Subtilisin-chymotrypsin inhibitor-2A
Hordeum vulgare
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 homooligomer Homooligomer Protein × 12 PDB declaration: dodecameric(12) Consistent with protein copy count | Chain A; UniProt 21–84 | Mutation:L49I, I57V | SO4 SULFATE ION × 24 GOL GLYCEROL × 12 | X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 8;293 K;40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0 | Resolution 1.30 Å R-free 0.219 |
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 7AON | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1CIQ COMPLEX OF TWO FRAGMENTS OF CI2, RESIDUES 1-40 AND 41-64 Deposited 1995-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain A
21–59(39 aa)
Fragment:RESIDUES 1 - 40, 41 - 64
Chain B
60–83(24 aa)
Fragment:RESIDUES 1 - 40, 41 - 64
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1CIQ COMPLEX OF TWO FRAGMENTS OF CI2, RESIDUES 1-40 AND 41-64 Deposited 1995-10-02 | 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 A
21–59(39 aa)
Fragment:RESIDUES 1 - 40, 41 - 64
Chain B
60–83(24 aa)
Fragment:RESIDUES 1 - 40, 41 - 64
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1CIR COMPLEX OF TWO FRAGMENTS OF CI2 [(1-40)(DOT)(41-64)] Deposited 1995-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 2 PDB declaration: dimeric |
Chain A
21–58(38 aa)
Chain B
60–83(24 aa)
|
Non-standard monomer:Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | SOLUTION NMR mmCIF provides none of the parsed conditions | Resolution not provided |
| 1CIS CONTEXT DEPENDENCE OF PROTEIN SECONDARY STRUCTURE FORMATION. THE THREE-DIMENSIONAL STRUCTURE AND STABILITY OF A HYBRID BETWEEN CHYMOTRYPSIN INHIBITOR 2 AND HELIX E FROM SUBTILISIN CARLSBERG Deposited 1993-04-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer;Protein × 1 PDB declaration: monomeric |
Chain A
21–83(63 aa)
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR mmCIF provides none of the parsed conditions | Resolution not provided |
| 1COA THE EFFECT OF CAVITY CREATING MUTATIONS IN THE HYDROPHOBIC CORE OF CHYMOTRYPSIN INHIBITOR 2 Deposited 1993-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain I
21–83(63 aa)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 4 PDB declaration: tetrameric |
Chain A
21–59(39 aa)
Chain B
60–83(24 aa)
|
Mutation:YES Mutation:YES | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5;DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).
|
Resolution 1.80 Å R-free 0.300 |
| 1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain A
21–59(39 aa)
Chain B
60–83(24 aa)
|
Mutation:YES Mutation:YES | SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5;DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).
|
Resolution 1.80 Å R-free 0.300 |
| 1CQ4 CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 Deposited 1998-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer;Protein × 24 PDB declaration: 24-meric |
Chain A
21–59(39 aa)
Chain B
60–83(24 aa)
|
Mutation:YES Mutation:YES | SO4 SULFATE ION × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5;DROPS WERE PREPARED BY MIXING 2 MICROLITERS OF PURIFIED DIMER AT 25MG/ML WITH AN EQUAL VOLUME OF BUFFER (30% W/V PEG-400, 1.0 M LITHIUM SULPHATE, AND 1 MM CALCIUM CHLORIDE, IN 0.1 M TRIS-HCL AT PH 7.5), WHICH WAS ALSO USED AS THE WELL BUFFER (1 ML).
