MAGNESIUM ION × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.73 Å R-free 0.301 |
| 9T1V Crystal Structure of 17 bound to the PH domain of Btk Deposited 2025-10-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS4 (6~{R})-6-(2-chloranyl-6-fluoranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.41 Å R-free 0.329 |
| 9T1V Crystal Structure of 17 bound to the PH domain of Btk Deposited 2025-10-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain D
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS4 (6~{R})-6-(2-chloranyl-6-fluoranyl-phenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 2.41 Å R-free 0.329 |
| 9T21 Crystal Structure of 29 bound to the ph domain of Btk Deposited 2025-10-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS7 (6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.87 Å R-free 0.307 |
| 9T21 Crystal Structure of 29 bound to the ph domain of Btk Deposited 2025-10-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain J
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JS7 (6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.87 Å R-free 0.307 |
| 9T23 Crystal Structure of 5 bound to the PH domain of Btk Deposited 2025-10-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A Mutation：C145A | ZN ZINC ION × 2 MG MAGNESIUM ION × 1 A1JS6 (6~{R})-6-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.84 Å R-free 0.319 |
| 9T23 Crystal Structure of 5 bound to the PH domain of Btk Deposited 2025-10-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain K
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：C145A Mutation：C145A | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.84 Å R-free 0.319 |
| 9T3M Crystal Structure of 11 bound to the PH domain of Btk Deposited 2025-10-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain B
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | A1JTB (6~{S})-6-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid × 2 ZN ZINC ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.298 |
| 9T3M Crystal Structure of 11 bound to the PH domain of Btk Deposited 2025-10-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
Chain D
36–204（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Not recorded | ZN ZINC ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2
|
Resolution 1.80 Å R-free 0.298 |
158 other PDB entries and 227 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | BTK_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 2–265； UniProt 393–656 Author chain B； PDBConstruct 2–265； UniProt 393–656 |
