SAXSdb — 3n4i

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

Beta-lactamase SHV-1

Klebsiella pneumoniae

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 22–286	Mutation：D104E	Beta-lactamase inhibitory protein × 1 （P35804）	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；40% ammonium sulfate, 100mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.56 Å R-free 0.179

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 3N4I	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2G2U Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) complex Deposited 2006-02-16	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 22–286（265 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；30% Ammonium SO4,25mM cacodylate, 10mM BisTris, 25mM NaCl , pH 6.5, EVAPORATION, temperature 293K	Resolution 1.60 Å R-free 0.186
2G2W Crystal Structure of the SHV D104K Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) complex Deposited 2006-02-16	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 22–286（265 aa）	Mutation：D104K	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；4% PEG 8000, 25mM cacodylate, 10 mM BisTris, 25mM NaCl, pH 6.5, EVAPORATION, temperature 293K	Resolution 1.80 Å R-free 0.222
2H0Y Crystal structure of the M69V E166A double mutant of SHV-1 b-lactamase complexed to sulbactam Deposited 2006-05-15	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 22–286（265 aa）	Mutation：M69V, E166A	TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 ESA ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；20% PEG 6000, 0.1 M HEPES, 0.56mM Cymal-6. Crystal soaked for 10 minutes in 50mM sublactam prior to freezing and data collection, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.70 Å R-free 0.211
2H10 Crystal structure of the M69V E166A double mutant of SHV-1 b-lactamase complexed to tazobactam Deposited 2006-05-15	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 22–286（265 aa）	Mutation：M69V, E166A	TBE TAZOBACTAM INTERMEDIATE × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；20% PEG 6000, 0.1M HEPES, 0.56mM Cymal-6. Crystal soaked for 10 minutes in 50mM tazobactam prior to freezing and data collection, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.75 Å R-free 0.190
2ZD8 SHV-1 class A beta-lactamase complexed with meropenem Deposited 2007-11-20	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 22–286（265 aa）	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；296 K；25% PEG6000, 0.1M HEPES, CYMAL-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 1.05 Å R-free 0.168
3C4O Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) E73M/S130K/S146M complex Deposited 2008-01-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 22–286（265 aa）	Not recorded	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；292 K；37.5% Ammonium Sulfate, 100mM Tris HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.70 Å R-free 0.196
3C4P Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) E73M complex Deposited 2008-01-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 22–286（265 aa）	Not recorded	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；292 K；37.5% Ammonium Sulfate, 100mM Tris HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.75 Å R-free 0.207
3D4F SHV-1 beta-lactamase complex with LN1-255 Deposited 2008-05-14	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 1–286（286 aa）	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 LN1 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；30% PEG6000, 0.1M HEPES pH7. 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.55 Å R-free 0.197
3MKE SHV-1 beta-lactamase complex with LP06 Deposited 2010-04-14	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 22–286（265 aa）	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE × 1 CZ6 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20-30% PEG 6000, 0.1M HEPES, 0.56Mm Cymal-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	Resolution 1.75 Å R-free 0.181
3MKF SHV-1 beta-lactamase complex with GB0301 Deposited 2010-04-14	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 22–286（265 aa）	Not recorded	CZ7 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20-30% PEG 6000, 0.1M HEPES, 0.56Mm Cymal-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	Resolution 1.33 Å R-free 0.190
3MXR SHV-1 beta-lactamase complex with compound 1 Deposited 2010-05-07	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 22–286（265 aa）	Not recorded	CZ8 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20-30% PEG 6000, 0.1M HEPES, 0.56Mm Cymal-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	Resolution 1.30 Å R-free 0.203
3MXS SHV-1 beta-lactamase complex with compound 2 Deposited 2010-05-07	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 22–286（265 aa）	Not recorded	CZ9 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20-30% PEG 6000, 0.1M HEPES, 0.56Mm Cymal-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	Resolution 1.24 Å R-free 0.194
3OPH ESBL R164S mutant of SHV-1 beta-lactamase Deposited 2010-09-01	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 1–286（286 aa）	Mutation：R164S	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；21-30% PEG 6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, SITTING DROP, temperature 295K	Resolution 1.34 Å R-free 0.190
3OPL ESBL R164H mutant SHV-1 beta-lactamase Deposited 2010-09-01	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 1–286（286 aa）	Mutation：R164H	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；21-30% PEG 6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, SITTING DROP, temperature 295K	Resolution 1.80 Å R-free 0.228
3OPP ESBL R164S mutant of SHV-1 beta-lactamase complexed with SA2-13 Deposited 2010-09-01	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 1–286（286 aa）	Mutation：R164S	SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；21-30% PEG 6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.80 Å R-free 0.192
