SAXSdb — 7ljk

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

Beta-lactamase

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 26–289	Mutation：F72Y	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；25% PEG 8,000, 0.1M KsCN, 0.1M Sodium Acetate pH:4.5	Resolution 1.81 Å R-free 0.197
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 26–289	Mutation：F72Y	No other associated polymer	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；25% PEG 8,000, 0.1M KsCN, 0.1M Sodium Acetate pH:4.5	Resolution 1.81 Å R-free 0.197

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 7LJK	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2OV5 Crystal structure of the KPC-2 carbapenemase Deposited 2007-02-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–290（261 aa）	Not recorded	BCN BICINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；16% PEG6000, 0.1M bicine, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.190
2OV5 Crystal structure of the KPC-2 carbapenemase Deposited 2007-02-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–290（261 aa）	Not recorded	BCN BICINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；16% PEG6000, 0.1M bicine, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.190
2OV5 Crystal structure of the KPC-2 carbapenemase Deposited 2007-02-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–290（261 aa）	Not recorded	BCN BICINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；16% PEG6000, 0.1M bicine, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.85 Å R-free 0.190
3E2K Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) Deposited 2008-08-05	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 30–293（264 aa） Fragment：UNP residues 30-293	Mutation：G175S	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 construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 30–293（264 aa） Fragment：UNP residues 30-293	Mutation：G175S	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 construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 30–293（264 aa） Fragment：UNP residues 30-293	Mutation：G175S Non-standard monomer：Yes (specific site not provided by mmCIF)	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 construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 30–293（264 aa） Fragment：UNP residues 30-293	Mutation：G175S Non-standard monomer：Yes (specific site not provided by mmCIF)	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
6J8Q Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-01-21	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–289（264 aa）	Not recorded	BHU [[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 7 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32% to 35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 1.79 Å R-free 0.205
6J8Q Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-01-21	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 26–289（264 aa）	Not recorded	BHU [[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 4 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32% to 35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 1.79 Å R-free 0.205
6J8Q Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-01-21	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 26–289（264 aa）	Not recorded	BHU [[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 2 ACY ACETIC ACID × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32% to 35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 1.79 Å R-free 0.205
6J8Q Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-01-21	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 26–289（264 aa）	Not recorded	BHU [[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 3 ACY ACETIC ACID × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32% to 35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 1.79 Å R-free 0.205
6JN3 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–289（264 aa）	Not recorded	BX6 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.22 Å R-free 0.201
6JN3 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 26–289（264 aa）	Not recorded	BX6 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 3 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.22 Å R-free 0.201
6JN3 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 26–289（264 aa）	Not recorded	BX6 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.22 Å R-free 0.201
6JN3 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 26–289（264 aa）	Not recorded	BX6 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.22 Å R-free 0.201
6JN4 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–289（264 aa）	Not recorded	BX9 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1 ACT ACETATE ION × 1 ACY ACETIC ACID × 2 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000	Resolution 1.90 Å R-free 0.221
6JN4 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 26–289（264 aa）	Not recorded	BX9 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1 ACT ACETATE ION × 1 ACY ACETIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000	Resolution 1.90 Å R-free 0.221
6JN4 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 26–289（264 aa）	Not recorded	BX9 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1 ACT ACETATE ION × 1 ACY ACETIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000	Resolution 1.90 Å R-free 0.221
6JN4 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 26–289（264 aa）	Not recorded	BX9 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1 ACT ACETATE ION × 1 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000	Resolution 1.90 Å R-free 0.221
6JN5 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–289（264 aa）	Not recorded	BXU [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35% (v/v) Polyethylene glycol 8000	Resolution 1.97 Å R-free 0.316
6JN5 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 26–289（264 aa）	Not recorded	BXU [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35% (v/v) Polyethylene glycol 8000	Resolution 1.97 Å R-free 0.316
6JN5 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 26–289（264 aa）	Not recorded	BXU [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35% (v/v) Polyethylene glycol 8000	Resolution 1.97 Å R-free 0.316
6JN5 Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 Deposited 2019-03-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 26–289（264 aa）	Not recorded	BXU [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35% (v/v) Polyethylene glycol 8000	Resolution 1.97 Å R-free 0.316
7E9A Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) Deposited 2021-03-03	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 26–289（264 aa）	Not recorded	J00 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid × 1 ACY ACETIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.25 Å R-free 0.221
7E9A Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) Deposited 2021-03-03	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 26–289（264 aa）	Not recorded	J00 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 4 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.25 Å R-free 0.221
7E9A Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) Deposited 2021-03-03	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 26–289（264 aa）	Not recorded	J00 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid × 1 ACY ACETIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 4 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.25 Å R-free 0.221
7E9A Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) Deposited 2021-03-03	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 26–289（264 aa）	Not recorded	J00 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid × 1 ACY ACETIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5)	Resolution 2.25 Å R-free 0.221
7LK8 Crystal structure of KPC-2 T215P mutant Deposited 2021-02-01	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–289（260 aa）	Mutation：T215P	NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.15；298 K；2.5M NaCl, 0.1M Sodium Acetate pH:5.15	Resolution 1.43 Å R-free 0.186
7LK8 Crystal structure of KPC-2 T215P mutant Deposited 2021-02-01	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–289（260 aa）	Mutation：T215P	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.15；298 K；2.5M NaCl, 0.1M Sodium Acetate pH:5.15	Resolution 1.43 Å R-free 0.186

