7jqk

Crystal structure of the R64A mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4

Method: X-RAY DIFFRACTION D_max: 76.1 Å Quality: GOOD

▼

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

Kallikrein-4

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain E； UniProt 31–253	Non-standard monomer：Yes (specific site not provided by mmCIF)	Kunitz-type inihibitor × 1 （Q6VEQ7） 2PE NONAETHYLENE GLYCOL × 2 CD CADMIUM ION × 2 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.0M Ammonium Sulfate 2% PEG400, 10mM CdCl2 at pH 7.5	Resolution 1.33 Å R-free 0.153

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 7JQK	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2BDG Human Kallikrein 4 complex with nickel and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	NA SODIUM ION × 2 CL CHLORIDE ION × 1 NI NICKEL (II) ION × 2 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；20% PEG-MME 2000, 100 mM Tris, 10 mM nickel chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.225
2BDG Human Kallikrein 4 complex with nickel and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	CL CHLORIDE ION × 1 NI NICKEL (II) ION × 2 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；20% PEG-MME 2000, 100 mM Tris, 10 mM nickel chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.95 Å R-free 0.225
2BDH Human Kallikrein 4 complex with zinc and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	ZN ZINC ION × 1 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.6 M ammonium sulphate, 100 mM HEPES, 100 mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.292
2BDH Human Kallikrein 4 complex with zinc and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.6 M ammonium sulphate, 100 mM HEPES, 100 mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.292
2BDH Human Kallikrein 4 complex with zinc and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.6 M ammonium sulphate, 100 mM HEPES, 100 mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.292
2BDH Human Kallikrein 4 complex with zinc and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.6 M ammonium sulphate, 100 mM HEPES, 100 mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.292
2BDH Human Kallikrein 4 complex with zinc and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 27–45（19 aa） Fragment：Human Kallikrein 4 Chain B 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	ZN ZINC ION × 1 PBZ P-AMINO BENZAMIDINE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.6 M ammonium sulphate, 100 mM HEPES, 100 mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.292
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	CO COBALT (II) ION × 1 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain M 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	CO COBALT (II) ION × 1 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain N 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain O 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 16 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain P 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	CO COBALT (II) ION × 1 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
2BDI Human Kallikrein 4 complex with cobalt and p-aminobenzamidine Deposited 2005-10-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 27–45（19 aa） Fragment：Human Kallikrein 4	Not recorded	CO COBALT (II) ION × 1 PBZ P-AMINO BENZAMIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；1.6 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.00 Å R-free 0.296
4K1E Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR Deposited 2013-04-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 31–253（223 aa） Fragment：Related Peptidase 4, UNP residues 31-253	Not recorded	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 LI LITHIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000 , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.30 Å R-free 0.170
4K8Y Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1) Deposited 2013-04-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 31–253（223 aa） Fragment：Related Peptidase 4, UNP residues 31-253	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.8；293 K；0.2M Lithium Sulfate, 0.1M Sodium Acetate, 20%(w/v) PEG 8000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.00 Å R-free 0.170
4KEL Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N) Deposited 2013-04-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 31–253（223 aa） Fragment：Related Peptidase 4, UNP residues 31-253	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.15 Å R-free 0.163
4KGA Crystal structure of kallikrein-related peptidase 4 Deposited 2013-04-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–253（223 aa） Fragment：Related Peptidase 4, UNP residues 31-253	Not recorded	NI NICKEL (II) ION × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；10mM NiCl2, 100mM Tris, 20% PEG2000 , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.32 Å R-free 0.264
4KGA Crystal structure of kallikrein-related peptidase 4 Deposited 2013-04-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–253（223 aa） Fragment：Related Peptidase 4, UNP residues 31-253	Not recorded	NI NICKEL (II) ION × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；10mM NiCl2, 100mM Tris, 20% PEG2000 , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.32 Å R-free 0.264
6KBR Crystal structure of Human KLK4 and SPINK2 derived KLK4 inhibitor complex Deposited 2019-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 1–254（254 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Lithium chloride, polyethylene glycol 3350	Resolution 2.00 Å R-free 0.226
6NVB Crystal structure of the inhibitor-free form of the serine protease kallikrein-4 Deposited 2019-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–254（224 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.2M lithium sulfate, 0.1M sodium acetate, 22% PEG 8000 cryoprotectant = 1:1 glycerol : mother liquor	Resolution 1.64 Å R-free 0.180
6NVB Crystal structure of the inhibitor-free form of the serine protease kallikrein-4 Deposited 2019-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–254（224 aa）	Not recorded	GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.2M lithium sulfate, 0.1M sodium acetate, 22% PEG 8000 cryoprotectant = 1:1 glycerol : mother liquor	Resolution 1.64 Å R-free 0.180
6NVB Crystal structure of the inhibitor-free form of the serine protease kallikrein-4 Deposited 2019-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 31–254（224 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.2M lithium sulfate, 0.1M sodium acetate, 22% PEG 8000 cryoprotectant = 1:1 glycerol : mother liquor	Resolution 1.64 Å R-free 0.180
6NVB Crystal structure of the inhibitor-free form of the serine protease kallikrein-4 Deposited 2019-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 31–254（224 aa）	Not recorded	GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.2M lithium sulfate, 0.1M sodium acetate, 22% PEG 8000 cryoprotectant = 1:1 glycerol : mother liquor	Resolution 1.64 Å R-free 0.180
7JQN Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 Deposited 2020-08-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 31–253（223 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	2PE NONAETHYLENE GLYCOL × 3 CD CADMIUM ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.0 Ammonium Sulfate, 2%PEG400, 10mM CdCl2 pH 7.5	Resolution 1.50 Å R-free 0.161
7JQO Crystal structure of the R64D mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 Deposited 2020-08-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 31–253（223 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	2PE NONAETHYLENE GLYCOL × 3 CD CADMIUM ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.0M Ammounium Sulfate, 2% PEG400, 10mM CdCl2	Resolution 1.60 Å R-free 0.152

