8E1H
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![BU of 8e1h by Molmil](/molmil-images/mine/8e1h) | Asp1 kinase in complex with ADP Mg 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, ADENOSINE-5'-DIPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1I
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![BU of 8e1i by Molmil](/molmil-images/mine/8e1i) | Asp1 kinase in complex with ATP Mg 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, ADENOSINE-5'-TRIPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1S
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![BU of 8e1s by Molmil](/molmil-images/mine/8e1s) | Asp1 kinase in complex with ADPNP Mn IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MANGANESE (II) ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1T
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![BU of 8e1t by Molmil](/molmil-images/mine/8e1t) | Asp1 kinase in complex with ADPNP Mg IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MAGNESIUM ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1J
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![BU of 8e1j by Molmil](/molmil-images/mine/8e1j) | Asp1 kinase in complex with 1,5-IP8 | Descriptor: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1V
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![BU of 8e1v by Molmil](/molmil-images/mine/8e1v) | Asp1 kinase in complex with ADPNP Mg IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MAGNESIUM ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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3UPE
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![BU of 3upe by Molmil](/molmil-images/mine/3upe) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-18 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UQV
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![BU of 3uqv by Molmil](/molmil-images/mine/3uqv) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UUZ
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![BU of 3uuz by Molmil](/molmil-images/mine/3uuz) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-29 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UQO
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![BU of 3uqo by Molmil](/molmil-images/mine/3uqo) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, Cationic trypsin | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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6WZS
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![BU of 6wzs by Molmil](/molmil-images/mine/6wzs) | Fusibacterium ulcerans ZTP riboswitch bound to m-1-pyridinyl AICA | Descriptor: | 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide, Fusibacterium ulcerans ZTP riboswitch, MAGNESIUM ION, ... | Authors: | Pichling, P, Jones, C.P, Ferre-D'Amare, A.R, Tran, B. | Deposit date: | 2020-05-14 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Parallel Discovery Strategies Provide a Basis for Riboswitch Ligand Design. Cell Chem Biol, 27, 2020
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6WZR
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![BU of 6wzr by Molmil](/molmil-images/mine/6wzr) | Fusibacterium ulcerans ZTP riboswitch bound to p-1-pyridinyl AICA | Descriptor: | 5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide, Fusibacterium ulcerans ZTP riboswitch, MAGNESIUM ION, ... | Authors: | Pichling, P, Jones, C.P, Ferre-D'Amare, A.R, Tran, B. | Deposit date: | 2020-05-14 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Parallel Discovery Strategies Provide a Basis for Riboswitch Ligand Design. Cell Chem Biol, 27, 2020
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6XAB
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![BU of 6xab by Molmil](/molmil-images/mine/6xab) | |
6XAD
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![BU of 6xad by Molmil](/molmil-images/mine/6xad) | |
6X9G
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![BU of 6x9g by Molmil](/molmil-images/mine/6x9g) | |
6XL2
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![BU of 6xl2 by Molmil](/molmil-images/mine/6xl2) | |
6X8W
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![BU of 6x8w by Molmil](/molmil-images/mine/6x8w) | |
6X6B
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8B48
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![BU of 8b48 by Molmil](/molmil-images/mine/8b48) | Structure of Lentithecium fluviatile carbohydrate esterase from the CE15 family (LfCE15C) | Descriptor: | Carbohydrate esterase family 15 protein, FORMIC ACID, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scholzen, K, Mazurkewich, S, Poulsen, J.C.N, Larsbrink, J, Lo Leggio, L. | Deposit date: | 2022-09-20 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural and functional investigation of a fungal member of carbohydrate esterase family 15 with potential specificity for rare xylans. Acta Crystallogr D Struct Biol, 79, 2023
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8BHH
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![BU of 8bhh by Molmil](/molmil-images/mine/8bhh) | The crystal structure of a feruloyl esterase C from Fusarium oxysporum in complex with p-coumaric acid | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4'-HYDROXYCINNAMIC ACID, ... | Authors: | Dimarogona, M, Topakas, E, Kosinas, C, Ferousi, C, Nikolaivits, E. | Deposit date: | 2022-10-31 | Release date: | 2023-07-05 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of the Fusarium oxysporum tannase-like feruloyl esterase FaeC in complex with p-coumaric acid provides insight into ligand binding. Febs Lett., 597, 2023
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5VVH
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![BU of 5vvh by Molmil](/molmil-images/mine/5vvh) | Crystal Structure of the Effector Binding Domain of LysR-type Transcriptional Regulator, OccR from Agrobacterium tumefaciens | Descriptor: | FORMIC ACID, Octopine catabolism/uptake operon regulatory protein OccR, SULFATE ION | Authors: | Kim, Y, Chhor, G, Jedrzejczak, R, Winans, S.C, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2017-05-19 | Release date: | 2017-06-21 | Last modified: | 2018-09-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of the Ligand-Binding Domain of a LysR-type Transcriptional Regulator: Transcriptional Activation via a Rotary Switch. Mol. Microbiol., 2018
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8OU3
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![BU of 8ou3 by Molmil](/molmil-images/mine/8ou3) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 8d | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide, Cereblon isoform 4, PHOSPHATE ION, ... | Authors: | Heim, C, Bischof, L, Maiwald, S, Hartmann, M.D. | Deposit date: | 2023-04-21 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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8OU5
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![BU of 8ou5 by Molmil](/molmil-images/mine/8ou5) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11b | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide, Cereblon isoform 4, ZINC ION | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-21 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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8OU4
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![BU of 8ou4 by Molmil](/molmil-images/mine/8ou4) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11a | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide, Cereblon isoform 4, ZINC ION | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-21 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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8OU6
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![BU of 8ou6 by Molmil](/molmil-images/mine/8ou6) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11c | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide, Cereblon isoform 4, PHOSPHATE ION, ... | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-21 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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