1fbz

Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity

Method: X-RAY DIFFRACTION D_max: 87.3 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK

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 123–226	Fragment：SH2 DOMAIN	CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 2.40 Å R-free 0.360
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 123–226	Fragment：SH2 DOMAIN	CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 2.40 Å R-free 0.360

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 1FBZ	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BHF P56LCK SH2 DOMAIN INHIBITOR COMPLEX Deposited 1998-06-08	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 118–225（108 aa） Fragment：SH2 DOMAIN	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1BHH FREE P56LCK SH2 DOMAIN Deposited 1998-06-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 118–225（108 aa） Fragment：SH2 DOMAIN Chain B 123–225（103 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å
1CWD HUMAN P56LCK TYROSINE KINASE COMPLEXED WITH PHOSPHOPEPTIDE Deposited 1995-09-06	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain L 52–221（170 aa） Fragment：PHOSPHOTYROSINE RECOGNITION DOMAIN SH2	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.25 Å
1CWE HUMAN P56LCK TYROSINE KINASE COMPLEXED WITH PHOSPHOPEPTIDE Deposited 1995-09-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 126–221（96 aa） Fragment：PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 Chain C 126–221（96 aa） Fragment：PHOSPHOTYROSINE RECOGNITION DOMAIN SH2	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.30 Å
1H92 SH3 domain of human Lck tyrosine kinase Deposited 2001-02-22	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 57–119（63 aa） Fragment：SH3 DOMAIN RESIDUES 57-119	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.4；298 K；Ionic strength (raw mmCIF value) 150；Pressure 1	Resolution not provided
1IJR Crystal structure of LCK SH2 complexed with nonpeptide phosphotyrosine mimetic Deposited 2001-04-27	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 123–226（104 aa） Fragment：SH2 DOMAIN	Not recorded	CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å R-free 0.280
1KIK SH3 Domain of Lymphocyte Specific Kinase (LCK) Deposited 2001-12-03	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 63–119（57 aa） Fragment：SH3 DOMAIN (RESIDUES 64-120)	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 20；Pressure 1 NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 20；Pressure 1 NMR sample composition 1,6mM Lck unique and SH3 domains, U-15N,13C; 20 mM sodium acetate \| 90% H2O/10% D2O NMR sample composition 1mM Lck unique and SH3 domains, U-15N; 20 mM sodium acetate \| 90% H2O/10% D2O	Resolution not provided
1LCJ SH2 (SRC HOMOLOGY-2) DOMAIN OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 11 RESIDUE PHOSPHOTYROSYL PEPTIDE EPQPYEEIPIYL Deposited 1994-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 118–225（108 aa）	Mutation：INS(MET 118)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1LCK SH3-SH2 DOMAIN FRAGMENT OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 10 RESIDUE SYNTHETIC PHOSPHOTYROSYL PEPTIDE TEGQPYQPQPA Deposited 1994-12-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 52–225（174 aa） Chain B 501–508（8 aa）	Mutation：INS(MET 52) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1LKK HUMAN P56-LCK TYROSINE KINASE SH2 DOMAIN IN COMPLEX WITH THE PHOSPHOTYROSYL PEPTIDE AC-PTYR-GLU-GLU-ILE (PYEEI PEPTIDE) Deposited 1995-11-10	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 122–226（105 aa） Fragment：SH2 DOMAIN	Not recorded	ACE ACETYL GROUP × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.00 Å
1LKL HUMAN P56-LCK TYROSINE KINASE SH2 DOMAIN IN COMPLEX WITH THE PHOSPHOTYROSYL PEPTIDE AC-PTYR-GLU-GLU-GLY (PYEEG PEPTIDE) Deposited 1995-11-10	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 122–225（104 aa） Fragment：SH2	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1Q68 Solution structure of T-cell surface glycoprotein CD4 and Proto-oncogene tyrosine-protein kinase LCK fragments Deposited 2003-08-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 6–34（29 aa） Fragment：residues 6-34	Mutation：M14L	ZN ZINC ION × 1	SOLUTION NMR NMR measurement conditions pH 5.1；298 K；Pressure ambient NMR sample composition 0.5 mM CD4-Lck-Zn2+, U-15N,13C; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 95% H2O/5% D2O NMR sample composition 0.5 mM CD4-Lck-Zn2+, U-15N; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 95% H2O/5% D2O NMR sample composition 0.5 mM CD4-Lck-Zn2+; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 100% D2O NMR sample composition 1.0 mM CD4-Lck-Cd2+; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 100% D2O	Resolution not provided
1Q69 Solution structure of T-cell surface glycoprotein CD8 alpha chain and Proto-oncogene tyrosine-protein kinase LCK fragments Deposited 2003-08-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 6–34（29 aa） Fragment：Human Lck	Mutation：M14L	ZN ZINC ION × 1	SOLUTION NMR NMR measurement conditions pH 5.1；298 K；Pressure ambient NMR sample composition 0.5 mM CD8a-Lck-Zn2+, U-15N,13C; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 95% H2O/5% D2O NMR sample composition 0.5 mM CD8a-Lck-Zn2+, U-15N; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 95% H2O/5% D2O NMR sample composition 0.5 mM CD8a-Lck-Zn2+; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 100% D2O NMR sample composition 1.0 mM CD8a-Lck-Cd2+; 20 mM acetate, 20 mM NaCl, 0.15% beta-mercaptoethanol \| 100% D2O	Resolution not provided