3OPR ESBL R164H mutant of SHV-1 beta-lactamase complexed to SA2-13 Deposited 2010-09-01	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 1–286（286 aa）	Mutation：R164H	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；21-30% PEG6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.65 Å R-free 0.211
4FCF K234R: apo structure of inhibitor resistant beta-lactamase Deposited 2012-05-24	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 22–286（265 aa） Fragment：unp residues 22-286	Mutation：K234R	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 TAU 2-AMINOETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；296 K；21-30% PEG6K, 0.1M Hepes pH 6.6-7.6, 0.56mM cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 1.09 Å R-free 0.150
4FD8 Structure of apo S70C SHV beta-lactamase Deposited 2012-05-26	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 22–286（265 aa） Fragment：unp residues 22-286	Mutation：S70C	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；21-30% PEG6k, 0.1M hepes pH 6.8-7.8, 0.56mM cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 1.52 Å R-free 0.197
4FH2 Structure of s70c beta-lactamase bound to sulbactam Deposited 2012-06-05	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 22–286（265 aa） Fragment：unp residues 22-286	Mutation：S70C	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 0RN SULBACTAM × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；21-30%PEG6k, 0.1M hepes, 0.56mM cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 1.44 Å R-free 0.220
4FH4 high-resolution structure of apo wt SHV-1 beta-lactamase Deposited 2012-06-05	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 22–286（265 aa） Fragment：unp residues 22-286	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；21-30% peg6k, 0.1M hepes, 0.56mM cymal-6, pH 6.8-7.8, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 1.09 Å R-free 0.166
4GD6 SHV-1 beta-lactamase in complex with penam sulfone SA1-204 Deposited 2012-07-31	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 A 1–286（286 aa）	Not recorded	17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25% PEG 6000, 100mM HEPES pH 7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.53 Å R-free 0.194
4GD8 SHV-1 beta-lactamase in complex with penam sulfone SA3-53 Deposited 2012-07-31	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 A 1–286（286 aa）	Not recorded	MXF (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25% PEG 6000, 100mM HEPES pH7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.60 Å R-free 0.242
4GDB SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor Deposited 2012-07-31	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 A 1–286（286 aa）	Not recorded	17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；25% PEG 6000, 100mM HEPES pH7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.84 Å R-free 0.234
4JPM Structure of SHV-1 beta-lactamase in complex with the 7-alkylidenecephalosporin DCM-1-10 at 1.14 Ang resolution Deposited 2013-03-19	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 1–286（286 aa） Fragment：SVH-1 beta-lactamase	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 1OG 7-alkylidenecephalosporin DCM-1-10, bound form × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；21-30% PEG 6000, 0.1M HEPES buffer, 0.56mM Cymal-6, pH 6.8-7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.14 Å R-free 0.164
4MBF Crystal structure of Penam sulfone PSR-4-157 bound to SHV-1 beta-lactamase Deposited 2013-08-19	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 22–286（265 aa） Fragment：unp residues 22-286	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 2AW 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；21-30% PEG 6000, 0.1M HEPES buffer, 0.56mM Cymal-6, pH 6.8-7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.54 Å R-free 0.196
4MBH Penam sulfone PSR-3-226 bound to E166A variant of SHV-1 beta-lactamase Deposited 2013-08-19	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 22–286（265 aa） Fragment：SHV-1 beta-lactamase	Mutation：E166A	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 0RJ 3-(formylamino)-L-alanine × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；21-30% PEG 6000, 0.1M HEPES. 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.22 Å R-free 0.161
4MBK Crystal structure of K234R inhibitor-resistant variant of SHV beta-lactamase in complex with SA2-13 Deposited 2013-08-19	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 22–286（265 aa） Fragment：SHV-1 beta-lactamase	Mutation：K234R	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；21-30% PEG 6000, 0.1M HEPES, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.46 Å R-free 0.214
4R3B Crystal structure of SHV-1 b-lactamase in complex with 6b-(hydroxymethyl)penicillanic acid sulfone PSR-283A Deposited 2014-08-14	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 22–286（265 aa） Fragment：SHV-1 beta-lactamase	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 3GE N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；21-30% PEG6000, 0.1M HEPES pH 6.2-8.2, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.37 Å R-free 0.172
4ZAM Crystal structure of SHV-1 beta-lactamase bound to avibactam Deposited 2015-04-13	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 22–286（265 aa） Fragment：UNP residues 22-286	Not recorded	MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2 NXL (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25% PEG6000, 100 mM Tris, pH 7.5, 0.56 mM Cymal-6	Resolution 1.42 Å R-free 0.193
5EE8 Crystal structure of S02030 boronic acid inhibitor complexed to SHV-1 beta-lactamase Deposited 2015-10-22	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 22–286（265 aa）	Not recorded	ZXM 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid × 1 MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20-30% PEG 6000, 100mM Tris pH 7.5, 0.56mM cymal-6	Resolution 1.54 Å R-free 0.175