9 other PDB entries and 29 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q93LQ9_KLEPN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–264； UniProt 26–289 Author chain B； PDBConstruct 1–264； UniProt 26–289

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	7ljk
Deposition date deposition_date	2021-01-29
Structure title title	Crystal structure of the deacylation deficient KPC-2 F72Y mutant
Keywords keywords	KPC, Carbapenemase, Beta-lactamase, Hydrolase, Antibiotic Resistance, Enzyme, Beta-lactam, antibiotics; HYDROLASE
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	29.39 Å
Radius of gyration Rg (electron density) rg_electron	28.94 Å
Forward intensity I(0) i0	51112400.00
Molecular weight molecular_weight	55813.0 kDa
Excluded volume excluded_volume	69760 Å³
Envelope volume envelope_volume	84920 Å³
Hydration-shell volume shell_volume	25043 Å³
Envelope diameter envelope_diameter	100.7 Å
Shell Rg shell_rg	35.07 Å
Envelope Rg envelope_rg	28.87 Å
Shape Rg shape_rg	28.95 Å
Total Rg total_rg	29.50 Å
Total atoms total_atoms	3936
Residues n_residues	526
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	99.0 Å
Rg (real space) rg_real	29.54 Å
Rg uncertainty (real space) rg_real_error	0.78 Å
I(0) (real space) i0_real	5.1110e+07
I(0) uncertainty (real space) i0_real_error	7.4990e+05
Rg (reciprocal space) rg_reciprocal	29.48 Å
I(0) (reciprocal space) i0_reciprocal	51110000.0000
Solution quality estimate total_estimate	0.8384
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	25.6 Å
Skewness Skewness skewness	0.372
Kurtosis Kurtosis kurtosis	-0.684
Angular range angular_range	— – 0.2700 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	21010000.0000
Real-space data points n_real_points	55
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.713; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.780; Smooth: 0.977

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d7ljka_
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.3.1.0 — automated matches

Domain ID domain_id	d7ljkb_
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.3.1.0 — automated matches

CATH v4.4 (2 domains)

Domain ID domain_id	7ljkA01
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	7ljkB01
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

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8. Citations (2)

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Unit-cell length a length_a	34.325 Å
Unit-cell length b length_b	37.310 Å
Unit-cell length c length_c	82.178 Å
Unit-cell angle α angle_alpha	92.43 °
Unit-cell angle β angle_beta	90.41 °
Unit-cell angle γ angle_gamma	94.62 °
Molecules per unit cell Z z_pdb	2

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	triclinic

Resolution resolution	1.810 Å
Low-resolution limit resolution_low	37.150 Å
R factor r_factor	0.1586
R_work r_work	0.1567
R_free r_free	0.1971

Description description	Beta-lactamase
Molecular weight formula_weight	28008.5 kDa
EC 编号 ec_number	3.5.2.6
Mutation mutation	F72Y
Source method src_method	man
Copy count entity_count	2

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4330

Crystal structure of the deacylation deficient KPC-2 F72Y mutant

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

Beta-lactamase

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 (2)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 water

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (2)

9. Files and Curves (10)

Files (7)

Curves (3)

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

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	394

fit	/app/data/saxs_computation/lj/7ljk/7ljk.fit
pddf	/app/data/pr_computation/lj/7ljk/7ljk.pr.out
profile	/app/data/saxs_computation/lj/7ljk/7ljk.dat