1YYY
 
 | | Trypsin inhibitors with rigid tripeptidyl aldehydes | | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, CALCIUM ION, TRYPSIN | | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | | Deposit date: | 1998-06-03 | | Release date: | 1999-06-08 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes.
Biochemistry, 37, 1998
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1ZZZ
 | | Trypsin inhibitors with rigid tripeptidyl aldehydes | | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, CALCIUM ION, TRYPSIN | | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | | Deposit date: | 1998-06-02 | | Release date: | 1999-06-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes.
Biochemistry, 37, 1998
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2BKT
 | | crystal structure of renin-pf00257567 complex | | Descriptor: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | | Deposit date: | 2005-02-18 | | Release date: | 2006-04-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2C4F
 | | crystal structure of factor VII.stf complexed with pd0297121 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID, CALCIUM ION, ... | | Authors: | Kohrt, J.T, Zhang, E. | | Deposit date: | 2005-10-18 | | Release date: | 2006-10-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2
Bioorg.Med.Chem.Lett., 16, 2006
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2BKS
 | | crystal structure of Renin-PF00074777 complex | | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | | Deposit date: | 2005-02-18 | | Release date: | 2006-04-05 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2W3I
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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6N33
 | | Crystal structure of fms kinase domain with a small molecular inhibitor, PLX5622 | | Descriptor: | 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor | | Authors: | Zhang, Y. | | Deposit date: | 2018-11-14 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Sustained microglial depletion with CSF1R inhibitor impairs parenchymal plaque development in an Alzheimer's disease model.
Nat Commun, 10, 2019
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6RVK
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)- | | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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8C0Q
 | | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | | Descriptor: | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
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8C0R
 | | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | | Descriptor: | Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
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6RW1
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)- | | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-06-03 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6RVL
 | | Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6RVF
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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2ONE
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5CLU
 | | THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH A SACCHARINE DERIVATIVE | | Descriptor: | (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | D'Ambrosio, K, De Simone, G. | | Deposit date: | 2015-07-16 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases.
Chemistry, 22, 2016
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2W3K
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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6D00
 | | Calcarisporiella thermophila Hsp104 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Calcarisporiella thermophila Hsp104 | | Authors: | Zhang, K, Pintilie, G. | | Deposit date: | 2018-04-09 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of Calcarisporiella thermophila Hsp104 Disaggregase that Antagonizes Diverse Proteotoxic Misfolding Events.
Structure, 27, 2019
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7C13
 | | beta1 domain-swapped structure of monothiol cGrx1(C16S) | | Descriptor: | Glutaredoxin, Peptide methionine sulfoxide reductase MsrA | | Authors: | Lee, K, Hwang, K.Y. | | Deposit date: | 2020-05-02 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Monothiol and dithiol glutaredoxin-1 from clostridium oremlandii: identification of domain-swapped structures by NMR, X-ray crystallography and HDX mass spectrometry.
Iucrj, 7, 2020
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7AZT
 | | X-ray crystallographic structure of (6-4)photolyase from Drosophila melanogaster at room temperature | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, RE11660p | | Authors: | Cellini, A, Wahlgren, W.Y, Henry, L, Westenhoff, S, Pandey, S. | | Deposit date: | 2020-11-17 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | The three-dimensional structure of Drosophila melanogaster (6-4) photolyase at room temperature.
Acta Crystallogr D Struct Biol, 77, 2021
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7AYV
 | | X-ray crystallographic structure of (6-4)photolyase from Drosophila melanogaster at cryogenic temperature | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, RE11660p, ... | | Authors: | Cellini, A, Wahlgren, W.Y, Henry, L, Westenhoff, S. | | Deposit date: | 2020-11-13 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The three-dimensional structure of Drosophila melanogaster (6-4) photolyase at room temperature.
Acta Crystallogr D Struct Biol, 77, 2021
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8A83
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8A6O
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8A6S
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8A6R
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8A6G
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