|
Resolution 1.80 Å R-free 0.300 |
| 1LW6 Crystal Structure of the Complex of Subtilisin BPN' with Chymotrypsin Inhibitor 2 at 1.5 Angstrom Resolution Deposited 2002-05-30 | Different construct 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 I
21–83(63 aa)
|
Mutation:E45A | 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 |
| 1YPA DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10 | 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 I
21–83(63 aa)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1YPB DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10 | 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 I
21–83(63 aa)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1YPC DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP Deposited 1993-01-10 | 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 I
21–83(63 aa)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 2CI2 CRYSTAL AND MOLECULAR STRUCTURE OF THE SERINE PROTEINASE INHIBITOR CI-2 FROM BARLEY SEEDS Deposited 1988-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 6 PDB declaration: hexameric |
Chain I
5–83(79 aa)
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 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 construct 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 I
1–83(83 aa)
|
Not recorded | CA CALCIUM ION × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å |
| 3CI2 REFINEMENT OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF BARLEY SERINE PROTEINASE INHIBITOR 2 AND COMPARISON WITH THE STRUCTURES IN CRYSTALS Deposited 1991-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer;Protein × 1 PDB declaration: monomeric |
Chain A
18–83(66 aa)
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR mmCIF provides none of the parsed conditions | Resolution not provided |
| 5FBZ Structure of subtilase SubHal from Bacillus halmapalus - complex with chymotrypsin inhibitor CI2A Deposited 2015-12-14 | Different construct 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 B
13–84(72 aa)
Fragment:UNP residues 13-84
|
Not recorded | CA CALCIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;pH 7.5;291 K;Plate-like crystals were grown by hanging drop vapour diffusion with the drop consisting of 2 microliters of 15-20 mg/mL concentration protein, 10 mM sodium cacodylate in HCl buffer, pH 6.5 and 1 microliter of reservoir solution: 20% w/v PEG 4000, 0.1 M HEPES buffer, pH 7.5, 10% v/v isopropanol.
|
Resolution 1.90 Å R-free 0.181 |
| 5FBZ Structure of subtilase SubHal from Bacillus halmapalus - complex with chymotrypsin inhibitor CI2A Deposited 2015-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer;Protein × 2 PDB declaration: dimeric |
Chain D
13–84(72 aa)
Fragment:UNP residues 13-84
|
Not recorded | CA CALCIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;pH 7.5;291 K;Plate-like crystals were grown by hanging drop vapour diffusion with the drop consisting of 2 microliters of 15-20 mg/mL concentration protein, 10 mM sodium cacodylate in HCl buffer, pH 6.5 and 1 microliter of reservoir solution: 20% w/v PEG 4000, 0.1 M HEPES buffer, pH 7.5, 10% v/v isopropanol.
|
Resolution 1.90 Å R-free 0.181 |
| 5FFN Complex of subtilase SubTY from Bacillus sp. TY145 with chymotrypsin inhibitor CI2A Deposited 2015-12-18 | Different construct 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 I
13–84(72 aa)
|
Not recorded | CA CALCIUM ION × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;pH 6.5;291 K;Complex was concentrated to 45 mg/ml in 10 mM Tris, pH 7.0. 1 microliter of protein solution with 1 microliter of a reservoir solution containing 5.5 M sodium formate, 0.2 M imidazole-malate pH 6.5, and 200 mM NDSB 201.
|
Resolution 1.80 Å R-free 0.188 |
| 6QIY CI-2, conformation 1 Deposited 2019-01-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain A
20–84(65 aa)
Fragment:UNP RESIDUES 20-84
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP;pH 8.5;293 K;1.4 M AMMONIUM SULPHATE AND 100 MM
TRIS-HCL PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
|
Resolution 1.50 Å R-free 0.257 |
| 6QIZ CI-2, conformation 2 Deposited 2019-01-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain A
21–84(64 aa)
Fragment:UNP RESIDUES 21-84
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP;pH 8.5;293 K;25% PEG 3350, 100 MM TRIS-HCL PH 8.5
AND 200 MM LITHIUM SULPHATE, VAPOR DIFFUSION, SITTING DROP,
TEMPERATURE 293K
|
Resolution 1.65 Å R-free 0.220 |
| 7A1H Crystal structure of wild-type CI2 Deposited 2020-08-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer;Protein × 12 PDB declaration: dodecameric |
Chain A
22–84(63 aa)
|
Not recorded | SO4 SULFATE ION × 24 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;pH 8;293 K;40 % (NH4)2SO4, 50 mM Tris-Hcl, pH 8.0. Protein concentration app 75 mg/mL.
|
Resolution 1.90 Å R-free 0.254 |
| 7A3M Synergistic stabilization of a double mutant in CI2 from an in-cell library screen Deposited 2020-08-18 | 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
22–84(63 aa)
|
Mutation:I57V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;293 K;40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0
|
Resolution 1.01 Å R-free 0.181 |
| 7AOK Crystal structure of CI2 mutant L49I Deposited 2020-10-14 | 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
21–84(64 aa)
|
Mutation:L49I | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP;pH 8;293 K;40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0
|
Resolution 1.87 Å R-free 0.246 |
19 other PDB entries and 23 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | ICI2_HORVU |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A; PDBConstruct 1–64; UniProt 21–84 |