30 other PDB entries and 30 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BLA1_KLEPN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–265； UniProt 22–286

Beta-lactamase inhibitory protein

Streptomyces clavuligerus

UniProt P35804

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 37–201	Not recorded	Beta-lactamase SHV-1 × 1 （P0AD64）	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；40% ammonium sulfate, 100mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 1.56 Å R-free 0.179

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 3N4I	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1JTG CRYSTAL STRUCTURE OF TEM-1 BETA-LACTAMASE / BETA-LACTAMASE INHIBITOR PROTEIN COMPLEX Deposited 2001-08-20	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.8；pH 8.8	Resolution 1.73 Å R-free 0.205
1JTG CRYSTAL STRUCTURE OF TEM-1 BETA-LACTAMASE / BETA-LACTAMASE INHIBITOR PROTEIN COMPLEX Deposited 2001-08-20	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.8；pH 8.8	Resolution 1.73 Å R-free 0.205
1S0W 1b Lactamse/ b Lactamase Inhibitor Deposited 2004-01-05	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 37–201（165 aa）	Mutation：F1142A	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 7.5；293 K；PEG 8000, Dioxane, pH 7.5, Microbatch, temperature 293K	Resolution 2.30 Å
1S0W 1b Lactamse/ b Lactamase Inhibitor Deposited 2004-01-05	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Mutation：F1142A	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 7.5；293 K；PEG 8000, Dioxane, pH 7.5, Microbatch, temperature 293K	Resolution 2.30 Å
1XXM The modular architecture of protein-protein binding site Deposited 2004-11-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 37–201（165 aa）	Mutation：K74A; F142A; Y143A	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 5；298 K；LiCl; sodium Acetate; PEG 6000, pH 5., Microbatch, temperature 298K	Resolution 1.90 Å R-free 0.247
1XXM The modular architecture of protein-protein binding site Deposited 2004-11-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Mutation：K74A; F142A; Y143A	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions MICROBATCH；pH 5；298 K；LiCl; sodium Acetate; PEG 6000, pH 5., Microbatch, temperature 298K	Resolution 1.90 Å R-free 0.247
2B5R 1B Lactamase / B Lactamase Inhibitor Deposited 2005-09-29	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；298 K；PEG 3350, NH4 Acetate, pH 8.5, Microbatch, temperature 298K	Resolution 1.65 Å R-free 0.222
2B5R 1B Lactamase / B Lactamase Inhibitor Deposited 2005-09-29	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 8.5；298 K；PEG 3350, NH4 Acetate, pH 8.5, Microbatch, temperature 298K	Resolution 1.65 Å R-free 0.222
2G2U Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) complex Deposited 2006-02-16	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；30% Ammonium SO4,25mM cacodylate, 10mM BisTris, 25mM NaCl , pH 6.5, EVAPORATION, temperature 293K	Resolution 1.60 Å R-free 0.186
2G2W Crystal Structure of the SHV D104K Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) complex Deposited 2006-02-16	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；4% PEG 8000, 25mM cacodylate, 10 mM BisTris, 25mM NaCl, pH 6.5, EVAPORATION, temperature 293K	Resolution 1.80 Å R-free 0.222
3C4O Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) E73M/S130K/S146M complex Deposited 2008-01-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Mutation：E109M,S166K,S182M	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；292 K；37.5% Ammonium Sulfate, 100mM Tris HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.70 Å R-free 0.196
3C4P Crystal Structure of the SHV-1 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) E73M complex Deposited 2008-01-30	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Mutation：E109M	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.4；292 K；37.5% Ammonium Sulfate, 100mM Tris HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 292K	Resolution 1.75 Å R-free 0.207