1QPC STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS Deposited 1999-05-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 231–509（279 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 3 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；AMMONUIM SULPHATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.60 Å R-free 0.230
1QPD STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS Deposited 1999-05-24	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 230–508（279 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；AMMONIUM SULPHATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.237
1QPE STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS Deposited 1999-05-24	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 230–508（279 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 3 PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；AMMONIUM SULPHATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.254
1QPJ CRYSTAL STRUCTURE OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH STAUROSPORINE. Deposited 1999-05-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 230–508（279 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS PH 8.5 0.25 M LI2SO4 20% POLYETHYLENE GLYCOL 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.20 Å R-free 0.267
1X27 Crystal Structure of Lck SH2-SH3 with SH2 binding site of p130Cas Deposited 2005-04-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric	Chain A 63–225（163 aa） Fragment：SH2-SH3 domain Chain B 63–225（163 aa） Fragment：SH2-SH3 domain Chain C 63–225（163 aa） Fragment：SH2-SH3 domain Chain D 63–225（163 aa） Fragment：SH2-SH3 domain Chain E 63–225（163 aa） Fragment：SH2-SH3 domain Chain F 63–225（163 aa） Fragment：SH2-SH3 domain	Not recorded	NA SODIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；N-tris[hydroxymethyl]methyl-3-aminopropane-sulfonic acid, di_potasium hydrogen phosphate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.70 Å R-free 0.317
2IIM SH3 Domain of Human Lck Deposited 2006-09-28	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 58–118（61 aa）	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 2 PG4 TETRAETHYLENE GLYCOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1 uL of protein solution (protein concentration 15 mg/mL, 20 mM Tris-HCl (pH 7.5) buffer) and 1 uL reservoir solution containing 28% PEG 400, 0.1 M HEPES buffer (pH 7.5) and 0.2 M. no addtional cryoprotectant was needed, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.00 Å R-free 0.153
2IIM SH3 Domain of Human Lck Deposited 2006-09-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 58–118（61 aa）	Not recorded	ZN ZINC ION × 1 CA CALCIUM ION × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1 uL of protein solution (protein concentration 15 mg/mL, 20 mM Tris-HCl (pH 7.5) buffer) and 1 uL reservoir solution containing 28% PEG 400, 0.1 M HEPES buffer (pH 7.5) and 0.2 M. no addtional cryoprotectant was needed, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.00 Å R-free 0.153
2OF2 crystal structure of furanopyrimidine 8 bound to lck Deposited 2007-01-02	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 230–500（271 aa） Fragment：lck kinase domain, residues 230-500	Not recorded	547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.261
2OF4 crystal structure of furanopyrimidine 1 bound to lck Deposited 2007-01-02	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 230–500（271 aa） Fragment：lck kinase domain, residues 230-500	Not recorded	979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.70 Å R-free 0.296
2OFU x-ray crystal structure of 2-aminopyrimidine carbamate 43 bound to Lck Deposited 2007-01-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 228–500（273 aa） Fragment：Lck kinase domain, residues 229-501	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2 M Li2SO4, 25-25% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.291
2OFV crystal structure of aminoquinazoline 1 bound to Lck Deposited 2007-01-04	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 226–502（277 aa） Fragment：Lck kinase domain, residues 231-497 Chain B 226–502（277 aa） Fragment：Lck kinase domain, residues 231-497	Not recorded	242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.3 M MgAcetate, 5-12.5% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.301
2OG8 crystal structure of aminoquinazoline 36 bound to Lck Deposited 2007-01-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 236–498（263 aa） Fragment：Lck kinase domain, residues 236-498	Not recorded	1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；1.0 M LiCl, 10-22.5% PEG4000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.30 Å R-free 0.300
2OG8 crystal structure of aminoquinazoline 36 bound to Lck Deposited 2007-01-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 236–498（263 aa） Fragment：Lck kinase domain, residues 236-498	Not recorded	1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；1.0 M LiCl, 10-22.5% PEG4000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.30 Å R-free 0.300
