3OUJ
 
 | | PHD2 with 2-Oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Egl nine homolog 1, FE (II) ION, ... | | Authors: | Staker, B.L, Arakaki, T.L. | | Deposit date: | 2010-09-14 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
ACS Med Chem Lett, 1, 2010
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1TCS
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6JX9
 | | Structure of Y17107 complexed HPPD | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione, COBALT (II) ION | | Authors: | Lin, H.Y, Yang, G.F. | | Deposit date: | 2019-04-22 | | Release date: | 2020-03-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pyrazole-Isoindoline-1,3-dione Hybrid: A Promising Scaffold for 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 67, 2019
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3R6W
 | | paAzoR1 binding to nitrofurazone | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, GLYCEROL, ... | | Authors: | Ryan, A, Kaplan, K, Laurieri, N, Lowe, E, Sim, E. | | Deposit date: | 2011-03-22 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.085 Å) | | Cite: | Activation of nitrofurazone by azoreductases: multiple activities in one enzyme.
Sci Rep, 1, 2011
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4FIK
 | | Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products | | Descriptor: | 2,4-dihydroxybenzenesulfenic acid, 4,4'-disulfanediyldibenzene-1,3-diol, 4-MERCAPTOBENZENE-1,3-DIOL, ... | | Authors: | Sippel, K.H, Genis, C, Govindasamy, L, Agbandje-McKenna, M, Tripp, B.C, McKenna, R. | | Deposit date: | 2012-06-08 | | Release date: | 2012-06-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II.
J Phys Chem Lett, 1, 2010
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1ABO
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE | | Descriptor: | 3BP-1 SYNTHETIC PEPTIDE, 10 RESIDUES, ABL TYROSINE KINASE, ... | | Authors: | Musacchio, A, Wilmanns, M, Saraste, M. | | Deposit date: | 1995-05-19 | | Release date: | 1995-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-resolution crystal structures of tyrosine kinase SH3 domains complexed with proline-rich peptides.
Nat.Struct.Biol., 1, 1994
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2I3H
 | | Structure of an ML-IAP/XIAP chimera bound to a 4-mer peptide (AVPW) | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, AVPW peptide, ... | | Authors: | Fairbrother, W.J, Franklin, M.C. | | Deposit date: | 2006-08-18 | | Release date: | 2006-09-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs.
Acs Chem.Biol., 1, 2006
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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4V24
 | | Sphingosine kinase 1 in complex with PF-543 | | Descriptor: | ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL | | Authors: | Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A. | | Deposit date: | 2014-10-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
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8VUO
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8VU9
 | | Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 | | Descriptor: | (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2024-01-29 | | Release date: | 2025-05-07 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Development of enhanced HIV-1 non-nucleoside reverse transcriptase inhibitors with improved resistance and pharmacokinetic profiles.
Sci Adv, 11, 2025
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1DOJ
 | | Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUGEN, ... | | Authors: | Recacha, R, Costanzo, M.J, Maryanoff, B.E, Carson, M, DeLucas, L, Chattopadhyay, D. | | Deposit date: | 1999-12-21 | | Release date: | 2000-11-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop.
Acta Crystallogr.,Sect.D, 56, 2000
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4W84
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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7LON
 | | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | | Descriptor: | (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ... | | Authors: | Butrin, A, Zhu, W, Liu, D, Silverman, R. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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7M1R
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7M2L
 | | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. Two of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-03-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution.
To be Published
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5WLO
 | | a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-07-27 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
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4UYD
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2014-08-30 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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7LOM
 | | Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | | Descriptor: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, Ornithine aminotransferase, ... | | Authors: | Butrin, A, Zhu, W, Liu, D, Silverman, R. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021
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5MWL
 | | INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE 2-KINASE FROM M. MUSCULUS IN COMPLEX WITH ATP and IP5 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-pentakisphosphate 2-kinase, MAGNESIUM ION, ... | | Authors: | Franco-Echevarria, E, Sanz-Aparicio, J, Gonzalez, B. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
J. Biol. Chem., 292, 2017
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4UYE
 | | BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide | | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2014-08-30 | | Release date: | 2014-09-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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7M3S
 | | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-03-18 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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4V28
 | | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Man-Man-Methylumbelliferone | | Descriptor: | 1,2-ETHANEDIOL, 7-hydroxy-4-methyl-2H-chromen-2-one, ACETATE ION, ... | | Authors: | Hakki, Z, Bellmaine, S, Thompson, A.J, Speciale, G, Davies, G.J, Williams, S.J. | | Deposit date: | 2014-10-07 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural and Kinetic Dissection of the Endo-Alpha-1,2-Mannanase Activity of Bacterial Gh99 Glycoside Hydrolases from Bacteroides Spp.
Chemistry, 21, 2015
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7LVI
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | | Descriptor: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2021-02-25 | | Release date: | 2021-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
J.Med.Chem., 64, 2021
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7LVH
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE | | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2021-02-25 | | Release date: | 2021-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
J.Med.Chem., 64, 2021
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