4BB6
 
 | | Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | | Descriptor: | 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide, CHLORIDE ION, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, ... | | Authors: | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | | Deposit date: | 2012-09-20 | | Release date: | 2012-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Free-Wilson and Structural Approaches to Co- Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors
J.Med.Chem., 55, 2012
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3HJ8
 | | Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 4-chlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4-CHLOROBENZENE-1,2-DIOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-21 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts
J.Struct.Biol., 170, 2010
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3HJQ
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 3-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 3-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3HJS
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 4-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3RJO
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1K5H
 | | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | | Authors: | Reuter, K, Sanderbrand, S, Jomaa, H, Wiesner, J, Steinbrecher, I, Beck, E, Hintz, M, Klebe, G, Stubbs, M.T. | | Deposit date: | 2001-10-10 | | Release date: | 2002-02-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis.
J.Biol.Chem., 277, 2002
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7JXT
 | | Ovine COX-1 in complex with the subtype-selective derivative 2a | | Descriptor: | 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ko, Y, Iaselli, M, Miciaccia, M, Friedrich, L, Schneider, G, Scilimati, A, Cingolani, G. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Adv Sci, 8, 2021
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4CM8
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4CM5
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4EJH
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6IKA
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex | | Descriptor: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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6IK9
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.435 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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3HHX
 | | Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BENZENE-1,2,3-TRIOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F. | | Deposit date: | 2009-05-18 | | Release date: | 2010-01-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3HHY
 | | Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with catechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, CATECHOL, CHLORIDE ION, ... | | Authors: | Matera, I, Ferraroni, M, Kolomytseva, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-18 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3AY6
 | | Crystal structure of Bacillus megaterium glucose dehydrogenase 4 A258F mutant in complex with NADH and D-glucose | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, Glucose 1-dehydrogenase 4, ... | | Authors: | Nishioka, T, Yasutake, Y, Nishiya, Y, Tamura, T. | | Deposit date: | 2011-04-29 | | Release date: | 2012-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-guided mutagenesis for the improvement of substrate specificity of Bacillus megaterium glucose 1-dehydrogenase IV
Febs J., 279, 2012
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5OWD
 | | Vitamin D receptor complex | | Descriptor: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Li, W. | | Deposit date: | 2017-08-31 | | Release date: | 2018-02-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities.
Sci Rep, 8, 2018
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5TXN
 | | STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
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5TXP
 | | STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
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4NKB
 | | Crystal Structure of the cryptic polo box (CPB)of ZYG-1 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, ... | | Authors: | Shimanovskaya, E, Dong, G. | | Deposit date: | 2013-11-12 | | Release date: | 2014-08-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the C. elegans ZYG-1 Cryptic Polo Box Suggests a Conserved Mechanism for Centriolar Docking of Plk4 Kinases.
Structure, 22, 2014
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5UGA
 | | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2017-01-07 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
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7EZP
 | | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2021-06-01 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis.
Acs Med.Chem.Lett., 13, 2022
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7EZR
 | | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2021-06-01 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis.
Acs Med.Chem.Lett., 13, 2022
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7EZF
 | | Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2021-06-01 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Discovery of Novel Indole Derivatives as Fructose-1,6-bisphosphatase Inhibitors and X-ray Cocrystal Structures Analysis.
Acs Med.Chem.Lett., 13, 2022
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3I4V
 | | Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 3-chlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 3-chlorobenzene-1,2-diol, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-07-03 | | Release date: | 2010-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3I51
 | | Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with 4,5-dichlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4,5-dichlorobenzene-1,2-diol, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Kolomytseva, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-07-03 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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