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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

Method: SOLUTION NMR Dmax: 34.6 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

HYBRID PROTEIN FORMED FROM CHYMOTRYPSIN INHIBITOR-2

Hordeum vulgare, Bacillus licheniformis

UniProt P01053

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 21–83 Not recorded No other associated polymer SOLUTION NMR mmCIF provides none of the parsed experimental conditions Resolution not provided

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 1CIS 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 oligomeric state Different experimental method 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 experimental method 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 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
1COA THE EFFECT OF CAVITY CREATING MUTATIONS IN THE HYDROPHOBIC CORE OF CHYMOTRYPSIN INHIBITOR 2 Deposited 1993-05-14 Different oligomeric state Different experimental method 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 method 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 oligomeric state Different ligand/ion Different experimental method 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 method 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 experimental method 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 experimental method 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 experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 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 oligomeric state Different ligand/ion Different experimental method 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state Different experimental method 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 oligomeric state Different experimental method 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 oligomeric state Different ligand/ion Different experimental method 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 experimental method 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 construct Different mutation/modification 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 21–84（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
7AON Crystal structure of CI2 double mutant L49I,I57V Deposited 2020-10-14 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 × 12 PDB declaration: dodecameric
Chain A 21–84（64 aa）
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

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 2–66； UniProt 21–83

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

SAXS profile for 1cis

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1cis
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1cis
Deposition date deposition_date1993-04-23
Structure title titleCONTEXT 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
Keywords keywordsHYBRID PROTEIN; HYBRID PROTEIN
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier11.17 Å
Radius of gyration Rg (electron density) rg_electron11.00 Å
Forward intensity I(0) i0168716000.00
Molecular weight molecular_weight112770.0 kDa
Excluded volume excluded_volume142980 ų
Envelope volume envelope_volume14361 ų
Hydration-shell volume shell_volume10008 ų
Envelope diameter envelope_diameter39.9 Å
Shell Rg shell_rg18.06 Å
Envelope Rg envelope_rg12.71 Å
Shape Rg shape_rg10.97 Å
Total Rg total_rg11.32 Å
Total atoms total_atoms16230
Residues n_residues990
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax34.6 Å
Rg (real space) rg_real11.10 Å
Rg uncertainty (real space) rg_real_error0.21 Å
I(0) (real space) i0_real1.6870e+08
I(0) uncertainty (real space) i0_real_error1.6550e+06
Rg (reciprocal space) rg_reciprocal11.10 Å
I(0) (reciprocal space) i0_reciprocal168700000.0000
Solution quality estimate total_estimate0.8975
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary13.6 Å
Skewness Skewness skewness0.043
Kurtosis Kurtosis kurtosis-0.540
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha74130.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.904; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.960
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (1)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1cisa_
Class classk — Designed proteins
Fold Fold foldk.1 — Hybrid and chimeric proteins
Superfamily Superfamily superfamilyk.1.1 — Hybrid and chimeric proteins
Family Family familyk.1.1.1 — Hybrid and chimeric proteins

CATH v4.4 (1 domains)

Domain ID domain_id1cisA00
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology10 — Trypsin Inhibitor V; Chain A
Homologous superfamily homologous superfamily10 — Trypsin Inhibitor V, subunit A
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8. Citations (3)

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9. Files and Curves (10)