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6yyf

Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C

Method: X-RAY DIFFRACTION Dmax: 73.8 Å Quality: EXCELLENT
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Tyrosine-protein kinase BTK

Homo sapiens

UniProt Q06187

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 2–170 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 2–170 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

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 6YYF 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 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 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 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
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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
5XYZ The structure of human BTK kinase domain in complex with a covalent inhibitor Deposited 2017-07-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 393–656（264 aa） Fragment：UNP residues 393-656
Chain B 393–656（264 aa） Fragment：UNP residues 393-656
Not recorded 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
5ZZ4 Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e Deposited 2018-05-30 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–170（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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain 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 226 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 1–169； UniProt 2–170 Author chain B； PDBConstruct 1–169； UniProt 2–170

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

SAXS scattering curve SAXS Profile

SAXS profile for 6yyf

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6yyf
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6yyf
Deposition date deposition_date2020-05-05
Structure title titleCrystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
Keywords keywordsBTK, Covalent fragments, surface entrophy reduction, crystal engineering, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier23.22 Å
Radius of gyration Rg (electron density) rg_electron21.96 Å
Forward intensity I(0) i022511400.00
Molecular weight molecular_weight36874.0 kDa
Excluded volume excluded_volume46474 ų
Envelope volume envelope_volume58009 ų
Hydration-shell volume shell_volume22221 ų
Envelope diameter envelope_diameter75.3 Å
Shell Rg shell_rg28.53 Å
Envelope Rg envelope_rg22.13 Å
Shape Rg shape_rg21.92 Å
Total Rg total_rg23.00 Å
Total atoms total_atoms2588
Residues n_residues308
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax73.8 Å
Rg (real space) rg_real23.18 Å
Rg uncertainty (real space) rg_real_error0.44 Å
I(0) (real space) i0_real2.2510e+07
I(0) uncertainty (real space) i0_real_error2.9260e+05
Rg (reciprocal space) rg_reciprocal23.19 Å
I(0) (reciprocal space) i0_reciprocal22510000.0000
Solution quality estimate total_estimate0.9067
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary26.1 Å
Skewness Skewness skewness0.257
Kurtosis Kurtosis kurtosis-0.492
Angular range angular_range— – 0.3400 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha3851000.0000
Real-space data points n_real_points66
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.933; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.986
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd6yyfa_
Class classb — All beta proteins
Fold Fold foldb.55 — PH domain-like barrel
Superfamily Superfamily superfamilyb.55.1 — PH domain-like
Family Family familyb.55.1.1 — Pleckstrin-homology domain (PH domain)
Domain ID domain_idd6yyfb_
Class classb — All beta proteins
Fold Fold foldb.55 — PH domain-like barrel
Superfamily Superfamily superfamilyb.55.1 — PH domain-like
Family Family familyb.55.1.1 — Pleckstrin-homology domain (PH domain)
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8. Citations (1)

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9. Files and Curves (10)