3sic

MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR)

Method: X-RAY DIFFRACTION D_max: 79.1 Å Quality: REASONABLE

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

;SUBTILISIN BPN' ;

Bacillus amyloliquefaciens

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 × 4 PDB declaration: tetrameric（4） Consistent with protein copy count	Chain E； UniProt 108–382	Not recorded	STREPTOMYCES SUBTILISIN INHIBITOR (SSI) × 2 （P01006） CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 1.80 Å

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 3SIC	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1A2Q SUBTILISIN BPN' MUTANT 7186 Deposited 1998-01-08	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：T22C, S87C, G169A, N218S Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2 ACN ACETONE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 50 MM MES PH 6.5, 25 MM CACL2 AGAINST 55% ACETONE., vapor diffusion	Resolution 1.80 Å
1AK9 SUBTILISIN MUTANT 8321 Deposited 1997-05-30	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：T22C, M50F, S87C, G169A, Y217K, N218S	CA CALCIUM ION × 2 NA SODIUM ION × 1 IPA ISOPROPYL ALCOHOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 50 MM GLYCINE PH 9.0 (1 MM EDTA, 25 MM CACL2 OF 50 MM KCL) AGAINST 2-PROPANOL OR ACETONE., vapor diffusion	Resolution 1.80 Å
1AQN SUBTILISIN MUTANT 8324 Deposited 1997-07-31	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：T22C, M50F, S87C, G169A, Q206C, Y217K, N218S	CA CALCIUM ION × 2 UNX UNKNOWN LIGAND × 2 IPA ISOPROPYL ALCOHOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.7；CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 100 MM TRIS-HCL PH 8.7, 40 MM CACL2 AGAINST 20% 2-PROPANOL., vapor diffusion	Resolution 1.80 Å
1AU9 SUBTILISIN BPN' MUTANT 8324 IN CITRATE Deposited 1997-09-12	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：T22C, M50F, S87C, G169A, Q206C, Y217K, N218S	CA CALCIUM ION × 2 UNX UNKNOWN LIGAND × 2 IPA ISOPROPYL ALCOHOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；CRYSTAL WERE GROWN BY VAPOR DIFFUSION OF 10 MG/ML PROTEIN IN 50 MM GLYCINE PH 9.0, 10 MM CITRATE AGAINST 10% 2-PROPANOL., vapor diffusion	Resolution 1.80 Å
1DUI Subtilisin BPN' from Bacillus amyloliquefaciens, crystal growth mutant Deposited 2000-01-17	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 108–382（275 aa） Fragment：ENZYME	Mutation：Q2K, S3C, P5S, K43N, M50F, A73L, Q206C, Y217K, N218S, D259N, DELETION (75-83)	NA SODIUM ION × 1 DFP DIISOPROPYL PHOSPHONATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；297 K；22% PEG4000, 100mM NaAc, 100 mM AmSO4, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 297K	Resolution 2.00 Å R-free 0.283
1GNS SUBTILISIN BPN' Deposited 2001-10-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 111–181（71 aa） Fragment：RESIDUES 111-181,191-382 Chain A 191–382（192 aa） Fragment：RESIDUES 111-181,191-382	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	ACN ACETONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；55% ACETONE, 0.05M GLYCINE PH 9.0	Resolution 1.80 Å
1GNV CALCIUM INDEPENDENT SUBTILISIN BPN' MUTANT Deposited 2001-10-10	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 102–175（74 aa） Chain A 185–376（192 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；23% PEG 4K, O.2M AMMONIUM SULFATE, pH 7.50	Resolution 1.90 Å
1LW6 Crystal Structure of the Complex of Subtilisin BPN' with Chymotrypsin Inhibitor 2 at 1.5 Angstrom Resolution Deposited 2002-05-30	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, ammonium sulfate, sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.50 Å R-free 0.188
1S01 LARGE INCREASES IN GENERAL STABILITY FOR SUBTILISIN BPN(PRIME) THROUGH INCREMENTAL CHANGES IN THE FREE ENERGY OF UNFOLDING Deposited 1989-08-21	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 IPA ISOPROPYL ALCOHOL × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.70 Å
1S02 EFFECTS OF ENGINEERED SALT BRIDGES ON THE STABILITY OF SUBTILISIN BPN' Deposited 1991-02-20	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å
1SBH SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) MUTANT (M50F, N76D, G169A, Q206C, N218S, K256Y) Deposited 1995-09-01	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50F, N76D, G169A, Q206C, N218S, K256Y Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å R-free 0.192
1SBI SUBTILISIN BPN' 8397 (E.C. 3.4.21.14) MUTANT (M50F, N76D, G169A, Q206C, N218S) Deposited 1995-09-01	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50F, N76D, G169A, Q206C, N218S Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å R-free 0.163
1SBN REFINED CRYSTAL STRUCTURES OF SUBTILISIN NOVO IN COMPLEX WITH WILD-TYPE AND TWO MUTANT EGLINS. COMPARISON WITH OTHER SERINE PROTEINASE INHIBITOR COMPLEXES Deposited 1991-12-20	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å
