Current Protein Identity：P08631
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1AD5 SRC FAMILY KINASE HCK-AMP-PNP COMPLEX Deposited 1997-02-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
79–526（448 aa）
Fragment：SH3-SH2-KINASE-REGULATORY TAIL
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop and seeding；pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM AMP-PNP WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., vapor diffusion - hanging drop and seeding, temperature 292K
|
Resolution 2.60 Å R-free 0.307 |
| 1AD5 SRC FAMILY KINASE HCK-AMP-PNP COMPLEX Deposited 1997-02-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
79–526（448 aa）
Fragment：SH3-SH2-KINASE-REGULATORY TAIL
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop and seeding；pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM AMP-PNP WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., vapor diffusion - hanging drop and seeding, temperature 292K
|
Resolution 2.60 Å R-free 0.307 |
| 1BU1 SRC FAMILY KINASE HCK SH3 DOMAIN Deposited 1998-09-09 | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
Chain A
81–137（57 aa）
Fragment：SH3
Chain B
81–137（57 aa）
Fragment：SH3
Chain C
81–137（57 aa）
Fragment：SH3
Chain D
81–137（57 aa）
Fragment：SH3
Chain E
81–137（57 aa）
Fragment：SH3
Chain F
81–137（57 aa）
Fragment：SH3
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.3；294 K；HANGING DROPS (2UL) OF 4.3MG/ML PROTEIN WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 3.7 M SODIUM FORMATE, 2% PEG 3000, 100 MM BICINE (PH 9.3). THE MIXED DROPS WERE STORED AT 21 DEGREES, vapor diffusion - hanging drop, temperature 294K
|
Resolution 2.60 Å R-free 0.297 |
| 1QCF CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR Deposited 1999-05-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：SH3-SH2-KINASE-HIGH AFFINITY TAIL
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；PEG 10000, DIMETHYL SULFOXIDE, N-(2-HYDROXYETHYL)PIPERAZINE-N-(2-
ETHANESULFONIC ACID), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.257 |
| 2C0I Src family kinase Hck with bound inhibitor A-420983 Deposited 2005-09-03 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-420983 [100 MM STOCK SOLUTION OF THE BIS-MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-420983 CONCENTRATION OF 1 MM. HCK/A-420983 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.30 Å R-free 0.274 |
| 2C0I Src family kinase Hck with bound inhibitor A-420983 Deposited 2005-09-03 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-420983 [100 MM STOCK SOLUTION OF THE BIS-MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-420983 CONCENTRATION OF 1 MM. HCK/A-420983 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.30 Å R-free 0.274 |
| 2C0O Src family kinase Hck with bound inhibitor A-770041 Deposited 2005-09-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-770041 [100 MM STOCK SOLUTION IN DMSO) TO GIVE A FINAL A-770041 CONCENTRATION OF 1 MM. HCK/A-770041 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1,5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.85 Å R-free 0.273 |
| 2C0O Src family kinase Hck with bound inhibitor A-770041 Deposited 2005-09-06 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-770041 [100 MM STOCK SOLUTION IN DMSO) TO GIVE A FINAL A-770041 CONCENTRATION OF 1 MM. HCK/A-770041 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1,5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.85 Å R-free 0.273 |
| 2C0T Src family kinase Hck with bound inhibitor A-641359 Deposited 2005-09-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；CRYSTALLIZATION CONDITIONS: HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-641359 [100 MM STOCK SOLUTION OF THE MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-641359 CONCENTRATION OF 1 MM. HCK/A-641359 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.15 Å R-free 0.253 |
| 2C0T Src family kinase Hck with bound inhibitor A-641359 Deposited 2005-09-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
80–525（446 aa）
Fragment：SH3-SH2-SH1, RESIDUES 80-525
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE × 1 CA CALCIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；CRYSTALLIZATION CONDITIONS: HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-641359 [100 MM STOCK SOLUTION OF THE MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-641359 CONCENTRATION OF 1 MM. HCK/A-641359 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.
