6LKA
 
 | | Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds | | Descriptor: | 3C proteinase, ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Li, P, Wu, S.Q, Xiao, T.Y.C, Li, Y.L, Su, Z.M, Hao, F, Hu, G.P, Hu, J, Lin, F.S, Chen, X.S, Gu, Z.X, He, H.Y, Li, J, Chen, S.H. | | Deposit date: | 2019-12-18 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent.
Bioorg.Med.Chem., 28, 2020
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8A8N
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8A7I
 | | Crystal structure of BRD9 bromodomain in complex with compound EA-89 | | Descriptor: | Bromodomain-containing protein 9, ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide | | Authors: | Faller, M, Zink, F. | | Deposit date: | 2022-06-21 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma.
Blood Cancer J, 12, 2022
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1IRB
 | | CARBOXYLIC ESTER HYDROLASE | | Descriptor: | CALCIUM ION, PHOSPHOLIPASE A2 | | Authors: | Sundaralingam, M. | | Deposit date: | 1997-08-13 | | Release date: | 1997-12-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phospholipase A2 engineering. Deletion of the C-terminus segment changes substrate specificity and uncouples calcium and substrate binding at the zwitterionic interface.
Biochemistry, 35, 1996
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7ZWB
 | | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome.
J.Med.Chem., 66, 2023
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4LA3
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8ABT
 | | Crystal structure of NaLdpA in complex with the product analog Resveratrol | | Descriptor: | RESVERATROL, SULFATE ION, SnoaL-like domain-containing protein | | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2022-07-04 | | Release date: | 2023-02-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ABU
 | | Crystal structure of NaLdpA mutant H97Q in complex with erythro-DGPD | | Descriptor: | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, SnoaL-like domain-containing protein | | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2022-07-04 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.661 Å) | | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ABV
 | | Crystal structure of SpLdpA in complex with erythro-DGPD | | Descriptor: | (1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, GLYCEROL, ... | | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2022-07-04 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ABW
 | | Crystal structure of SpLdpA in complex with threo-DGPD | | Descriptor: | (1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, (1S,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, SULFATE ION, ... | | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2022-07-04 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5IHA
 | | MELK in complex with NVS-MELK8F | | Descriptor: | 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Brazell, T. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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5IHC
 | | MELK in complex with NVS-MELK12B | | Descriptor: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Brazell, T. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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6IET
 | | The crystal structure of TRIM66 PHD-Bromo domain | | Descriptor: | Tripartite motif-containing protein 66, ZINC ION | | Authors: | Chen, J. | | Deposit date: | 2018-09-17 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | TRIM66 reads unmodified H3R2K4 and H3K56ac to respond to DNA damage in embryonic stem cells.
Nat Commun, 10, 2019
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5IH8
 | | MELK in complex with NVS-MELK1 | | Descriptor: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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5IH9
 | | MELK in complex with NVS-MELK8A | | Descriptor: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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4LA2
 | | Crystal structure of dimethylsulphoniopropionate (DMSP) lyase DddQ | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Dimethylsulphoniopropionate (DMSP) lyase DddQ, ZINC ION | | Authors: | Zhang, Y, Li, C. | | Deposit date: | 2013-06-19 | | Release date: | 2014-01-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular insight into bacterial cleavage of oceanic dimethylsulfoniopropionate into dimethyl sulfide
Proc.Natl.Acad.Sci.USA, 111, 2014
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6IEU
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1M2S
 | | Solution Structure of A New Potassium Channels Blocker from the Venom of Chinese Scorpion Buthus martensi Karsch | | Descriptor: | Toxin BmTX3 | | Authors: | Wang, Y, Li, M, Zhang, N, Wu, G, Hu, G, Wu, H. | | Deposit date: | 2002-06-25 | | Release date: | 2004-04-06 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | The solution structure of BmTx3B, a member of the scorpion toxin subfamily alpha-KTx 16
Proteins, 58, 2005
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5C1U
 | | Crystal structure of EV71 3C Proteinase in complex with Compound Xb | | Descriptor: | (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide, 3C proteinase | | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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5C1X
 | | Crystal structure of EV71 3C Proteinase in complex with Compound VIII | | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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5CA1
 | | Crystal structure of T2R-TTL-Nocodazole complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Wang, Y, Yu, Y, Chen, Q, Yang, J. | | Deposit date: | 2015-06-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structures of a diverse set of colchicine binding site inhibitors in complex with tubulin provide a rationale for drug discovery.
Febs J., 283, 2016
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8D95
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5C8Y
 | | Crystal structure of T2R-TTL-Plinabulin complex | | Descriptor: | (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wang, Y, Yu, Y, Chen, Q, Yang, J. | | Deposit date: | 2015-06-26 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | Structures of a diverse set of colchicine binding site inhibitors in complex with tubulin provide a rationale for drug discovery.
Febs J., 283, 2016
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5CA0
 | | Crystal structure of T2R-TTL-Lexibulin complex | | Descriptor: | 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wang, Y, Yu, Y, Chen, Q, Yang, J. | | Deposit date: | 2015-06-29 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structures of a diverse set of colchicine binding site inhibitors in complex with tubulin provide a rationale for drug discovery.
Febs J., 283, 2016
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1PVZ
 | | Solution Structure of BmP07, A Novel Potassium Channel Blocker from Scorpion Buthus martensi Karsch, 15 structures | | Descriptor: | K+ toxin-like peptide | | Authors: | Wu, H, Zhang, N, Wang, Y, Zhang, Q, Ou, L, Li, M, Hu, G. | | Deposit date: | 2003-06-29 | | Release date: | 2004-05-18 | | Last modified: | 2018-06-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of BmKK2, a new potassium channel blocker from the venom of chinese scorpion Buthus martensi Karsch
PROTEINS, 55, 2004
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