1SBT ATOMIC COORDINATES FOR SUBTILISIN BPN (OR NOVO) Deposited 1972-08-11	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1SIB REFINED CRYSTAL STRUCTURES OF SUBTILISIN NOVO IN COMPLEX WITH WILD-TYPE AND TWO MUTANT EGLINS. COMPARISON WITH OTHER SERINE PROTEINASE INHIBITOR COMPLEXES Deposited 1993-08-02	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.40 Å
1SPB SUBTILISIN BPN' PROSEGMENT (77 RESIDUES) COMPLEXED WITH A MUTANT SUBTILISIN BPN' (266 RESIDUES). CRYSTAL PH 4.6. CRYSTALLIZATION TEMPERATURE 20 C DIFFRACTION TEMPERATURE-160 C Deposited 1995-06-21	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 P 37–107（71 aa） Chain S 108–382（275 aa）	Mutation：D32N, K43N, M50F, A73L, DEL(75-83), Q206V, Y217K, N218S, S221A	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.6；pH 4.6	Resolution 2.00 Å
1ST2 THE THREE-DIMENSIONAL STRUCTURE OF BACILLUS AMYLOLIQUEFACIENS SUBTILISIN AT 1.8 ANGSTROMS AND AN ANALYSIS OF THE STRUCTURAL CONSEQUENCES OF PEROXIDE INACTIVATION Deposited 1990-03-21	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1SUA SUBTILISIN BPN' Deposited 1997-01-14	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 108–382（275 aa）	Mutation：DEL(75-83), K43N, M50F, G73A, Q206V, Y217K, N218S, S221A, Q271E	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；1.25M LI2SO4 0.1M HEPES/HCL PH7.5	Resolution 2.10 Å
1SUB CALCIUM-INDEPENDENT SUBTILISIN BY DESIGN Deposited 1992-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：N218S, SER221CSD Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 K POTASSIUM ION × 1 ACN ACETONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1SUC CALCIUM-INDEPENDENT SUBTILISIN BY DESIGN Deposited 1992-06-10	Different mutation/modification Different oligomeric state Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50P,Y217K, N218S,SER221CSD Non-standard monomer：Yes (specific site not provided by mmCIF)	K POTASSIUM ION × 1 ACN ACETONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1SUD CALCIUM-INDEPENDENT SUBTILISIN BY DESIGN Deposited 1992-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50P,Y217K, N218S,SER221CSD Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2 K POTASSIUM ION × 1 ACN ACETONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å
1SUE SUBTILISIN BPN' FROM BACILLUS AMYLOLIQUEFACIENS, MUTANT Deposited 1998-02-17	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：Q2K, S3C, P5S, K43N, M50F, A73L, Q206C, Y217K, N218S, DEL (75-83)	NA SODIUM ION × 1 DFP DIISOPROPYL PHOSPHONATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.6；22% PEG 4K, 100 MM SODIUM ACETATE PH 4.6, 100 MM AMMONIUM SULFATE	Resolution 1.80 Å
1SUP SUBTILISIN BPN' AT 1.6 ANGSTROMS RESOLUTION: ANALYSIS OF DISCRETE DISORDER AND COMPARISON OF CRYSTAL FORMS Deposited 1995-08-14	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1 PMS phenylmethanesulfonic acid × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å
1TM1 CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' WITH CHYMOTRYPSIN INHIBITOR 2 Deposited 2004-06-10	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 1PE PENTAETHYLENE GLYCOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.70 Å R-free 0.182
1TM1 CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' WITH CHYMOTRYPSIN INHIBITOR 2 Deposited 2004-06-10	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 1PE PENTAETHYLENE GLYCOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.70 Å R-free 0.182
1TM3 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59k mutant Deposited 2004-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 2 1PE PENTAETHYLENE GLYCOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.57 Å R-free 0.184
1TM3 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59k mutant Deposited 2004-06-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 4 1PE PENTAETHYLENE GLYCOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.57 Å R-free 0.184
1TM4 crystal structure of the complex of subtilsin BPN'with chymotrypsin inhibitor 2 M59G mutant Deposited 2004-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 2 1PE PENTAETHYLENE GLYCOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 400, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.70 Å R-free 0.183
1TM4 crystal structure of the complex of subtilsin BPN'with chymotrypsin inhibitor 2 M59G mutant Deposited 2004-06-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 4 1PE PENTAETHYLENE GLYCOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 400, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.70 Å R-free 0.183
1TM5 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59A mutant Deposited 2004-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 1PE PENTAETHYLENE GLYCOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.45 Å R-free 0.179
1TM5 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59A mutant Deposited 2004-06-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 1PE PENTAETHYLENE GLYCOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.45 Å R-free 0.179
1TM7 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59Y mutant Deposited 2004-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 1PE PENTAETHYLENE GLYCOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 750 monomethyl ether, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.59 Å R-free 0.175