|
Resolution 2.15 Å R-free 0.253 |
| 2HCK SRC FAMILY KINASE HCK-QUERCETIN COMPLEX Deposited 1997-02-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
79–526（448 aa）
Fragment：SH3-SH2-KINASE-REGULATORY TAIL
Chain B
79–526（448 aa）
Fragment：SH3-SH2-KINASE-REGULATORY TAIL
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 6.5；292 K；HANGING DROPS (1UL) OF 50MG/ML PROTEIN AND 10MM QUERCETIN WERE MIXED WITH EQUAL VOLUMES OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND STORED AT 19 DEGREES C., temperature 292K
|
Resolution 3.00 Å R-free 0.311 |
| 2HK5 Hck Kinase in Complex with Lck targetted Inhibitor PG-1009247 Deposited 2006-07-03 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
247–514（268 aa）
Fragment：Kinase Domian (Residues 246-513)
|
Not recorded | 1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；288 K；0.5-3.0M Ammonium Sulfate or Sodium Formate or 18 - 28% PEG 10K + 0.1M HEPES or Tris, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 288K
|
Resolution 2.00 Å R-free 0.250 |
| 2OI3 NMR Structure Analysis of the Hematopoetic Cell Kinase SH3 Domain complexed with an artificial high affinity ligand (PD1) Deposited 2007-01-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
60–140（81 aa）
Fragment：SH3 domain, residues 60-140
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.7；298 K；Ionic strength (raw mmCIF value) 20mM KPO4, 20mM NaCl；Pressure 1
NMR sample composition
1.3mM Hck-SH3 U-13C, U-15N: 1.3mM PD1, 20mM KPO4, 20mM NaCl, pH 6.7, 93% H2O, 7% D2O | 93% H2O/7% D2O
|
Resolution not provided |
| 2OJ2 NMR Structure Analysis of the Hematopoetic Cell Kinase SH3 Domain complexed with an artificial high affinity ligand (PD1) Deposited 2007-01-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
60–140（81 aa）
Fragment：SH3
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.7；298 K；Ionic strength (raw mmCIF value) 20mM KPO4, 20mM NaCl；Pressure 1
NMR sample composition
1.3mM Hck-SH3 U-13C, U-15N: 1.3mM PD1, 20mM KPO4, 20mM NaCl, pH=6.7 | 93% H2O/7% D2O
|
Resolution not provided |
| 3HCK NMR ensemble of the uncomplexed human HCK SH2 domain, 20 structures Deposited 1997-03-31 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
140–245（106 aa）
Fragment：SH2, RESIDUES 119 - 224 OF HUMAN HCK
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.4；301 K
|
Resolution not provided |
| 3NHN Crystal structure of the SRC-family kinase HCK SH3-SH2-linker regulatory region Deposited 2010-06-14 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
72–256（185 aa）
Fragment：UNP residues 72-256, Hck-SH3-SH2-Linker fragment
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；25% (v/v) polyethylene glycol 3,350, 0.15 M KSCN, 0.05 M NaCl, and 1:100 dilution of Hck-SH3-SH2-linker crystal seeds (grown in 25% v/v polyethylene glycol 3,350, 0.1 M Tris pH 8.5, 0.2 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.61 Å R-free 0.176 |
| 3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain Deposited 2011-03-29 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
79–138（60 aa）
|
Mutation：E90Y, A91S, I92P, H93F, H94S, E95W | EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.35 Å R-free 0.245 |
| 3RBB HIV-1 NEF protein in complex with engineered HCK SH3 domain Deposited 2011-03-29 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
79–138（60 aa）
|
Mutation：E90Y, A91S, I92P, H93F, H94S, E95W | EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, 8% ethylene glycol, 22% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.35 Å R-free 0.245 |
| 3REA HIV-1 Nef protein in complex with engineered Hck-SH3 domain Deposited 2011-04-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
79–138（60 aa）
|
Mutation：E90V, A91S, I92W, H93S, H94P, E95D | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K
|
Resolution 2.00 Å R-free 0.205 |
| 3REA HIV-1 Nef protein in complex with engineered Hck-SH3 domain Deposited 2011-04-04 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
79–138（60 aa）
|
Mutation：E90V, A91S, I92W, H93S, H94P, E95D | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Tris buffer, 5% ethylne glycol, 10% PEG 8000, 0.2 M MgCl2, 15 mM MnCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K
|
Resolution 2.00 Å R-free 0.205 |
| 3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain Deposited 2011-04-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
79–138（60 aa）
|
Mutation：E90V, A91S, I92W, H93S, H94P, E95D | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K
|
Resolution 3.45 Å R-free 0.243 |
| 3REB HIV-1 Nef protein in complex with engineered Hck-SH3 domain Deposited 2011-04-04 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
79–138（60 aa）
|
Mutation：E90V, A91S, I92W, H93S, H94P, E95D | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；285 K；100 mM Hepes, 0.05 M sodium citrate, 15% isopropanol, 30% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K
