3TV4
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![BU of 3tv4 by Molmil](/molmil-images/mine/3tv4) | Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor | Descriptor: | N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Selby, L.T, Wu, W.-I. | Deposit date: | 2011-09-19 | Release date: | 2011-10-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. ACS Med Chem Lett, 2, 2011
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6C6R
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6C6P
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![BU of 6c6p by Molmil](/molmil-images/mine/6c6p) | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Padyana, A.K, Jin, L. | Deposit date: | 2018-01-19 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun, 10, 2019
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6C6N
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4CK5
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![BU of 4ck5 by Molmil](/molmil-images/mine/4ck5) | Pseudo-atomic model of microtubule-bound human kinesin-5 motor domain in the ADP state, based on cryo-electron microscopy experiment. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Goulet, A, Major, J, Jun, Y, Gross, S, Rosenfeld, S, Moores, C. | Deposit date: | 2013-12-30 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (10 Å) | Cite: | Comprehensive Structural Model of the Mechanochemical Cycle of a Mitotic Motor Highlights Molecular Adaptations in the Kinesin Family. Proc.Natl.Acad.Sci.USA, 111, 2014
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4CK6
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![BU of 4ck6 by Molmil](/molmil-images/mine/4ck6) | Pseudo-atomic model of microtubule-bound human kinesin-5 motor domain in the ADP.AlFx state, based on cryo-electron microscopy experiment. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Goulet, A, Major, J, Jun, Y, Gross, S, Rosenfeld, S, Moores, C. | Deposit date: | 2013-12-30 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Comprehensive Structural Model of the Mechanochemical Cycle of a Mitotic Motor Highlights Molecular Adaptations in the Kinesin Family. Proc.Natl.Acad.Sci.USA, 111, 2014
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4CK7
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![BU of 4ck7 by Molmil](/molmil-images/mine/4ck7) | Pseudo-atomic model of microtubule-bound human kinesin-5 motor domain in presence of adp.alfx (NECK-LINKER IN ITS DISCONNECTED CONFORMATION, based on cryo-electron microscopy experiment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Goulet, A, Major, J, Jun, Y, Gross, S, Rosenfeld, S, Moores, C. | Deposit date: | 2013-12-30 | Release date: | 2014-02-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Comprehensive Structural Model of the Mechanochemical Cycle of a Mitotic Motor Highlights Molecular Adaptations in the Kinesin Family. Proc.Natl.Acad.Sci.USA, 111, 2014
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6ECK
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![BU of 6eck by Molmil](/molmil-images/mine/6eck) | Pyruvate Kinase Isoform L-type with phosphorylated Ser113 (pS113) in complex with FBP | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, CITRATE ANION, ... | Authors: | Padyana, A, Tong, S. | Deposit date: | 2018-08-08 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Distinct Hepatic PKA and CDK Signaling Pathways Control Activity-Independent Pyruvate Kinase Phosphorylation and Hepatic Glucose Production. Cell Rep, 29, 2019
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1BNU
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![BU of 1bnu by Molmil](/molmil-images/mine/1bnu) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNW
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![BU of 1bnw by Molmil](/molmil-images/mine/1bnw) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNM
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![BU of 1bnm by Molmil](/molmil-images/mine/1bnm) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-05-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNT
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![BU of 1bnt by Molmil](/molmil-images/mine/1bnt) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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6ECH
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![BU of 6ech by Molmil](/molmil-images/mine/6ech) | Pyruvate Kinase Isoform L-type with phosphorylated Ser12 (pS12) in complex with FBP | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Padyana, A, Tong, S. | Deposit date: | 2018-08-07 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Distinct Hepatic PKA and CDK Signaling Pathways Control Activity-Independent Pyruvate Kinase Phosphorylation and Hepatic Glucose Production. Cell Rep, 29, 2019
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1BN3
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![BU of 1bn3 by Molmil](/molmil-images/mine/1bn3) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-31 | Release date: | 1999-05-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNN
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![BU of 1bnn by Molmil](/molmil-images/mine/1bnn) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-05-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BN4
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![BU of 1bn4 by Molmil](/molmil-images/mine/1bn4) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-31 | Release date: | 1999-05-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BN1
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![BU of 1bn1 by Molmil](/molmil-images/mine/1bn1) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE), ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-31 | Release date: | 1999-05-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNQ
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![BU of 1bnq by Molmil](/molmil-images/mine/1bnq) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1BNV
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![BU of 1bnv by Molmil](/molmil-images/mine/1bnv) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-02-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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1A42
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![BU of 1a42 by Molmil](/molmil-images/mine/1a42) | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH BRINZOLAMIDE | Descriptor: | (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Christianson, D.W. | Deposit date: | 1998-02-10 | Release date: | 1999-03-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination. Protein Sci., 7, 1998
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7RWG
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![BU of 7rwg by Molmil](/molmil-images/mine/7rwg) | "Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | Descriptor: | (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RW5
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![BU of 7rw5 by Molmil](/molmil-images/mine/7rw5) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 1 | Descriptor: | (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RWH
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![BU of 7rwh by Molmil](/molmil-images/mine/7rwh) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RW7
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![BU of 7rw7 by Molmil](/molmil-images/mine/7rw7) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7M4T
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![BU of 7m4t by Molmil](/molmil-images/mine/7m4t) | Menin bound to M-1121 | Descriptor: | Menin, methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate, praseodymium triacetate | Authors: | Stuckey, J. | Deposit date: | 2021-03-22 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression. J.Med.Chem., 64, 2021
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