1TM7 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59Y mutant Deposited 2004-06-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 1PE PENTAETHYLENE GLYCOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 750 monomethyl ether, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.59 Å R-free 0.175
1TM7 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59Y mutant Deposited 2004-06-10	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 1PE PENTAETHYLENE GLYCOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 750 monomethyl ether, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.59 Å R-free 0.175
1TMG crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59F mutant Deposited 2004-06-10	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal, 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 1PE PENTAETHYLENE GLYCOL × 4 15P POLYETHYLENE GLYCOL (N=34) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 400, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.67 Å R-free 0.174
1TO1 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 Y61A mutant Deposited 2004-06-11	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 2 1PE PENTAETHYLENE GLYCOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 400, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.68 Å R-free 0.182
1TO2 crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59K, in pH 9 cryosoak Deposited 2004-06-11	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 2 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；277 K；sodium citrate, isopropanol, PEG 4000, xylitol, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.30 Å R-free 0.183
1UBN SELENOSUBTILISIN BPN Deposited 1999-06-02	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.40 Å
1V5I Crystal structure of serine protease inhibitor POIA1 in complex with subtilisin BPN' Deposited 2003-11-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 108–382（275 aa）	Mutation：S221C Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 CA CALCIUM ION × 1 GOL GLYCEROL × 16	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；HEPES, lithium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.50 Å R-free 0.192
1Y1K Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 T58A mutant Deposited 2004-11-18	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 2000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.56 Å R-free 0.185
1Y33 Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 T58P mutant Deposited 2004-11-23	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 2000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.179
1Y34 Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 E60A mutant Deposited 2004-11-23	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.55 Å R-free 0.180
1Y34 Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 E60A mutant Deposited 2004-11-23	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.55 Å R-free 0.180
1Y3B Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 E60S mutant Deposited 2004-11-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, 4% acetone, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.178
1Y3B Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 E60S mutant Deposited 2004-11-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, 4% acetone, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.178
1Y3C Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R62A mutant Deposited 2004-11-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.69 Å R-free 0.178
1Y3C Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R62A mutant Deposited 2004-11-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.69 Å R-free 0.178
1Y3D Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R67A mutant Deposited 2004-11-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.173
1Y3D Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R67A mutant Deposited 2004-11-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.173
1Y3F Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 F69A mutant Deposited 2004-11-24	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, 3% xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.72 Å R-free 0.190
1Y3F Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 F69A mutant Deposited 2004-11-24	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；sodium citrate, isopropanol, PEG 4000, 3% xylitol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.72 Å R-free 0.190
1Y48 Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R65A mutant Deposited 2004-11-30	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 3 15P POLYETHYLENE GLYCOL (N=34) × 3	X-RAY DIFFRACTION X-ray crystallization conditions vapor diffusion, hanging drop, macroseeded；pH 4.6；277 K；sodium citrate, isopropanol, PEG 2000, pH 4.6, vapor diffusion, hanging drop, macroseeded, temperature 277K	Resolution 1.84 Å R-free 0.196