|
Resolution 3.45 Å R-free 0.243 |
| 3VRY Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；21% PEG 6000, 180mM calcium acetate, 18% glycerol, 100mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.48 Å R-free 0.281 |
| 3VRY Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；21% PEG 6000, 180mM calcium acetate, 18% glycerol, 100mM Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.48 Å R-free 0.281 |
| 3VRZ Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.22 Å R-free 0.267 |
| 3VRZ Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.22 Å R-free 0.267 |
| 3VS0 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.93 Å R-free 0.295 |
| 3VS0 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.93 Å R-free 0.295 |
| 3VS1 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.46 Å R-free 0.281 |
| 3VS1 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.46 Å R-free 0.281 |
| 3VS2 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.61 Å R-free 0.279 |
| 3VS2 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.61 Å R-free 0.279 |
| 3VS3 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.17 Å R-free 0.279 |
| 3VS3 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.17 Å R-free 0.279 |
| 3VS4 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.75 Å R-free 0.265 |
| 3VS4 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 CL CHLORIDE ION × 1 VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.75 Å R-free 0.265 |
| 3VS5 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.85 Å R-free 0.309 |
| 3VS5 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.85 Å R-free 0.309 |
| 3VS6 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 CL CHLORIDE ION × 1 VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.37 Å R-free 0.280 |
| 3VS6 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 CL CHLORIDE ION × 1 VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.37 Å R-free 0.280 |
| 3VS7 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.00 Å R-free 0.290 |
| 3VS7 Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Deposited 2012-04-21 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q528E, Q529E, Q530I Non-standard monomer：Yes (specific site not provided by mmCIF) | KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.00 Å R-free 0.290 |
| 4HCK HUMAN HCK SH3 DOMAIN, NMR, 25 STRUCTURES Deposited 1998-03-09 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
72–143（72 aa）
Fragment：SH3 DOMAIN
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.25；298 K
|
Resolution not provided |
| 4LUD Crystal Structure of HCK in complex with the fluorescent compound SKF86002 Deposited 2013-07-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q502E/Q503E/Q504I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 2 SK8 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.85 Å R-free 0.261 |
| 4LUD Crystal Structure of HCK in complex with the fluorescent compound SKF86002 Deposited 2013-07-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q502E/Q503E/Q504I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 SK8 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole × 1 GOL GLYCEROL × 2 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 2.85 Å R-free 0.261 |
| 4LUE Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002) Deposited 2013-07-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q502E/Q503E/Q504I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, soaked with 2mM inhibitor in DMSO., pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 3.04 Å R-free 0.256 |
| 4LUE Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002) Deposited 2013-07-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
81–526（446 aa）
Fragment：UNP residues 81-526
|
Mutation：Q502E/Q503E/Q504I Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 1 VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 IMD IMIDAZOLE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；288 K；0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, soaked with 2mM inhibitor in DMSO., pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K
|
Resolution 3.04 Å R-free 0.256 |
| 4ORZ HIV-1 Nef protein in complex with single domain antibody sdAb19 and an engineered Hck SH3 domain Deposited 2014-02-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
77–138（62 aa）
Fragment：SH3 domain, UNP residues 77-138
|
Mutation：E90Y, A91S, I92P, H93F, H94S, E95W | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；About 0.1 micro L of protein solution at 10 mg/ml concentration was mixed with 0.1 micro L of reservoir solution from a 70 L reservoir in 96-well Hampton 3553 crystallization plates. Initial crystals of NefSF2 sdAb19 SH3B6 could be obtained in 0.2 M potassium formate and 20% polyethylene glycol (PEG) 3350. Crystal conditions were optimized to 0.2 M potassium formate, 17.5% polyethylene glycol (PEG) 3350 and 0.35 M ammonium chloride grown by hanging-drop vapor diffusion in Linbro crystallization plates. , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.236 |