11 other PDB entries and 35 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	KLK4_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain E； PDBConstruct 1–223； UniProt 31–253

Kunitz-type inihibitor

Bauhinia bauhinioides

UniProt Q6VEQ7

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain I； UniProt 19–183	Mutation：R64A	Kallikrein-4 × 1 （Q9Y5K2） 2PE NONAETHYLENE GLYCOL × 2 CD CADMIUM ION × 2 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.0M Ammonium Sulfate 2% PEG400, 10mM CdCl2 at pH 7.5	Resolution 1.33 Å R-free 0.153

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 7JQK	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain J 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain K 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWF Crystal structure of complex of BBKI mutant, L55R with Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain L 19–181（163 aa） Fragment：residues 19-181	Mutation：L55R	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, 0.1M Sodium Citrate at pH 4.2	Resolution 1.94 Å R-free 0.223
6DWH Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain G 19–193（175 aa） Fragment：residues 19-193 Chain J 19–193（175 aa） Fragment：residues 19-193	Not recorded	NA SODIUM ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate 0.1M Sodium Citrate	Resolution 2.00 Å R-free 0.223
6DWH Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain H 19–193（175 aa） Fragment：residues 19-193 Chain I 19–193（175 aa） Fragment：residues 19-193	Not recorded	NA SODIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate 0.1M Sodium Citrate	Resolution 2.00 Å R-free 0.223
6DWH Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain K 19–193（175 aa） Fragment：residues 19-193 Chain L 19–193（175 aa） Fragment：residues 19-193	Not recorded	NA SODIUM ION × 4 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate 0.1M Sodium Citrate	Resolution 2.00 Å R-free 0.223
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AB 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AT 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AV 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BB 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 13 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BD 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 14 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BF 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 15 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BH 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 16 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BJ 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 17 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BL 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 18 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BN 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 19 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BP 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AD 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 20 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BR 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 21 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BT 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 22 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain BV 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 23 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CB 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 24 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CD 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 25 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CF 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 26 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CH 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 27 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CJ 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 28 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CL 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 29 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CN 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AF 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 30 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CP 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 31 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CR 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 32 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CT 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 33 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain CV 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 34 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DB 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 35 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DD 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 36 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DF 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 37 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DH 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 38 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DJ 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 39 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DL 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AH 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 40 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DN 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 41 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DP 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 42 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DR 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 43 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DT 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 44 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain DV 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AJ 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AL 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AN 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AP 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