1Y48 Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R65A mutant Deposited 2004-11-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 2 NA SODIUM ION × 2 CIT CITRIC ACID × 6 15P POLYETHYLENE GLYCOL (N=34) × 6	X-RAY DIFFRACTION X-ray crystallization conditions vapor diffusion, hanging drop, macroseeded；pH 4.6；277 K；sodium citrate, isopropanol, PEG 2000, pH 4.6, vapor diffusion, hanging drop, macroseeded, temperature 277K	Resolution 1.84 Å R-free 0.196
1Y4A Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59R/E60S mutant Deposited 2004-11-30	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1 CIT CITRIC ACID × 1 15P POLYETHYLENE GLYCOL (N=34) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；HANGING DROP microseeded. sodium citrate, isopropanol, PEG 2000, pH 4.6, vapor diffusion, hanging drop, microseeded, temperature 277K, VAPOR DIFFUSION, HANGING DROP	Resolution 1.60 Å R-free 0.203
1Y4D Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59R/E60S mutant Deposited 2004-11-30	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Mutation：C-terminal 6-His tag	CA CALCIUM ION × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；277 K；potassium phosphate, PEG 8000, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.252
1YJA SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 20% DIMETHYLFORMAMIDE Deposited 1996-01-16	Different mutation/modification Different oligomeric state Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50F, N76D, G169A, Q206C, N218S, K256Y Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1YJB SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 35% DIMETHYLFORMAMIDE Deposited 1996-01-16	Different mutation/modification Different oligomeric state Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50F, N76D, G169A, Q206C, N218S, K256Y Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1YJC SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 50% DIMETHYLFORMAMIDE Deposited 1996-01-16	Different mutation/modification Different oligomeric state Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Mutation：M50F, N76D, G169A, Q206C, N218S, K256Y Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
2SBT A COMPARISON OF THE THREE-DIMENSIONAL STRUCTURES OF SUBTILISIN BPN AND SUBTILISIN NOVO Deposited 1976-09-07	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Not recorded	ACN ACETONE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å
2SIC REFINED CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' AND STREPTOMYCES SUBTILISIN INHIBITOR AT 1.8 ANGSTROMS RESOLUTION Deposited 1991-04-01	Parsed fields agree	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
2SNI STRUCTURAL COMPARISON OF TWO SERINE PROTEINASE-PROTEIN INHIBITOR COMPLEXES. EGLIN-C-SUBTILISIN CARLSBERG AND CI-2-SUBTILISIN NOVO Deposited 1988-09-05	Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å
2ST1 THE THREE-DIMENSIONAL STRUCTURE OF BACILLUS AMYLOLIQUEFACIENS SUBTILISIN AT 1.8 ANGSTROMS AND AN ANALYSIS OF THE STRUCTURAL CONSEQUENCES OF PEROXIDE INACTIVATION Deposited 1990-05-11	Different oligomeric state Different ligand/ion	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 108–382（275 aa）	Not recorded	CA CALCIUM ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
3BGO Azide complex of Engineered Subtilisin SUBT_BACAM Deposited 2007-11-27	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 P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	AZI AZIDE ION × 1 ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；l8% PEG 8K, 0.2 M ZnAc, 0.1 M Na Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.80 Å R-free 0.262
3BGO Azide complex of Engineered Subtilisin SUBT_BACAM Deposited 2007-11-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	AZI AZIDE ION × 1 ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；l8% PEG 8K, 0.2 M ZnAc, 0.1 M Na Cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.80 Å R-free 0.262
3CNQ Prosubtilisin Substrate Complex of Subtilisin SUBT_BACAM Deposited 2008-03-26	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 P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	ZN ZINC ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K；18% PEG8K, 0.2 M Zn Acetate, 0.1 M Na Cacodylate, pH 6.5, vapor diffusion, temperature 298K	Resolution 1.71 Å R-free 0.232
3CNQ Prosubtilisin Substrate Complex of Subtilisin SUBT_BACAM Deposited 2008-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	ZN ZINC ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K；18% PEG8K, 0.2 M Zn Acetate, 0.1 M Na Cacodylate, pH 6.5, vapor diffusion, temperature 298K	Resolution 1.71 Å R-free 0.232
3CNQ Prosubtilisin Substrate Complex of Subtilisin SUBT_BACAM Deposited 2008-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	ZN ZINC ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K；18% PEG8K, 0.2 M Zn Acetate, 0.1 M Na Cacodylate, pH 6.5, vapor diffusion, temperature 298K	Resolution 1.71 Å R-free 0.232
