4ZZZ
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![BU of 4zzz by Molmil](/molmil-images/mine/4zzz) | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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5A00
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![BU of 5a00 by Molmil](/molmil-images/mine/5a00) | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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5LYM
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5JA0
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![BU of 5ja0 by Molmil](/molmil-images/mine/5ja0) | Crystal structure of human FPPS with allosterically bound FPP | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyl pyrophosphate synthase, PHOSPHATE ION | Authors: | Park, J, Zielinski, M, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2016-04-11 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Human farnesyl pyrophosphate synthase is allosterically inhibited by its own product. Nat Commun, 8, 2017
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4ZZY
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![BU of 4zzy by Molmil](/molmil-images/mine/4zzy) | Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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4TV9
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![BU of 4tv9 by Molmil](/molmil-images/mine/4tv9) | Tubulin-PM060184 complex | Descriptor: | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | Deposit date: | 2014-06-26 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs. Proc.Natl.Acad.Sci.USA, 111, 2014
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4TUY
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![BU of 4tuy by Molmil](/molmil-images/mine/4tuy) | Tubulin-Rhizoxin complex | Descriptor: | (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | Deposit date: | 2014-06-25 | Release date: | 2014-08-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs. Proc.Natl.Acad.Sci.USA, 111, 2014
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8C7K
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6R29
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![BU of 6r29 by Molmil](/molmil-images/mine/6r29) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD cocrystallized with succinylphosphonate | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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6R2A
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![BU of 6r2a by Molmil](/molmil-images/mine/6r2a) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD cocrystallized with succinylphosphonate phosphonoethyl ester (PESP) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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6R2D
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![BU of 6r2d by Molmil](/molmil-images/mine/6r2d) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate phosphonoethyl ester, followed by temperature increase | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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6R2C
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![BU of 6r2c by Molmil](/molmil-images/mine/6r2c) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate phosphonoethyl ester (PESP) | Descriptor: | 4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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6R2B
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![BU of 6r2b by Molmil](/molmil-images/mine/6r2b) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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4TV8
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![BU of 4tv8 by Molmil](/molmil-images/mine/4tv8) | Tubulin-Maytansine complex | Descriptor: | (3beta,4beta,5beta,10beta,11E,13E)-maytansine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | Deposit date: | 2014-06-26 | Release date: | 2014-08-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs. Proc.Natl.Acad.Sci.USA, 111, 2014
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4UNE
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![BU of 4une by Molmil](/molmil-images/mine/4une) | Human insulin B26Phe mutant crystal structure | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, SULFATE ION | Authors: | Zakova, L, Klevtikova, E, Lepsik, M, Collinsova, M, Watson, C.J, Turkenburg, J.P, Jiracek, J, Brzozowski, A.M. | Deposit date: | 2014-05-28 | Release date: | 2014-10-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Human Insulin Analogues Modified at the B26 Site Reveal a Hormone Conformation that is Undetected in the Receptor Complex Acta Crystallogr.,Sect.D, 70, 2014
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3IQ2
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![BU of 3iq2 by Molmil](/molmil-images/mine/3iq2) | Human sorting nexin 7, phox homology (PX) domain | Descriptor: | GLYCEROL, SULFATE ION, Sorting nexin-7 | Authors: | Karlberg, T, Wisniewska, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-08-19 | Release date: | 2009-09-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Human Sorting Nexin 7, Phox Homology (Px) Domain To be Published
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3IHY
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![BU of 3ihy by Molmil](/molmil-images/mine/3ihy) | Human PIK3C3 crystal structure | Descriptor: | Phosphatidylinositol 3-kinase catalytic subunit type 3 | Authors: | Siponen, M.I, Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Moche, M, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-31 | Release date: | 2009-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Human PIK3C3 crystal structure TO BE PUBLISHED
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3IHL
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![BU of 3ihl by Molmil](/molmil-images/mine/3ihl) | Human CTPS2 crystal structure | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CTP synthase 2, PHOSPHATE ION | Authors: | Moche, M, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-30 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Human CTPS2 crystal structure To be Published
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3K2I
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![BU of 3k2i by Molmil](/molmil-images/mine/3k2i) | Human Acyl-coenzyme A thioesterase 4 | Descriptor: | Acyl-coenzyme A thioesterase 4, CHLORIDE ION, NICKEL (II) ION | Authors: | Siponen, M.I, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kraulis, P, Kotenyova, T, Kotzsch, A, Markova, N, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-30 | Release date: | 2009-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human Acyl-coenzyme A thioesterase 4 To be Published
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3HKV
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![BU of 3hkv by Molmil](/molmil-images/mine/3hkv) | Human poly(ADP-ribose) polymerase 10, catalytic fragment in complex with an inhibitor 3-aminobenzamide | Descriptor: | 3-aminobenzamide, PHOSPHATE ION, Poly [ADP-ribose] polymerase 10, ... | Authors: | Karlberg, T, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Kotzsch, A, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-05-26 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human Poly(Adp-Ribose) Polymerase 10, Catalytic Fragment in Complex with an Inhibitor 3-Aminobenzamide To be Published
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3KVH
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![BU of 3kvh by Molmil](/molmil-images/mine/3kvh) | Crystal structure of human protein syndesmos (NUDT16-like protein) | Descriptor: | CHLORIDE ION, GLYCEROL, Protein syndesmos | Authors: | Tresaugues, L, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Kotzsch, A, Kraulis, P, Moche, M, Nielsen, T.K, Nyman, T, Persson, C, Roos, A.K, Schuler, H, Schutz, P, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-11-30 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human protein syndesmos (NUDT16L1) To be Published
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8C3L
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![BU of 8c3l by Molmil](/molmil-images/mine/8c3l) | |
3I35
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![BU of 3i35 by Molmil](/molmil-images/mine/3i35) | Human SH3 domain of protein LASP1 | Descriptor: | LIM and SH3 domain protein 1 | Authors: | Siponen, M.I, Roos, A.K, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Moche, M, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-06-30 | Release date: | 2009-09-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Human SH3 domain of protein LASP1 TO BE PUBLISHED
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4XUW
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![BU of 4xuw by Molmil](/molmil-images/mine/4xuw) | Structure of the hazelnut allergen, Cor a 8 | Descriptor: | Non-specific lipid-transfer protein, PHOSPHATE ION | Authors: | Offermann, L.R, Perdue, M.L, Bublin, M, Pfeifer, S, Dubiela, P, Hoffmann-Sommergruber, K, Chruszcz, M. | Deposit date: | 2015-01-26 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural and Functional Characterization of the Hazelnut Allergen Cor a 8. J.Agric.Food Chem., 63, 2015
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3IHJ
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![BU of 3ihj by Molmil](/molmil-images/mine/3ihj) | Human alanine aminotransferase 2 in complex with PLP | Descriptor: | Alanine aminotransferase 2, PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE | Authors: | Wisniewska, M, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Moche, M, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-30 | Release date: | 2009-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Human glutamate pyruvate transaminase 2 To be Published
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