2PL0 LCK bound to imatinib Deposited 2007-04-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–509（285 aa） Fragment：protein kinase	Not recorded	STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；1.5 M ammonium sulfate, 100 mM HEPES pH 7.5, 1% PEG-3350, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.80 Å R-free 0.261
2ZM1 Crystal structure of imidazo pyrazin 1 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2008-04-10	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 225–509（285 aa） Fragment：UNP residues 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KSF N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M Sodium Cacodylate, 30% PEG8000, 5.2% MPD, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.10 Å R-free 0.232
2ZM4 Crystal structure of imidazo quinoxaline 1 bound to the kinase domain of human LCK, activated form (auto-phosphorylated on TYR394) Deposited 2008-04-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–509（285 aa） Fragment：UNP residues 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KSM N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M Sodium Cacodylate, 30% PEG8000, 5.2% MPD, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.70 Å R-free 0.274
2ZYB Crystal structure of phenylimidazo pyrazin 2 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-01-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–509（285 aa） Fragment：UNP residues 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 KSL N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M Sodium cacodylate, 30% PEG8000, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.55 Å R-free 0.291
3AC1 Crystal structure of pyrazin derivative bound to the kinase domain of Human LCK, (Auto-phosphorylated on TYR394) Deposited 2009-12-28	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 KZI 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG8000, 0.2% MPD., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.99 Å R-free 0.221
3AC2 Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-12-28	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 KSE 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, MPD 5.2%, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.10 Å R-free 0.225
3AC3 Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-12-28	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 KSH 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 5.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.55 Å R-free 0.274
3AC4 Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-12-28	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KZL 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.70 Å R-free 0.283
3AC5 Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-12-28	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KZM 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.50 Å R-free 0.268
3AC8 Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2009-12-29	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 KSK 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.30 Å R-free 0.318
3ACJ Crystal structure of imidazo pyrimidine derivative bound to the kinase domain of human LCK, (Auto-phosphorylated on TYR394) Deposited 2010-01-05	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KSS 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.20 Å R-free 0.247
3ACK Crystal structure of Pyrrolo pyrazine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2010-01-05	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 225–509（285 aa） Fragment：UNP RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KSR 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.60 Å R-free 0.265
3AD4 Crystal Structure of Methoxy Benzofuran Derivative bound to the Kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2010-01-14	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 225–509（285 aa） Fragment：RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 KBM (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.20 Å R-free 0.256
3AD5 Crystal structure of Triazolone derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2010-01-14	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 225–509（285 aa） Fragment：RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 5PB 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-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；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.218
3AD6 Crystal structure of Pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) Deposited 2010-01-14	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 225–509（285 aa） Fragment：RESIDUES 225-509	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 KSC 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.15 Å R-free 0.270
3B2W Crystal structure of pyrimidine amide 11 bound to Lck Deposited 2007-10-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 226–502（277 aa） Fragment：Lck kinase domain: Residues 226-502	Not recorded	9NH N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；1.0 M LiCl, 20% PEG 6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.30 Å R-free 0.308
