4Q23
 
 | | The role of threonine 201 and tyrosine 204 in the human farnesyl pyrophosphate synthase catalytic mechanism and the mode of inhibition by the nitrogen-containing bisphosphonates | | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Tsoumpra, M.K, Muniz, J.R.C, Barnett, B.L, Kwaasi, A.A, Pilka, E.S, Kavanagh, K.L, Evdokimov, A, Walter, R.L, Ebetino, F.H, von Delft, F, Oppermann, U, Russell, R.G.G, Dunford, J.E. | | Deposit date: | 2014-04-05 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The role of threonine 201 and tyrosine 204 in the human farnesyl pyrophosphate synthase catalytic mechanism and the mode of inhibition by the nitrogen-containing bisphosphonates
To be Published
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4OGU
 | | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Tsoumpra, M.K, Barnett, B.L, Muniz, J.R.C, Walter, R.L, Ebetino, F.H, von Delft, F, Russell, R.G.G, Oppermann, U, Dunford, J.E. | | Deposit date: | 2014-01-16 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates
To be Published
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5A3P
 | | Crystal structure of the catalytic domain of human PLU1 (JARID1B). | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Tallant, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-06-02 | | Release date: | 2015-06-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.008 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5A3W
 | | Crystal structure of human PLU-1 (JARID1B) in complex with Pyridine-2, 6-dicarboxylic Acid (PDCA) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-06-03 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5A1F
 | | Crystal structure of the catalytic domain of PLU1 in complex with N-oxalylglycine. | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Srikannathasan, V, Johansson, C, Strain-Damerell, C, Gileadi, C, Szykowska, A, Kupinska, K, Kopec, J, Krojer, T, Steuber, H, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-04-29 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5A3T
 | | Crystal structure of human PLU-1 (JARID1B) in complex with KDM5-C49 (2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl) isonicotinic acid). | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Kopec, J, Strain-Damerell, C, Kupinska, K, BurgessBrown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-06-02 | | Release date: | 2015-06-17 | | Last modified: | 2016-06-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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7OCB
 | | Crystal structure of Spindlin1 in complex with the inhibitor XY49-92B | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2N-[2-(dimethylamino)ethyl]-6-methoxy-4N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine, CHLORIDE ION, ... | | Authors: | Johansson, C, Krojer, T, Park, K, Xiong, Y, Jin, J, Oppermann, U. | | Deposit date: | 2021-04-26 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of Spindlin1 in complex with the inhibitor XY49-92B
To Be Published
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5A7O
 | | Crystal structure of human JMJD2A in complex with compound 42 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A80
 | | Crystal structure of human JMJD2A in complex with compound 40 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-11 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A1L
 | | Crystal structure of JmjC domain of human histone demethylase UTY with S21056a | | Descriptor: | 1,2-ETHANEDIOL, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol, FE (II) ION, ... | | Authors: | Srikannathasan, V, Gileadi, C, Johansson, C, Krojer, T, Tumber, A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Oppermann, U. | | Deposit date: | 2015-05-01 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty with S21056A
To be Published
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1ZX1
 | | Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954 | | Descriptor: | 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, NRH dehydrogenase [quinone] 2, ... | | Authors: | Jansson, A, Wu, X, Kavanagh, K, Kerr, D, Knox, R, Walton, R, Gunther, U, Ludwig, C, Edwards, A, Arrowsmith, C, Sundstrom, M, von Delft, F, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-06-06 | | Release date: | 2005-06-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954
To be Published
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3B7W
 | | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A, with L64P mutation | | Descriptor: | Acyl-coenzyme A synthetase ACSM2A, mitochondrial precursor, CHLORIDE ION, ... | | Authors: | Pilka, E.S, Kochan, G.T, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-10-31 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A.