3CO0 Substrate Complex of Fluoride-sensitive Engineered Subtilisin SUBT_BACAM Deposited 2008-03-26	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 P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20 mg/mL ptn, l8% PEG8K, 0.2M ZnAc, 0.1M Cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 298K	Resolution 1.93 Å R-free 0.289
3CO0 Substrate Complex of Fluoride-sensitive Engineered Subtilisin SUBT_BACAM Deposited 2008-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 32–106（75 aa） Fragment：Prodomain Chain S 108–382（275 aa） Fragment：Enzyme domain	Mutation：K27E, V37L, Q40C, K57E, H72K, V73L, A74Y, H75R, Y77L Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, K217L, N218S, S221A, T254A, Q271E ;	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20 mg/mL ptn, l8% PEG8K, 0.2M ZnAc, 0.1M Cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 298K	Resolution 1.93 Å R-free 0.289
3F49 Anion-triggered Engineered Subtilisin SUBT_BACAM Deposited 2008-10-31	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 S 108–382（275 aa） Fragment：Enzyme domain	Mutation：;Q2K, S3C, P5S, S9A, I31L, D32A, K43N, M50F, A73L, deleted 75-83, Y104A, G128S, E156S, G166S, G169A, S188P, Q206C, N212G, Y217L, N218S, T254A, Q271E ;	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；20 mg/mL protein, 30% PEG 5000 MME, 0.2M Ammonium Sulphate, 0.1M MES, pH 6.5, vapor diffusion, hanging drop, temperature 298K	Resolution 1.70 Å R-free 0.199
5OX2 Crystal structure of thymoligase, a substrate-tailored peptiligase variant Deposited 2017-09-05	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 108–382（275 aa）	Not recorded	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；294 K；1.0 M Ammonium Sulfate, 0.1 M Bis-tris, 1% PEG3350	Resolution 2.24 Å R-free 0.230
5SIC MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR) Deposited 1991-11-18	Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 108–382（275 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
7AM3 Crystal structure of Peptiligase mutant - M222P Deposited 2020-10-08	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 108–382（275 aa）	Mutation：Q2K S3C P5S S9A I31L S212C P216A M50F A73L DELTA75-83 E156S G166S G169A S188P Q206C N212G K217L N218S S221A T254A Q271E M222P Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 4 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；294 K；1.4 M MgSO4 , 0.1 M MES pH 6.5.	Resolution 1.61 Å R-free 0.159
7AM4 Crystal structure of Peptiligase mutant - L217H/M222P Deposited 2020-10-08	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 3 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；1.6 magnesium sulfate, 0.1 M MES	Resolution 1.81 Å R-free 0.172
7AM5 Crystal structure of Peptiligase mutant - L217H/M222P/A225N Deposited 2020-10-08	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 108–382（275 aa）	Not recorded	NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；294 K；20% polyacrylic acid 5100	Resolution 2.30 Å R-free 0.287
7AM6 Crystal structure of Peptiligase mutant - L217H/M222P/A225N/F189W Deposited 2020-10-08	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；1.2 -1.8 M ammonium tartrate	Resolution 2.70 Å R-free 0.252
7AM6 Crystal structure of Peptiligase mutant - L217H/M222P/A225N/F189W Deposited 2020-10-08	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 108–382（275 aa）	Not recorded	GOL GLYCEROL × 5 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；1.2 -1.8 M ammonium tartrate	Resolution 2.70 Å R-free 0.252
7AM6 Crystal structure of Peptiligase mutant - L217H/M222P/A225N/F189W Deposited 2020-10-08	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 2 TAR D(-)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；1.2 -1.8 M ammonium tartrate	Resolution 2.70 Å R-free 0.252
7AM7 Crystal structure of Peptiligase mutant - M222P/L217H/A225N/F189W/N218D Deposited 2020-10-08	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；294 K；1.2 M Ammonium sulfate, 0.25 PEG3350, 0.1 M MES	Resolution 2.61 Å R-free 0.237
7AM7 Crystal structure of Peptiligase mutant - M222P/L217H/A225N/F189W/N218D Deposited 2020-10-08	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 108–382（275 aa）	Not recorded	GOL GLYCEROL × 5 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；294 K；1.2 M Ammonium sulfate, 0.25 PEG3350, 0.1 M MES	Resolution 2.61 Å R-free 0.237
7AM7 Crystal structure of Peptiligase mutant - M222P/L217H/A225N/F189W/N218D Deposited 2020-10-08	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 108–382（275 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 2 SO4 SULFATE ION × 2 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；294 K；1.2 M Ammonium sulfate, 0.25 PEG3350, 0.1 M MES	Resolution 2.61 Å R-free 0.237
7AM8 Crystal structure of Omniligase mutant W189F Deposited 2020-10-08	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 108–382（275 aa）	Not recorded	HIS HISTIDINE × 1 AKR ACRYLIC ACID × 1 NA SODIUM ION × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；294 K；20 @ polyacrylic acid 5100, 0.1 M HEPES	Resolution 2.04 Å R-free 0.228

