7B48
 
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273H mutant bound to MQ: R273H-MQ (II) | | Descriptor: | (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4E
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R282W mutant bound to DNA and MQ: R282W-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B46
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (P1) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, ACETATE ION, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4H
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (III) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Degtjarik, O, Rozenberg, H, Diskin-Posner, Y, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B47
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273H mutant bound to MQ: R273H-MQ (I) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4C
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273C mutant bound to MQ: R273C-MQ (II) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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8CF6
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2CEV
 | | ARGINASE FROM BACILLUS CALDEVELOX, NATIVE STRUCTURE AT PH 8.5 | | Descriptor: | GUANIDINE, MANGANESE (II) ION, PROTEIN (ARGINASE) | | Authors: | Bewley, M.C, Jeffrey, P.D, Patchett, M.L, Kanyo, Z.F, Baker, E.N. | | Deposit date: | 1999-03-10 | | Release date: | 1999-04-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of Bacillus caldovelox arginase in complex with substrate and inhibitors reveal new insights into activation, inhibition and catalysis in the arginase superfamily.
Structure Fold.Des., 7, 1999
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6FS1
 | | MCL1 in complex with an indole acid ligand | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Kasmirski, S, Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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5M37
 | | The molecular tweezer CLR01 stabilizes a disordered protein-protein interface | | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, 14-3-3 protein zeta/delta, BENZOIC ACID, ... | | Authors: | Bier, D, Ottmann, C. | | Deposit date: | 2016-10-14 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface.
J. Am. Chem. Soc., 139, 2017
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6YVW
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 | | Descriptor: | 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... | | Authors: | Chowdhury, R, Banerji, B, Schofield, C.J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
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1I9O
 | | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE | | Descriptor: | 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Kim, C.-Y, Chandra, P.P, Jain, A, Christianson, D.W. | | Deposit date: | 2001-03-20 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
J.Am.Chem.Soc., 123, 2001
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1I9Q
 | | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE | | Descriptor: | 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Kim, C.-Y, Chandra, P.P, Jain, A, Christianson, D.W. | | Deposit date: | 2001-03-20 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
J.Am.Chem.Soc., 123, 2001
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2OJT
 | | Structure and mechanism of kainate receptor modulation by anions | | Descriptor: | (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE, BROMIDE ION, Glutamate receptor, ... | | Authors: | Mayer, M.L. | | Deposit date: | 2007-01-14 | | Release date: | 2007-04-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and mechanism of kainate receptor modulation by anions.
Neuron, 53, 2007
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6XAE
 | | SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | | Descriptor: | Nuclear receptor ROR-gamma, trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid | | Authors: | Sack, J.S. | | Deposit date: | 2020-06-04 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.257 Å) | | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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7STA
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1A7X
 | | FKBP12-FK1012 COMPLEX | | Descriptor: | BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER, FKBP12 | | Authors: | Schultz, L.W, Clardy, J. | | Deposit date: | 1998-03-18 | | Release date: | 1998-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical inducers of dimerization: the atomic structure of FKBP12-FK1012A-FKBP12.
Bioorg.Med.Chem.Lett., 8, 1998
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1MRJ
 | | STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS | | Descriptor: | ADENOSINE, ALPHA-TRICHOSANTHIN | | Authors: | Huang, Q, Liu, S, Tang, Y, Jin, S, Wang, Y. | | Deposit date: | 1994-07-01 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Studies on crystal structures, active-centre geometry and depurinating mechanism of two ribosome-inactivating proteins.
Biochem.J., 309, 1995
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3IXS
 | | Ring1B C-terminal domain/RYBP C-terminal domain Complex | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, E3 ubiquitin-protein ligase RING2, ... | | Authors: | Wang, R, Taylor, A.B, Kim, C.A. | | Deposit date: | 2009-09-04 | | Release date: | 2010-08-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Polycomb Group Targeting through Different Binding Partners of RING1B C-Terminal Domain.
Structure, 18, 2010
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1F8B
 | | Native Influenza Virus Neuraminidase in Complex with NEU5AC2EN | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1F8C
 | | Native Influenza Neuraminidase in Complex with 4-amino-2-deoxy-2,3-dehydro-N-neuraminic Acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1F8D
 | | Native Influenza Neuraminidase in Complex with 9-amino-2-deoxy-2,3-dehydro-N-neuraminic Acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1F8E
 | | Native Influenza Neuraminidase in Complex with 4,9-diamino-2-deoxy-2,3-dehydro-N-acetyl-neuraminic Acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, CALCIUM ION, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1KDS
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6FMF
 | | Neuropilin-1 b1 domain in complex with EG01377; 2.8 Angstrom structure | | Descriptor: | (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid, Neuropilin-1, trifluoroacetic acid | | Authors: | Yelland, T, Djordjevic, S, Selwood, D, Zachary, I, Frankel, P. | | Deposit date: | 2018-01-31 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.811 Å) | | Cite: | Small Molecule Neuropilin-1 Antagonists Combine Antiangiogenic and Antitumor Activity with Immune Modulation through Reduction of Transforming Growth Factor Beta (TGF beta ) Production in Regulatory T-Cells.
J. Med. Chem., 61, 2018
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