3BYM X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck Deposited 2008-01-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 230–501（272 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 AM0 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.274
3BYO X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck Deposited 2008-01-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 231–501（271 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 AM9 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.259
3BYS co-crystal structure of Lck and aminopyrimidine amide 10b Deposited 2008-01-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–501（277 aa） Fragment：kinase domain	Not recorded	AM5 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2 M Sodium Citrate, 20%(v/v) Isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.20 Å R-free 0.284
3BYU co-crystal structure of Lck and aminopyrimidine reverse amide 23 Deposited 2008-01-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–501（277 aa） Fragment：kinase domain	Not recorded	AM6 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2 M Sodium Citrate, 20% (v/v) Isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.30 Å R-free 0.278
3KMM Structure of human LCK kinase with a small molecule inhibitor Deposited 2009-11-10	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 229–509（281 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN (RESIDUES 229-509)	Mutation：Y505F Non-standard monomer：Yes (specific site not provided by mmCIF)	LHL 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；1.8-2.5M AMMONIUM SULFATE, 0.1M BISTRIS, PH6.5,VAPOR DIFFUSION, SITTING DROP, 277 DEG K, PROTEIN STOCK AT 1.5 MG/ML	Resolution 2.80 Å R-free 0.223
3KXZ The complex crystal structure of LCK with a probe molecule w259 Deposited 2009-12-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–509（285 aa） Fragment：LCK Ligand Binding Domain, Kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CA CALCIUM ION × 1 925 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20% PEG 3350, 0.2M Lithium Sulfate, 0.1M bis-tris pH 6.5 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.37 Å R-free 0.261
3LCK THE KINASE DOMAIN OF HUMAN LYMPHOCYTE KINASE (LCK), ACTIVATED FORM (AUTO-PHOSPHORYLATED ON TYR394) Deposited 1997-04-08	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 230–500（271 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；PROTEIN WAS CRYSTALLIZED IN HANGING DROPS WITH 1.6 M AMMONIUM SULFATE AND 0.1 M BISTRIS-HCL (PH 6.5 @ RT) AS A WELL SOLUTION., vapor diffusion - hanging drop	Resolution 1.70 Å R-free 0.199
3MPM LCK complexed with a pyrazolopyrimidine Deposited 2010-04-27	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 237–501（265 aa） Fragment：UNP RESIDUES 237-501	Mutation：D364N	5LK 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；9.5 % PEG 8000, 0.1 M HEPES PH 7.0, 7% ETHYLENEGLYCOL, VAPOR DIFFUSION, temperature 277K	Resolution 1.95 Å R-free 0.213
4C3F Structure of Lck in complex with a compound discovered by Virtual Fragment Linking Deposited 2013-08-23	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 237–501（265 aa） Fragment：KINASE DOMAIN, RESIDUES 237-501	Mutation：YES	7KW N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions 277 K；16 % PEG 8000, 0.1 M NA CACODYLATE PH 6.5, 0.2 M MG ACETATE, 4 C	Resolution 1.72 Å R-free 0.220
4D8K Crystal structure of a SH3-SH2 domains of a lymphocyte-specific protein tyrosine kinase (LCK) from Homo sapiens at 2.36 A resolution Deposited 2012-01-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 53–226（174 aa） Fragment：UNP residues 53-226	Not recorded	SO4 SULFATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；1.5M lithium sulfate, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 2.36 Å R-free 0.251
5MTM Monobody Mb(Lck_3) bound to Lck-SH2 domain Deposited 2017-01-10	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 118–231（114 aa）	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1M MES pH6.5, 15 % PEG 20000	Resolution 2.40 Å R-free 0.257
5MTN Monobody Mb(Lck_1) bound to Lck-Sh2 Deposited 2017-01-10	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 118–231（114 aa）	Not recorded	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0,2M Lithium sulfate / 0.1M TRIS pH8.5 / 10% PEG8K + 10%PEG1K	Resolution 2.85 Å R-free 0.265
6PDJ Tyrosine-protein kinase LCK bound to Compound 11 Deposited 2019-06-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 225–509（285 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ODJ N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 1 SO4 SULFATE ION × 2 NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 10.5；291 K；1.5 M ammonium sulfate, 120 mM lithium chloride, 10 mM nickel(II) chloride, 100 mM CAPS pH 10.5	Resolution 1.81 Å R-free 0.217
8X2P The Crystal Structure of LCK from Biortus. Deposited 2023-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 119–226（108 aa）	Not recorded	CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；(PEGsII-A10) 0.1M MgCl2, 0.1M MES pH6.5, 30% PEG 400	Resolution 1.40 Å R-free 0.202
8X2P The Crystal Structure of LCK from Biortus. Deposited 2023-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 119–226（108 aa）	Not recorded	EDO 1,2-ETHANEDIOL × 1 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；(PEGsII-A10) 0.1M MgCl2, 0.1M MES pH6.5, 30% PEG 400	Resolution 1.40 Å R-free 0.202