6DWU Crystal structure of complex of BBKI and Bovine Trypsin Deposited 2018-06-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain AR 19–181（163 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；17.5% PEG3350	Resolution 3.96 Å R-free 0.281
7JOD Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-06	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–183（165 aa）	Not recorded	2PE NONAETHYLENE GLYCOL × 3 CD CADMIUM ION × 2 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.4M Ammonium Sulfate, 2%PEG400, 10mM CdCl2	Resolution 1.33 Å R-free 0.133
7JOE Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-06	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.60 Å R-free 0.226
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain J 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain L 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOS Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain N 19–183（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M NaCl	Resolution 2.10 Å R-free 0.212
7JOW Crystal structure of BbKI complexed with Human Kallikrein 4 Deposited 2020-08-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–181（163 aa）	Not recorded	CD CADMIUM ION × 1 2PE NONAETHYLENE GLYCOL × 1 URE UREA × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.4M Ammounium Sulfate, 2% PEG400 10mM CdCl2	Resolution 1.91 Å R-free 0.207
7JQN Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 Deposited 2020-08-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–183（165 aa）	Mutation：R64M	2PE NONAETHYLENE GLYCOL × 3 CD CADMIUM ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.0 Ammonium Sulfate, 2%PEG400, 10mM CdCl2 pH 7.5	Resolution 1.50 Å R-free 0.161
7JQO Crystal structure of the R64D mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 Deposited 2020-08-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–183（165 aa）	Mutation：R64D	2PE NONAETHYLENE GLYCOL × 3 CD CADMIUM ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.0M Ammounium Sulfate, 2% PEG400, 10mM CdCl2	Resolution 1.60 Å R-free 0.152
7JQV Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 Deposited 2020-08-11	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–183（165 aa）	Mutation：R64F	2PE NONAETHYLENE GLYCOL × 3 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.0M Ammonium Sulfate, 2% PEG400, 10mM CdCl2	Resolution 2.10 Å R-free 0.197
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 2 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain J 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain K 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 4 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR1 Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain L 19–181（163 aa）	Mutation：R64F	SO4 SULFATE ION × 4 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.2；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 2.05 Å R-free 0.220
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain J 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain K 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JR2 Crystal structure of the R64M mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin Deposited 2020-08-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain L 19–181（163 aa）	Mutation：R64M	SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M Ammonium Sulfate, pH 4.2	Resolution 1.85 Å R-free 0.221
7JRX Crystal structure of the R64F mutant of Bauhinia Bauhinioides complexed with Bovine Chymotrypsin Deposited 2020-08-13	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain I 19–183（165 aa）	Mutation：R64F	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M Ammonium Acetate at pH 6.5	Resolution 1.77 Å R-free 0.208
7JRX Crystal structure of the R64F mutant of Bauhinia Bauhinioides complexed with Bovine Chymotrypsin Deposited 2020-08-13	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain i 19–183（165 aa）	Mutation：R64F	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG3350, 0.2M Ammonium Acetate at pH 6.5	Resolution 1.77 Å R-free 0.208

13 other PDB entries and 80 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q6VEQ7_BAUBA
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain I； PDBConstruct 1–165； UniProt 19–183

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

▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id	7jqk
Deposition date deposition_date	2020-08-11
Structure title title	Crystal structure of the R64A mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4
Keywords keywords	Human Kallikrein 4, Bauhinia Bauhiniordes Kallikrein Inhibitor, STRUCTURAL PROTEIN, HYDROLASE-INHIBITOR complex; STRUCTURAL PROTEIN, HYDROLASE/INHIBITOR
Experimental Method method	X-RAY DIFFRACTION