J.Mol.Biol., 388, 2009
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2YPD
 | | Crystal structure of the Jumonji domain of human Jumonji domain containing 1C protein | | Descriptor: | 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, PROBABLE JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROT EIN 2C, SODIUM ION | | Authors: | Vollmar, M, Johansson, C, Krojer, T, Berridge, G, Burgess-Brown, N, Strain-Damerell, C, Froese, S, Williams, E, Goubin, S, Coutandin, D, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Jumonji Domain of Human Jumonji Domain Containing 1C Protein
To be Published
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2YGW
 | | Crystal structure of human MCD | | Descriptor: | 1,2-ETHANEDIOL, MALONYL-COA DECARBOXYLASE, MITOCHONDRIAL, ... | | Authors: | Vollmar, M, Puranik, S, Krojer, T, Savitsky, P, Allerston, C, Yue, W.W, Chaikuad, A, von Delft, F, Gileadi, O, Kavanagh, K, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U. | | Deposit date: | 2011-04-21 | | Release date: | 2012-02-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Malonyl-Coenzyme a Decarboxylase Provide Insights Into its Catalytic Mechanism and Disease-Causing Mutations.
Structure, 21, 2013
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2YL2
 | | Crystal structure of human acetyl-CoA carboxylase 1, biotin carboxylase (BC) domain | | Descriptor: | ACETYL-COA CARBOXYLASE 1 | | Authors: | Muniz, J.R.C, Froese, D.S, Krysztofinska, E, Vollmar, M, Beltrami, A, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Yue, W.W, Oppermann, U. | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Acetyl-Coa Carboxylase 1, Biotin Carboxylase (Bc) Domain
To be Published
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7R4N
 | | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-methyl-1H-indazole-3-carboxamide, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-08 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
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7R4O
 | | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | | Descriptor: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-08 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
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7R4P
 | | Structure of human hydroxyacid oxidase 1 bound with 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione | | Descriptor: | 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-09 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
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3B7L
 | | Human farnesyl diphosphate synthase complexed with MG and minodronate | | Descriptor: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Farnesyl pyrophosphate synthetase, MAGNESIUM ION | | Authors: | Pilka, E.S, Dunford, J.E, Guo, K, Pike, A.C.W, Kavanagh, K.L, von Delft, F, Ebetino, F.H, Arrowsmith, C.H, Edwards, A.M, Russell, R.G.G, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-10-31 | | Release date: | 2007-11-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human farnesyl diphosphate synthase complexed with MG and minodronate.
TO BE PUBLISHED
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3BPU
 | | Crystal structure of the 3rd PDZ domain of human membrane associated guanylate kinase, C677S and C709S double mutant | | Descriptor: | Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1, ZINC ION | | Authors: | Pilka, E.S, Hozjan, V, Cooper, C, Pike, A.C.W, Elkins, J, Doyle, D.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-12-19 | | Release date: | 2008-01-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the 3rd PDZ domain of human membrane associated guanylate kinase, C677S and C709S double mutant.
To be Published
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3BIC
 | | Crystal structure of human methylmalonyl-CoA mutase | | Descriptor: | CHLORIDE ION, Methylmalonyl-CoA mutase, mitochondrial precursor | | Authors: | Ugochukwu, E, Kochan, G, Pantic, N, Parizotto, E, Pilka, E.S, Pike, A.C.W, Gileadi, O, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-11-30 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of the human GTPase MMAA and vitamin B12-dependent methylmalonyl-CoA mutase and insight into their complex formation.
J.Biol.Chem., 285, 2010
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3C5E
 | | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in complex with ATP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, Acyl-coenzyme A synthetase ACSM2A, ... | | Authors: | Pilka, E.S, Kochan, G.T, Bhatia, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-31 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A.
J.Mol.Biol., 388, 2009
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3BPT
 | | Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin | | Descriptor: | (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID, 3,5,7,3',4'-PENTAHYDROXYFLAVONE, 3-hydroxyisobutyryl-CoA hydrolase | | Authors: | Pilka, E.S, Phillips, C, King, O.N.F, Guo, K, von Delft, F, Pike, A.C.W, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-12-19 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin.
To be Published
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3CYN
 | | The structure of human GPX8 | | Descriptor: | GLYCEROL, Probable glutathione peroxidase 8, SULFATE ION | | Authors: | Kavanagh, K.L, Johansson, C, Yue, W.W, Kochan, G, Pike, A.C.W, Murray, J, Roos, A.K, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Wikstrom, M, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-08-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of human GPX8
To be Published
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3COS
 | | Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Alcohol dehydrogenase 4, ... | | Authors: | Kavanagh, K.L, Shafqat, N, Yue, W, von Delft, F, Bishop, S, Roos, A, Murray, J, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-03-29 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn.
To be Published
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