54 other PDB entries and 57 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	LCK_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–104； UniProt 123–226 Author chain B； PDBConstruct 1–104； UniProt 123–226

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

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1fbz
Deposition date deposition_date	2000-07-17
Structure title title	Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity
Keywords keywords	SH2 DOMAIN, NONPEPTIDE INHIBITOR, TRANSFERASE; TRANSFERASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	26.67 Å
Radius of gyration Rg (electron density) rg_electron	26.14 Å
Forward intensity I(0) i0	11227900.00
Molecular weight molecular_weight	24960.0 kDa
Excluded volume excluded_volume	30813 Å³
Envelope volume envelope_volume	40217 Å³
Hydration-shell volume shell_volume	13295 Å³
Envelope diameter envelope_diameter	92.5 Å
Shell Rg shell_rg	32.17 Å
Envelope Rg envelope_rg	25.23 Å
Shape Rg shape_rg	26.13 Å
Total Rg total_rg	26.85 Å
Total atoms total_atoms	2166
Residues n_residues	208
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	87.3 Å
Rg (real space) rg_real	26.93 Å
Rg uncertainty (real space) rg_real_error	0.86 Å
I(0) (real space) i0_real	1.1230e+07
I(0) uncertainty (real space) i0_real_error	1.6940e+05
Rg (reciprocal space) rg_reciprocal	26.86 Å
I(0) (reciprocal space) i0_reciprocal	11230000.0000
Solution quality estimate total_estimate	0.6508
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	19.2 Å
Skewness Skewness skewness	0.290
Kurtosis Kurtosis kurtosis	-1.013
Angular range angular_range	— – 0.2950 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1879000.0000
Real-space data points n_real_points	60
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.167; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.207; Smooth: 0.751

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK
Molecular weight formula_weight	11888.3 kDa
EC 编号 ec_number	2.7.1.112
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	2286

EPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFCLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	;{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID ;
Molecular weight formula_weight	665.6 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	40

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1fbza_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.93 — SH2-like
Superfamily Superfamily superfamily	d.93.1 — SH2 domain
Family Family family	d.93.1.1 — SH2 domain

Domain ID domain_id	d1fbzb_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.93 — SH2-like
Superfamily Superfamily superfamily	d.93.1 — SH2 domain
Family Family family	d.93.1.1 — SH2 domain

CATH v4.4 (2 domains)

Domain ID domain_id	1fbzA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	505 — SHC Adaptor Protein
Homologous superfamily homologous superfamily	10 — SH2 domain

Domain ID domain_id	1fbzB00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	505 — SHC Adaptor Protein
Homologous superfamily homologous superfamily	10 — SH2 domain

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8. Citations (1)

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Unit-cell length a length_a	44.870 Å
Unit-cell length b length_b	56.260 Å
Unit-cell length c length_c	102.770 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.400 Å
Low-resolution limit resolution_low	15.000 Å
R factor r_factor	0.2300
R_work r_work	0.2300
R_free r_free	0.3600

fit	/app/data/saxs_computation/fb/1fbz/1fbz.fit
pddf	/app/data/pr_computation/fb/1fbz/1fbz.pr.out
profile	/app/data/saxs_computation/fb/1fbz/1fbz.dat