▼

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

Radius of gyration Rg (Guinier) rg_guinier	23.03 Å
Radius of gyration Rg (electron density) rg_electron	21.98 Å
Forward intensity I(0) i0	31715200.00
Molecular weight molecular_weight	42419.0 kDa
Excluded volume excluded_volume	52662 Å³
Envelope volume envelope_volume	62617 Å³
Hydration-shell volume shell_volume	23949 Å³
Envelope diameter envelope_diameter	78.2 Å
Shell Rg shell_rg	28.61 Å
Envelope Rg envelope_rg	22.27 Å
Shape Rg shape_rg	21.97 Å
Total Rg total_rg	22.80 Å
Total atoms total_atoms	2963
Residues n_residues	383
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

▼

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

Maximum dimension Dmax dmax	76.1 Å
Rg (real space) rg_real	23.04 Å
Rg uncertainty (real space) rg_real_error	0.46 Å
I(0) (real space) i0_real	3.1720e+07
I(0) uncertainty (real space) i0_real_error	4.1890e+05
Rg (reciprocal space) rg_reciprocal	23.04 Å
I(0) (reciprocal space) i0_reciprocal	31720000.0000
Solution quality estimate total_estimate	0.8814
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	25.8 Å
Skewness Skewness skewness	0.405
Kurtosis Kurtosis kurtosis	-0.255
Angular range angular_range	— – 0.3450 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	10170000.0000
Real-space data points n_real_points	66
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.825; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.985

▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Description description	Kallikrein-4
Molecular weight formula_weight	23942.0 kDa
EC 编号 ec_number	3.4.21.-
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	E
Atom count atom_count	3729

IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLYDPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVGVPGVYTNLCKFTEWIEKTVQA

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 polymer

Description description	Kunitz-type inihibitor
Molecular weight formula_weight	17997.4 kDa
Mutation mutation	R64A
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	I

SSVVVDTNGQPVSNGADAYYLVPVSHGHAGLALAKIGNEAEPRAVVLDPHHRPGLPVRFESPLAINIIKESYFLNIKFGPSSSDSGVWDVIQQDPIGLAVKVTDTKSLLGPFKVEKEGEGYKIVYYPERGQTGLDIGLVHRNDKYYLAVKDGEPCVFKIRKATDE

来源 Source

来源生物 organism	Bauhinia bauhinioides
NCBI Class编号 ncbi_taxonomy_id	166014
宿主生物 host_organism	Escherichia coli

Entity 3 Entity 3 non-polymer

Description description	NONAETHYLENE GLYCOL
Molecular weight formula_weight	414.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	CADMIUM ION
Molecular weight formula_weight	112.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 5 Entity 5 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	644

▼

7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d7jqke_
Class class	b — All beta proteins
Fold Fold fold	b.47 — Trypsin-like serine proteases
Superfamily Superfamily superfamily	b.47.1 — Trypsin-like serine proteases
Family Family family	b.47.1.0 — automated matches

▶

8. Citations (1)

▶

Unit-cell length a length_a	104.036 Å
Unit-cell length b length_b	104.036 Å
Unit-cell length c length_c	86.801 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 31 2 1
Space-group number int_tables_number	152
Crystal system crystal_system	—

Resolution resolution	1.330 Å
Low-resolution limit resolution_low	90.100 Å
R factor r_factor	0.1199
R_work r_work	0.1189
R_free r_free	0.1533

fit	/app/data/saxs_computation/jq/7jqk/7jqk.fit
pddf	/app/data/pr_computation/jq/7jqk/7jqk.pr.out
profile	/app/data/saxs_computation/jq/7jqk/7jqk.dat

Crystal structure of the R64A mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4

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

Kallikrein-4

State in the Current Structure

Other States of the Same Protein in the Database

Kunitz-type inihibitor

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 water

7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)