5OU0
 
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-23 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OUK
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | | Descriptor: | 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.959 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OUJ
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | Descriptor: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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4CK4
 | | Ovine beta-Lactoglobulin at Atomic Resolution | | Descriptor: | ACETATE ION, AMMONIUM ION, BETA_LACTOGLOBULIN-1/B, ... | | Authors: | Kontopidis, G, Nordle, A, Sawyer, L. | | Deposit date: | 2013-12-27 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Ovine Beta-Lactoglobulin at Atomic Resolution
Acta Crystallogr.,Sect.F, 70, 2014
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4JF5
 | | Structure of OXA-23 at pH 4.1 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CITRATE ANION | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2013-02-27 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii.
Chem.Biol., 20, 2013
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2H1V
 | | Crystal structure of the Lys87Ala mutant variant of Bacillus subtilis ferrochelatase | | Descriptor: | Ferrochelatase, MAGNESIUM ION | | Authors: | Hansson, M.D, Karlberg, T, Arys Rahardja, M, Al-Karadaghi, S, Hansson, M. | | Deposit date: | 2006-05-17 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Amino Acid Residues His183 and Glu264 in Bacillus subtilis Ferrochelatase Direct and Facilitate the Insertion of Metal Ion into Protoporphyrin IX
Biochemistry, 46, 2007
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2HLR
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4K0W
 | | X-ray crystal structure of OXA-23 A220 duplication clinical variant | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, Beta-lactamase, ... | | Authors: | Kaitany, K.J, Klinger, N.V, Leonard, D.A, Powers, R.A. | | Deposit date: | 2013-04-04 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structures of the Class D Carbapenemases OXA-23 and OXA-146: Mechanistic Basis of Activity against Carbapenems, Extended-Spectrum Cephalosporins, and Aztreonam.
Antimicrob.Agents Chemother., 57, 2013
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6N6T
 | | OXA-23 mutant F110A/M221A low pH form | | Descriptor: | Beta-lactamase oxa23, CITRATE ANION | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2018-11-27 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases.
Antimicrob. Agents Chemother., 63, 2019
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3PTL
 | | Crystal structure of proteinase K inhibited by a lactoferrin nonapeptide, Lys-Gly-Glu-Ala-Asp-Ala-Leu-Ser-Leu-Asp at 1.3 A resolution. | | Descriptor: | 10-mer peptide from Lactoferrin, Proteinase K | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2010-12-03 | | Release date: | 2010-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of proteinase K inhibited by a lactoferrin nonapeptide, Lys-Gly-Glu-Ala-Asp-Ala-Leu-Ser-Leu-Asp at 1.3 A resolution.
TO BE PUBLISHED
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4NLJ
 | | Crystal structure of sheep beta-lactoglobulin (space group P1) | | Descriptor: | Beta-lactoglobulin-1/B, SULFATE ION | | Authors: | Loch, J.I, Molenda, M, Kopec, M, Swiatek, S, Lewinski, K. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of two crystal forms of sheep beta-lactoglobulin with EF-loop in closed conformation
Biopolymers, 101, 2014
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2IKG
 | | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | | Descriptor: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2006-10-02 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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2HLQ
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4WEV
 | | Crystal structure of human AKR1B10 complexed with NADP+ and sulindac | | Descriptor: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A. | | Deposit date: | 2014-09-11 | | Release date: | 2015-01-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.453 Å) | | Cite: | Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
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2IKI
 | | Human aldose reductase complexed with halogenated IDD-type inhibitor | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2006-10-02 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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5AX0
 | | Crystal Structure of the Cell-Free Synthesized Membrane Protein, Acetabularia Rhodopsin I, at 1.52 angstrom | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DECANE, DODECANE, ... | | Authors: | Furuse, M, Hosaka, T, Kimura-Someya, T, Yokoyama, S, Shirouzu, M. | | Deposit date: | 2015-07-10 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.521 Å) | | Cite: | Structural basis for the slow photocycle and late proton release in Acetabularia rhodopsin I from the marine plant Acetabularia acetabulum
Acta Crystallogr.,Sect.D, 71, 2015
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6N6U
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2IKH
 | | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID | | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2006-10-02 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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2IKJ
 | | Human aldose reductase complexed with nitro-substituted IDD-type inhibitor | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2006-10-02 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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6N6V
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5AWZ
 | | Crystal Structure of the Cell-Free Synthesized Membrane Protein, Acetabularia Rhodopsin I, at 1.57 angstrom | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DECANE, DODECANE, ... | | Authors: | Furuse, M, Hosaka, T, Kimura-Someya, T, Yokoyama, S, Shirouzu, M. | | Deposit date: | 2015-07-10 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structural basis for the slow photocycle and late proton release in Acetabularia rhodopsin I from the marine plant Acetabularia acetabulum
Acta Crystallogr.,Sect.D, 71, 2015
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4GAB
 | | Human AKR1B10 mutant V301L complexed with NADP+ and fidarestat | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldo-keto reductase family 1 member B10, CHLORIDE ION, ... | | Authors: | Cousido-Siah, A, Ruiz Figueras, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2012-07-25 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5971 Å) | | Cite: | X-ray structure of the V301L aldo-keto reductase 1B10 complexed with NADP(+) and the potent aldose reductase inhibitor fidarestat: Implications for inhibitor binding and selectivity.
Chem.Biol.Interact, 202, 2013
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3CE6
 | | Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and adenosine | | Descriptor: | ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-28 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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4K0X
 | | X-ray Crystal Structure of OXA-23 from Acinetobacter baumannii | | Descriptor: | BICARBONATE ION, Beta-lactamase | | Authors: | Klinger, N.V, Ramey, M.E, Leonard, D.A, Powers, R.A. | | Deposit date: | 2013-04-04 | | Release date: | 2013-08-07 | | Last modified: | 2013-10-23 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structures of the Class D Carbapenemases OXA-23 and OXA-146: Mechanistic Basis of Activity against Carbapenems, Extended-Spectrum Cephalosporins, and Aztreonam.
Antimicrob.Agents Chemother., 57, 2013
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5Z4V
 | | Crystal structure of the sheep signalling glycoprotein (SPS-40) complex with 2-methyl-2-4-pentanediol at 1.65A resolution reveals specific binding characteristics of SPS-40 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase-3-like protein 1 | | Authors: | Sharma, P, Singh, P.K, Singh, N, Sharma, S, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2018-01-15 | | Release date: | 2018-02-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the sheep signalling glycoprotein (SPS-40) complex with 2-methyl-2-4-pentanediol at 1.65A resolution reveals specific binding characteristics of SPS-40
To Be Published
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