62 other PDB entries and 82 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SUBT_BACAM
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain E； PDBConstruct 1–275； UniProt 108–382

STREPTOMYCES SUBTILISIN INHIBITOR (SSI)

OrganismNot specified

UniProt P01006

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 × 4 PDB declaration: tetrameric（4） Consistent with protein copy count	Chain I； UniProt 38–144	Not recorded	;SUBTILISIN BPN' ; × 2 （P00782） CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions	Resolution 1.80 Å

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 3SIC	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2SIC REFINED CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' AND STREPTOMYCES SUBTILISIN INHIBITOR AT 1.8 ANGSTROMS RESOLUTION Deposited 1991-04-01	Parsed fields agree	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain I 38–144（107 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
2TLD CRYSTAL STRUCTURE OF AN ENGINEERED SUBTILISIN INHIBITOR COMPLEXED WITH BOVINE TRYPSIN Deposited 1991-09-16	Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 35–144（110 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.60 Å
3SSI PROTEINASE INHIBITOR SSI (STREPTOMYCES SUBTILISIN, INHIBITOR) FROM STREPTOMYCES ALBOGRISEOLUS Deposited 1996-03-01	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 32–144（113 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；pH 7.0	Resolution 2.30 Å
5SIC MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR) Deposited 1991-11-18	Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain I 38–144（107 aa）	Not recorded	CA CALCIUM ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å

4 other PDB entries and 4 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SSI_STRAO
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain I； PDBConstruct 1–107； UniProt 38–144