3C7U Structural Insight into the Kinetics and Cp of interactions between TEM-1-Lactamase and BLIP Deposited 2008-02-08	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；298 K；15% PEG 8000, 0.1M Phosphate-Citrate, 0.1M NaCl, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.20 Å R-free 0.232
3C7U Structural Insight into the Kinetics and Cp of interactions between TEM-1-Lactamase and BLIP Deposited 2008-02-08	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；298 K；15% PEG 8000, 0.1M Phosphate-Citrate, 0.1M NaCl, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.20 Å R-free 0.232
3C7V Structural Insight into the Kinetics and Delta-Cp of interactions between TEM-1 Beta-Lactamase and BLIP Deposited 2008-02-08	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；298 K；12% PEG 8000, 0.1M Phosphate-Citrate, 0.1M NaCl, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.07 Å R-free 0.238
3C7V Structural Insight into the Kinetics and Delta-Cp of interactions between TEM-1 Beta-Lactamase and BLIP Deposited 2008-02-08	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.2；298 K；12% PEG 8000, 0.1M Phosphate-Citrate, 0.1M NaCl, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.07 Å R-free 0.238
3E2K Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) Deposited 2008-08-05	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；290 K；20% PEG 8000, 4% ethylene glycol, 100mM citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	Resolution 2.10 Å R-free 0.234
3E2K Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) Deposited 2008-08-05	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；290 K；20% PEG 8000, 4% ethylene glycol, 100mM citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K	Resolution 2.10 Å R-free 0.234
3E2L Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) Deposited 2008-08-05	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；290 K；20% PEG 8000, 6% ethylene glycol, 100mM citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	Resolution 1.87 Å R-free 0.213
3E2L Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) Deposited 2008-08-05	Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；290 K；20% PEG 8000, 6% ethylene glycol, 100mM citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K	Resolution 1.87 Å R-free 0.213
3GMU Crystal Structure of Beta-Lactamse Inhibitory Protein (BLIP) in Apo Form Deposited 2009-03-15	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 37–201（165 aa）	Not recorded	NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；298 K；10 mg/ml protein, 20% saturated ammonium sulfate, 50 mM sodium citrate, pH 5.5, vapor diffusion, temperature 298K	Resolution 1.98 Å R-free 0.229
7S5S CTX-M-15 WT in complex with BLIP WT Deposited 2021-09-11	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；20% w/v PEG3350, 0.2 M NaF, 0.1 M Bis-Tris-propane pH 6.5	Resolution 1.40 Å R-free 0.166
9Q0A CTX-M-14 WT in complex with BLIP E73W Deposited 2025-08-12	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Mutation：E73W	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M calcium chloride, 0.1 M sodium acetate pH 5, 20% (w/v) PEG 6000	Resolution 1.65 Å R-free 0.211
9Q0B CTX-M-15 WT in complex with BLIP E73W Deposited 2025-08-12	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 38–201（164 aa）	Mutation：E73W	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M MES pH 6.5, 25% (w/v) PEG 4000	Resolution 1.58 Å R-free 0.182
9Q0C TEM-1 WT in complex with BLIP E73W Deposited 2025-08-12	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 37–201（165 aa）	Mutation：E73W	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M magnesium chloride, 0.1 M sodium acetate pH 4.6, 25% (w/v) PEG 400	Resolution 1.78 Å R-free 0.215
9Q0C TEM-1 WT in complex with BLIP E73W Deposited 2025-08-12	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 37–201（165 aa）	Mutation：E73W	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M magnesium chloride, 0.1 M sodium acetate pH 4.6, 25% (w/v) PEG 400	Resolution 1.78 Å R-free 0.215

17 other PDB entries and 26 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BLIP_STRCL
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain B； PDBConstruct 1–165； UniProt 37–201

