1IK3
 
 | | LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID | | Descriptor: | (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID, (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID, 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID, ... | | Authors: | Skrzypczak-Jankun, E, Funk Jr, M.O. | | Deposit date: | 2001-05-01 | | Release date: | 2001-11-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of a purple lipoxygenase.
J.Am.Chem.Soc., 123, 2001
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3ELP
 | | Structure of cystationine gamma lyase | | Descriptor: | Cystathionine gamma-lyase | | Authors: | Sun, Q, Sivaraman, J. | | Deposit date: | 2008-09-23 | | Release date: | 2008-11-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S
J.Biol.Chem., 284, 2009
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6KFU
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3SQC
 | | SQUALENE-HOPENE CYCLASE | | Descriptor: | SQUALENE--HOPENE CYCLASE | | Authors: | Wendt, K.U, Schulz, G.E. | | Deposit date: | 1998-09-04 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The structure of the membrane protein squalene-hopene cyclase at 2.0 A resolution.
J.Mol.Biol., 286, 1999
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6V9S
 | | Structure-based development of subtype-selective orexin 1 receptor antagonists | | Descriptor: | CHOLESTEROL, OLEIC ACID, Orexin receptor type 1,GlgA glycogen synthase chimera, ... | | Authors: | Hellmann, J, Drabek, M, Yin, J, Huebner, H, Kraus, F, Proell, T, Weikert, D, Kolb, P, Rosenbaum, D.M, Gmeiner, P. | | Deposit date: | 2019-12-16 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure-based development of a subtype-selective orexin 1 receptor antagonist.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6TPN
 | | Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution | | Descriptor: | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.608 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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3HWW
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6TPG
 | | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.741 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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1JEO
 | | Crystal Structure of the Hypothetical Protein MJ1247 from Methanococcus jannaschii at 2.0 A Resolution Infers a Molecular Function of 3-Hexulose-6-Phosphate isomerase. | | Descriptor: | CITRIC ACID, HYPOTHETICAL PROTEIN MJ1247 | | Authors: | Martinez-Cruz, L.A, Dreyer, M.K, Boisvert, D.C, Yokota, H, Martinez-Chantar, M.L, Kim, R, Kim, S.H, Berkeley Structural Genomics Center (BSGC) | | Deposit date: | 2001-06-18 | | Release date: | 2002-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of MJ1247 protein from M. jannaschii at 2.0 A resolution infers a molecular function of 3-hexulose-6-phosphate isomerase.
Structure, 10, 2002
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3MO7
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5OVL
 | | crystal structure of MabA bound to NADP+ from M. smegmatis | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] reductase FabG, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Kussau, T, Van Wyk, N, Viljoen, A, Olieric, V, Flipo, M, Kremer, L, Blaise, M. | | Deposit date: | 2017-08-29 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural rearrangements occurring upon cofactor binding in the Mycobacterium smegmatis beta-ketoacyl-acyl carrier protein reductase MabA.
Acta Crystallogr D Struct Biol, 74, 2018
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8A2K
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]phenyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
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5L1R
 | | X-ray Structure of the Substrate-free Cytochrome P450 PntM | | Descriptor: | BICINE, PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase | | Authors: | Duan, L, Jogl, G, Cane, D.E. | | Deposit date: | 2016-07-29 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism.
J.Am.Chem.Soc., 138, 2016
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5L1U
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5L1T
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4HTG
 | | Porphobilinogen Deaminase from Arabidopsis Thaliana | | Descriptor: | 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid, ACETATE ION, Porphobilinogen deaminase, ... | | Authors: | Roberts, A, Gill, R, Hussey, R.J, Erskine, P.T, Cooper, J.B, Wood, S.P, Chrystal, E.J.T, Shoolingin-Jordan, P.M. | | Deposit date: | 2012-11-01 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Insights into the mechanism of pyrrole polymerization catalysed by porphobilinogen deaminase: high-resolution X-ray studies of the Arabidopsis thaliana enzyme.
Acta Crystallogr.,Sect.D, 69, 2013
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5U6X
 | | COX-1:P6 COMPLEX STRUCTURE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Eur J Med Chem, 138, 2017
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4XS7
 | | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis | | Descriptor: | Daunorubicin-doxorubicin polyketide synthase | | Authors: | Jackson, D.R, Valentic, T.R, Tsai, S.C, Patel, A, Mohammed, L, Vasilakis, K, Wattana-amorn, P, Long, P.F, Crump, M.P, Crosby, J. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis
To Be Published
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4XSA
 | | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis | | Descriptor: | Daunorubicin-doxorubicin polyketide synthase | | Authors: | Jackson, D.R, Valentic, T.R, Tsai, S.C, Patel, A, Mohammed, L, Vasilakis, K, Wattana-amorn, P, Long, P.F, Crump, M.P, Crosby, J. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.204 Å) | | Cite: | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis
To Be Published
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4XS9
 | | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis | | Descriptor: | Daunorubicin-doxorubicin polyketide synthase, N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide | | Authors: | Jackson, D.R, Valentic, T.R, Tsai, S.C, Patel, A, Mohammed, L, Vasilakis, K, Wattana-amorn, P, Long, P.F, Crump, M.P, Crosby, J. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis
To Be Published
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4XSB
 | | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis | | Descriptor: | Daunorubicin-doxorubicin polyketide synthase | | Authors: | Jackson, D.R, Valentic, T.R, Tsai, S.C, Patel, A, Mohammed, L, Vasilakis, K, Wattana-amorn, P, Long, P.F, Crump, M.P, Crosby, J. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis
To Be Published
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2E21
 | | Crystal structure of TilS in a complex with AMPPNP from Aquifex aeolicus. | | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, tRNA(Ile)-lysidine synthase | | Authors: | Kuratani, M, Yoshikawa, Y, Sekine, S, Ishii, T, Shibata, R, Bessho, Y, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-11-06 | | Release date: | 2007-11-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of the initial binding of tRNA(Ile) lysidine synthetase TilS with ATP and L-lysine
To be Published
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2E89
 | | Crystal structure of Aquifex aeolicus TilS in a complex with ATP, Magnesium ion, and L-lysine | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, LYSINE, MAGNESIUM ION, ... | | Authors: | Kuratani, M, Yoshikawa, Y, Takahashi, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-01-19 | | Release date: | 2007-11-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of the initial binding of tRNA(Ile) lysidine synthetase TilS with ATP and L-lysine
To be Published
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4ZJ8
 | | Structures of the human OX1 orexin receptor bound to selective and dual antagonists | | Descriptor: | OLEIC ACID, [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone, human OX1R fusion protein to P.abysii glycogen synthase | | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P, Renger, J.J, Rosenbaum, D.M. | | Deposit date: | 2015-04-29 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.751 Å) | | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
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7F3B
 | | cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor. | | Descriptor: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL | | Authors: | Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W. | | Deposit date: | 2021-06-16 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.
Eur.J.Med.Chem., 228, 2022
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