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	3sic
Deposition date deposition_date	1991-08-30
Structure title title	MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR)
Keywords keywords	COMPLEX(PROTEINASE-INHIBITOR), COMPLEX(PROTEINASE-INHIBITOR) complex; COMPLEX(PROTEINASE/INHIBITOR)
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	21.83 Å
Radius of gyration Rg (electron density) rg_electron	21.28 Å
Forward intensity I(0) i0	26522400.00
Molecular weight molecular_weight	38538.0 kDa
Excluded volume excluded_volume	47774 Å³
Envelope volume envelope_volume	54319 Å³
Hydration-shell volume shell_volume	21913 Å³
Envelope diameter envelope_diameter	80.5 Å
Shell Rg shell_rg	27.44 Å
Envelope Rg envelope_rg	21.72 Å
Shape Rg shape_rg	21.29 Å
Total Rg total_rg	21.99 Å
Total atoms total_atoms	2705
Residues n_residues	382
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	79.1 Å
Rg (real space) rg_real	21.91 Å
Rg uncertainty (real space) rg_real_error	0.70 Å
I(0) (real space) i0_real	2.6520e+07
I(0) uncertainty (real space) i0_real_error	3.8990e+05
Rg (reciprocal space) rg_reciprocal	21.89 Å
I(0) (reciprocal space) i0_reciprocal	26520000.0000
Solution quality estimate total_estimate	0.7449
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.0 Å
Skewness Skewness skewness	0.544
Kurtosis Kurtosis kurtosis	0.117
Angular range angular_range	— – 0.3650 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	8422000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.605; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.864; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	;SUBTILISIN BPN' ;
Molecular weight formula_weight	27552.5 kDa
EC 编号 ec_number	3.4.21.62
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	2978

AQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ

来源 Source

来源生物 organism	Bacillus amyloliquefaciens
NCBI Class编号 ncbi_taxonomy_id	1390

Entity 2 Entity 2 polymer

Description description	STREPTOMYCES SUBTILISIN INHIBITOR (SSI)
Molecular weight formula_weight	10938.3 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	I

YAPSALVLTVGKGVSATTAAPERAVTLTCAPGPSGTHPAAGSACADLAAVGGDLNALTRGEDVMCPKVYDPVLLTVDGVWQGKRVSYERVFSNECEMNAHGSSVFAF

Entity 3 Entity 3 non-polymer

Description description	CALCIUM ION
Molecular weight formula_weight	40.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	273

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3sice_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.41 — Subtilisin-like
Superfamily Superfamily superfamily	c.41.1 — Subtilisin-like
Family Family family	c.41.1.1 — Subtilases

Domain ID domain_id	d3sici_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.84 — Subtilisin inhibitor
Superfamily Superfamily superfamily	d.84.1 — Subtilisin inhibitor
Family Family family	d.84.1.1 — Subtilisin inhibitor

CATH v4.4 (2 domains)

Domain ID domain_id	3sicE00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	200 — Peptidase S8/S53 domain

Domain ID domain_id	3sicI00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	350 — Subtilisin Inhibitor
Homologous superfamily homologous superfamily	10 — Subtilisin inhibitor-like

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8. Citations (4)

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Unit-cell length a length_a	77.200 Å
Unit-cell length b length_b	185.900 Å
Unit-cell length c length_c	69.500 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	I 2 2 2
Space-group number int_tables_number	23
Crystal system crystal_system	—

Resolution resolution	1.800 Å
Low-resolution limit resolution_low	— Å
R factor r_factor	0.1780
R_work r_work	—
R_free r_free	—

fit	/app/data/saxs_computation/si/3sic/3sic.fit
pddf	/app/data/pr_computation/si/3sic/3sic.pr.out
profile	/app/data/saxs_computation/si/3sic/3sic.dat

MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR)

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

;SUBTILISIN BPN' ;

State in the Current Structure

Other States of the Same Protein in the Database

STREPTOMYCES SUBTILISIN INHIBITOR (SSI)

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

6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 water

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (4)

9. Files and Curves (10)

Files (7)

Curves (3)