| 4U5W Crystal Structure of HIV-1 Nef-SF2 Core Domain in Complex with the Src Family Kinase Hck SH3-SH2 Tandem Regulatory Domains Deposited 2014-07-25 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain B
72–242（171 aa）
Fragment：SH3-SH2 domain, UNP residues 72-242
Chain D
72–242（171 aa）
Fragment：SH3-SH2 domain, UNP residues 72-242
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3 IOD IODIDE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277.15 K；0.09 M ADA, pH 6.5, 10.8% (v/v) 2-methyl-2,4-pentanediol, 100 mM NaI
|
Resolution 1.86 Å R-free 0.195 |
| 5H09 Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate Deposited 2016-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP RESIDUES 81-526
|
Mutation：Q523E, Q524E, Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | OOO ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350
|
Resolution 1.95 Å R-free 0.223 |
| 5H0B Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid Deposited 2016-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP RESIDUES 81-526
|
Mutation：Q523E, Q524E, Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | OOQ (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350
|
Resolution 1.65 Å R-free 0.205 |
| 5H0E Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide Deposited 2016-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP RESIDUES 81-526
|
Mutation：Q523E, Q524E, Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | OOS (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25M ammonium formate, 12-22% PEG 3350
|
Resolution 2.10 Å R-free 0.226 |
| 5H0G Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide Deposited 2016-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP RESIDUES 81-526
|
Mutation：Q523E, Q524E, Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | OOU (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350
|
Resolution 1.80 Å R-free 0.224 |
| 5H0H Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide Deposited 2016-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
Fragment：UNP RESIDUES 81-526
|
Mutation：Q523E, Q524E, Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | OOV (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.22-0.25 M ammonium formate, 12-22 % PEG 3350
|
Resolution 1.72 Å R-free 0.224 |
| 5HCK HUMAN HCK SH3 DOMAIN, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1998-03-09 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
72–143（72 aa）
Fragment：SH3 DOMAIN
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.25；298 K
|
Resolution not provided |
| 5NUH Crystal structure of SIVmac239 Nef bound to an engineered Hck SH3 domain Deposited 2017-04-30 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
78–90（13 aa）
Chain D
96–138（43 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；12% PEG 3350, 0.15 M tri-lithium-citrat, 1% 1.6 hexandiol
|
Resolution 2.78 Å R-free 0.229 |
| 5NUH Crystal structure of SIVmac239 Nef bound to an engineered Hck SH3 domain Deposited 2017-04-30 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
78–90（13 aa）
Chain C
96–138（43 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；12% PEG 3350, 0.15 M tri-lithium-citrat, 1% 1.6 hexandiol
|
Resolution 2.78 Å R-free 0.229 |
| 5ZJ6 Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine Deposited 2018-03-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
242–521（280 aa）
Chain B
242–521（280 aa）
|
Not recorded | VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；288 K；0.1 M Tris-HCl (pH 8.5)
25 % (v/v) PEG 10,000
|
Resolution 1.70 Å R-free 0.240 |
| 8F2P Nef SF2 dimerization mutant bound to Hck SH3 Deposited 2022-11-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
77–140（64 aa）
Fragment：Hck SH3 domain (UNP residues 77-140)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.1 M sodium chloride, 0.1 M sodium acetate, pH 4.6, 12% v/v MPD
|
Resolution 2.63 Å R-free 0.252 |
| 9BYJ Crystal Structure of Hck in complex with the Src-family kinase inhibitor A-419259 Deposited 2024-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
81–526（446 aa）
|
Mutation：Q523E,Q524E,Q525I Non-standard monomer：Yes (specific site not provided by mmCIF) | VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 EDO 1,2-ETHANEDIOL × 6 DMS DIMETHYL SULFOXIDE × 2 SCN THIOCYANATE ION × 15 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；10 mM Tris-HCl, pH 8.3, 75 mM NaCl, 5% glycerol, 2 mM TCEP, 0.1 M sodium thiocyanate, 10% w/v PEG 3350, 0.095 mM 7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 0.5 mM N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-isopropylpyrimidine-2,4-diamine,1 % DMSO
|
Resolution 1.80 Å R-free 0.219 |