1O3U
 
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1NMK
 | | The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data | | Descriptor: | (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Kallen, J, Sedrani, R, Wagner, J. | | Deposit date: | 2003-01-10 | | Release date: | 2003-04-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
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1O5F
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, Serine protease hepsin | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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6HCZ
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5GP1
 | | Crystal structure of ZIKV NS5 Methyltransferase in complex with GTP and SAH | | Descriptor: | NICKEL (II) ION, P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE, RNA-directed RNA polymerase NS5, ... | | Authors: | Zhang, C, Jin, T. | | Deposit date: | 2016-07-30 | | Release date: | 2016-12-07 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.444 Å) | | Cite: | Structure of the NS5 methyltransferase from Zika virus and implications in inhibitor design
Biochem. Biophys. Res. Commun., 492, 2017
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6JME
 | | Crystal structure of human DHODH in complex with inhibitor 0946 | | Descriptor: | 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2019-03-08 | | Release date: | 2020-03-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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1O2I
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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1O22
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1O3M
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | Deposit date: | 2003-03-06 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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1O2S
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | Deposit date: | 2003-03-06 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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1O3N
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | Deposit date: | 2003-03-06 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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6JJB
 | | BRD4 in complex with ZZM1 | | Descriptor: | 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | | Deposit date: | 2019-02-25 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis.
J.Med.Chem., 62, 2019
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1O5C
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CITRIC ACID, Urokinase-type plasminogen activator | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA)
J.Mol.Biol., 344, 2004
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1PPH
 | | GEOMETRY OF BINDING OF THE NALPHA-TOSYLATED PIPERIDIDES OF M-AMIDINO-, P-AMIDINO-AND P-GUANIDINO PHENYLALANINE TO THROMBIN AND TRYPSIN: X-RAY CRYSTAL STRUCTURES OF THEIR TRYPSIN COMPLEXES AND MODELING OF THEIR THROMBIN COMPLEXES | | Descriptor: | 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide, CALCIUM ION, SULFATE ION, ... | | Authors: | Bode, W, Turk, D. | | Deposit date: | 1991-10-24 | | Release date: | 1994-01-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Geometry of binding of the N alpha-tosylated piperidides of m-amidino-, p-amidino- and p-guanidino phenylalanine to thrombin and trypsin. X-ray crystal structures of their trypsin complexes and modeling of their thrombin complexes.
FEBS Lett., 287, 1991
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1QMR
 | | BIRCH POLLEN ALLERGEN BET V 1 MUTANT N28T, K32Q, E45S, P108G | | Descriptor: | MAJOR POLLEN ALLERGEN BET V 1-A | | Authors: | Henriksen, A, Holm, J.O, Spangfort, M.D, Gajhede, M. | | Deposit date: | 1999-10-06 | | Release date: | 2000-10-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Allergy vaccine engineering: epitope modulation of recombinant Bet v 1 reduces IgE binding but retains protein folding pattern for induction of protective blocking-antibody responses.
J Immunol., 173, 2004
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5H24
 | | EED in complex with PRC2 allosteric inhibitor compound 8 | | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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5GMM
 | | Crystal structure of human Carbonic anhydrase I in complex with polmacoxib | | Descriptor: | 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide, Carbonic anhydrase 1, ZINC ION | | Authors: | Kim, H.T, Hwang, K.Y. | | Deposit date: | 2016-07-14 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649).
Biochem. Biophys. Res. Commun., 478, 2016
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6JWW
 | | Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613T triple mutant with STZ-DHP | | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase-dihydropteroate synthase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Yuthavong, Y. | | Deposit date: | 2019-04-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Febs J., 287, 2020
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6JWY
 | | Crystal structure of Plasmodium falciparum HPPK-DHPS A437G with SDX-DHP | | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide, 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase-dihydropteroate synthase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Yuthavong, Y. | | Deposit date: | 2019-04-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Febs J., 287, 2020
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1H4G
 | | Oligosaccharide-binding to family 11 xylanases: both covalent intermediate and mutant-product complexes display 2,5B conformations at the active-centre | | Descriptor: | SULFATE ION, XYLANASE, beta-D-xylopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-xylopyranose | | Authors: | Sabini, E, Wilson, K.S, Danielsen, S, Schulein, M, Davies, G.J. | | Deposit date: | 2001-05-11 | | Release date: | 2002-05-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Catalysis and Specificity in Enzymatic Glycoside Hydrolysis: A 2,5B Conformation for the Glycosyl-Enzyme Intermediate Revealed by the Structure of the Bacillus Agaradhaerens Family 11 Xylanase.
Chem.Biol., 6, 1999
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1HH3
 | | Decaplanin first P21-Form | | Descriptor: | 4-epi-vancosamine, DECAPLANIN, GLYCEROL, ... | | Authors: | Lehmann, C, Vertessy, L, Sheldrick, G.M, Dauter, Z, Dauter, M. | | Deposit date: | 2000-12-19 | | Release date: | 2005-07-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structures of Four Crystal Forms of Decaplanin
Helv.Chim.Acta, 86, 2003
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5GOZ
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6HOV
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6HRG
 | | Structure of Igni18, a novel metallo hydrolase from the hyperthermophilic archaeon Ignicoccus hospitalis KIN4/I | | Descriptor: | PHOSPHATE ION, POTASSIUM ION, UPF0173 metal-dependent hydrolase Igni_1254, ... | | Authors: | Smits, S.H, Streit, W.R, Jaeger, K.E, Hoeppner, A. | | Deposit date: | 2018-09-26 | | Release date: | 2019-10-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | A promiscuous ancestral enzyme ́s structure unveils protein variable regions of the highly diverse metallo-beta-lactamase family.
Commun Biol, 4, 2021
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1P57
 | | Extracellular domain of human hepsin | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, Serine protease hepsin | | Authors: | Somoza, J.R, Ho, J.D, Luong, C, Sprengeler, P.A, Mortara, K, Shrader, W.D, Sperandio, D, Chan, H, McGrath, M.E, Katz, B.A. | | Deposit date: | 2003-04-25 | | Release date: | 2004-01-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Structure, 11, 2003
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