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.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3n4i
Deposition date deposition_date	2010-05-21
Structure title title	Crystal structure of the SHV-1 D104E beta-lactamase/beta-lactamase inhibitor protein (BLIP) complex
Keywords keywords	;beta-lactamase, protein-protein complex, BLIP, SHV-1, HYDROLASE - HYDROLASE INHIBITOR complex, HYDROLASE-HYDROLASE INHIBITOR complex ;; HYDROLASE/HYDROLASE 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	22.81 Å
Radius of gyration Rg (electron density) rg_electron	21.91 Å
Forward intensity I(0) i0	38086600.00
Molecular weight molecular_weight	46428.0 kDa
Excluded volume excluded_volume	57652 Å³
Envelope volume envelope_volume	65599 Å³
Hydration-shell volume shell_volume	24855 Å³
Envelope diameter envelope_diameter	74.8 Å
Shell Rg shell_rg	28.89 Å
Envelope Rg envelope_rg	22.15 Å
Shape Rg shape_rg	21.90 Å
Total Rg total_rg	22.76 Å
Total atoms total_atoms	3260
Residues n_residues	430
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	74.1 Å
Rg (real space) rg_real	22.74 Å
Rg uncertainty (real space) rg_real_error	0.39 Å
I(0) (real space) i0_real	3.8090e+07
I(0) uncertainty (real space) i0_real_error	4.8110e+05
Rg (reciprocal space) rg_reciprocal	22.76 Å
I(0) (reciprocal space) i0_reciprocal	38090000.0000
Solution quality estimate total_estimate	0.7186
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.0 Å
Skewness Skewness skewness	0.275
Kurtosis Kurtosis kurtosis	-0.367
Angular range angular_range	— – 0.3500 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9988000.0000
Real-space data points n_real_points	67
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 1.000; Sysdev: 0.242; Positv: 1.000; Valcen: 1.000; Smooth: 0.993

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Beta-lactamase SHV-1
Molecular weight formula_weight	28921.0 kDa
EC 编号 ec_number	3.5.2.6
Mutation mutation	D104E
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	3622

SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVEYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR

来源 Source

来源生物 organism	Klebsiella pneumoniae
NCBI Class编号 ncbi_taxonomy_id	573
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 polymer

Description description	Beta-lactamase inhibitory protein
Molecular weight formula_weight	17556.5 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B

AGVMTGAKFTQIQFGMTRQQVLDIAGAENCETGGSFGDSIHCRGHAAGDYYAYATFGFTSAAADAKVDSKSQEKLLAPSAPTLTLAKFNQVTVGMTRAQVLATVGQGSCTTWSEYYPAYPSTAGVTLSLSCFDVDGYSSTGFYRGSAHLWFTDGVLQGKRQWDLV

来源 Source

来源生物 organism	Streptomyces clavuligerus
NCBI Class编号 ncbi_taxonomy_id	1901
宿主生物 host_organism	Escherichia coli

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	362

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7. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d3n4ia_
Class class	e — Multi-domain proteins (alpha and beta)
Fold Fold fold	e.3 — beta-lactamase/transpeptidase-like
Superfamily Superfamily superfamily	e.3.1 — beta-lactamase/transpeptidase-like
Family Family family	e.3.1.1 — beta-Lactamase/D-ala carboxypeptidase

Domain ID domain_id	d3n4ib_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.98 — BLIP-like
Superfamily Superfamily superfamily	d.98.1 — beta-lactamase-inhibitor protein, BLIP
Family Family family	d.98.1.1 — beta-lactamase-inhibitor protein, BLIP

CATH v4.4 (3 domains)

Domain ID domain_id	3n4iA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	710 — Beta-lactamase
Homologous superfamily homologous superfamily	10 — DD-peptidase/beta-lactamase superfamily

Domain ID domain_id	3n4iB01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	1450 — Beta-lactamase Inhibitory Protein; Chain:B, domain 1
Homologous superfamily homologous superfamily	10 —

Domain ID domain_id	3n4iB02
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	1450 — Beta-lactamase Inhibitory Protein; Chain:B, domain 1
Homologous superfamily homologous superfamily	10 —

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8. Citations (1)

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Unit-cell length a length_a	127.850 Å
Unit-cell length b length_b	127.850 Å
Unit-cell length c length_c	73.183 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 63
Space-group number int_tables_number	173
Crystal system crystal_system	—

Resolution resolution	1.560 Å
Low-resolution limit resolution_low	36.900 Å
R factor r_factor	0.1710
R_work r_work	0.1700
R_free r_free	0.1790

fit	/app/data/saxs_computation/n4/3n4i/3n4i.fit
pddf	/app/data/pr_computation/n4/3n4i/3n4i.pr.out
profile	/app/data/saxs_computation/n4/3n4i/3n4i.dat

Crystal structure of the SHV-1 D104E beta-lactamase/beta-lactamase inhibitor protein (BLIP) complex

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

Beta-lactamase SHV-1

State in the Current Structure

Other States of the Same Protein in the Database

Beta-lactamase inhibitory protein

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 water

7. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

CATH v4.4 (3 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)