Tyrosine-protein kinase BTK
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 393–656 | 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 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 393–656 | 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 |
| 3 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain C； UniProt 393–656 | 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 |
| 4 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain D； UniProt 393–656 | 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 |
| 5 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain E； UniProt 393–656 | 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 |
| 6 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain F； UniProt 393–656 | 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 |
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 5ZZ4 | 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 |
| 6AUA CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625 Deposited 2017-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
385–659（275 aa）
|
Not recorded | N6Z ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.5 M sodium formate
|
Resolution 2.00 Å R-free 0.204 |
| 6TSE Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 72V 1-methylindole-2,3-dione × 3 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.41 Å R-free 0.224 |
| 6TSE Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 72V 1-methylindole-2,3-dione × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.41 Å R-free 0.224 |
| 6TT2 The PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
Fragment：PH DOMAIN AND BTK MOTIF
|
Mutation：R28C | MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2, 500mM NaCl
|
Resolution 1.36 Å R-free 0.234 |
| 6TT2 The PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2019-12-23 | Different construct Different mutation/modification Different 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
427–691（265 aa）
|
Not recorded | V1G (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；291 K；PEG 10000, Li2SO4, pH 7.0
|
Resolution 1.60 Å R-free 0.180 |
| 6YYF Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
|
Mutation：R28C | 3IS 5-chloranyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.93 Å R-free 0.248 |
| 6YYF Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–170（169 aa）
|
Mutation：R28C | 3IS 5-chloranyl-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.93 Å R-free 0.248 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
36–204（169 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYG Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
36–204（169 aa）
|
Not recorded | Q1B 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 1.95 Å R-free 0.299 |
| 6YYK Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–170（169 aa）
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 2.04 Å R-free 0.296 |
| 6YYK Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C Deposited 2020-05-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–170（169 aa）
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 1 IS7 1,5-dimethyl-3~{H}-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2 500 mM NaCl
|
Resolution 2.04 Å R-free 0.296 |
| 7I90 Crystal Structure of 7 bound to the PH domain of Btk Deposited 2025-03-24 | Different construct Different mutation/modification Different 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 222 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 5–268； UniProt 393–656 Author chain B； PDBConstruct 5–268； UniProt 393–656 Author chain C； PDBConstruct 5–268； UniProt 393–656 Author chain D； PDBConstruct 5–268； UniProt 393–656 Author chain E； PDBConstruct 5–268； UniProt 393–656 Author chain F； PDBConstruct 5–268； UniProt 393–656 |
