4ZS2
| Structural complex of FTO/fluorescein | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase FTO, ... | Authors: | Wang, T, Hong, T, Huang, Y, Yang, C.G, Zhou, X. | Deposit date: | 2015-05-13 | Release date: | 2015-11-04 | Last modified: | 2015-11-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Fluorescein Derivatives as Bifunctional Molecules for the Simultaneous Inhibiting and Labeling of FTO Protein J.Am.Chem.Soc., 137, 2015
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8H6T
| Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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8H6P
| Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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4WG5
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4WG3
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4WG4
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4R4B
| Crystal structure of the anti-hiv-1 antibody 2.2c | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB 2.2C HEAVY CHAIN, FAB 2.2C LIGHT CHAIN, ... | Authors: | McLellan, J.S, Acharya, P, Huang, C.-C, Robinson, J, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4R4H
| Crystal structure of non-neutralizing, A32-like antibody 2.2c in complex with HIV-1 Env gp120 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c, Heavy chain, ... | Authors: | Mclellan, J, Acharya, P, Huang, C.-C, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-17 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4.28 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4U3F
| Cytochrome bc1 complex from chicken with designed inhibitor bound | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CARDIOLIPIN, ... | Authors: | Huang, L.-S, Zhu, X.-L, Yang, G.F, Berry, E.A. | Deposit date: | 2014-07-21 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2312 Å) | Cite: | Rational Design of Highly Potent and Slow-Binding Cytochrome bc1 Inhibitor as Fungicide by Computational Substitution Optimization Sci Rep, 5, 2015
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3KCV
| Structure of formate channel | Descriptor: | Probable formate transporter 1 | Authors: | Wang, Y, Huang, Y, Wang, J, Yan, N, Shi, Y. | Deposit date: | 2009-10-22 | Release date: | 2009-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.198 Å) | Cite: | Structure of the formate transporter FocA reveals a pentameric aquaporin-like channel Nature, 462, 2009
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3KCU
| Structure of formate channel | Descriptor: | 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL, Probable formate transporter 1 | Authors: | Wang, Y, Huang, Y, Wang, J, Yan, N, Shi, Y. | Deposit date: | 2009-10-22 | Release date: | 2009-12-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | Structure of the formate transporter FocA reveals a pentameric aquaporin-like channel Nature, 462, 2009
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4R4N
| Crystal structure of the anti-hiv-1 antibody 2.2c in complex with hiv-1 93ug037 gp120 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c LIGHT CHAIN, Antibody 2.2c heavy CHAIN, ... | Authors: | Acharya, P, Louder, R, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-11-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.56 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4R4F
| Crystal structure of non-neutralizing, A32-like antibody 2.2c in complex with HIV-1 YU2 gp120 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c LIGHT CHAIN, ... | Authors: | Acharya, P, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.514 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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2H60
| Solution Structure of Human Brg1 Bromodomain | Descriptor: | Probable global transcription activator SNF2L4 | Authors: | Shen, W, Xu, C, Zhang, J, Wu, J, Shi, Y. | Deposit date: | 2006-05-30 | Release date: | 2007-02-13 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of human Brg1 bromodomain and its specific binding to acetylated histone tails Biochemistry, 46, 2007
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1D2B
| THE MMP-INHIBITORY, N-TERMINAL DOMAIN OF HUMAN TISSUE INHIBITOR OF METALLOPROTEINASES-1 (N-TIMP-1), SOLUTION NMR, 29 STRUCTURES | Descriptor: | Metalloproteinase inhibitor 1 | Authors: | Wu, B, Arumugam, S, Semenchenko, V, Brew, K, Van Doren, S.R. | Deposit date: | 1999-09-22 | Release date: | 1999-12-22 | Last modified: | 2022-03-23 | Method: | SOLUTION NMR | Cite: | NMR structure of tissue inhibitor of metalloproteinases-1 implicates localized induced fit in recognition of matrix metalloproteinases. J.Mol.Biol., 295, 2000
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4NOM
| Crystal structure of asparaginyl endopeptidase (AEP)/Legumain activated at pH 4.5 | Descriptor: | Legumain | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | Deposit date: | 2013-11-19 | Release date: | 2014-02-19 | Last modified: | 2014-03-19 | Method: | X-RAY DIFFRACTION (2.006 Å) | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage. Cell Res., 24, 2014
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4NOJ
| Crystal structure of the mature form of asparaginyl endopeptidase (AEP)/Legumain activated at pH 3.5 | Descriptor: | Legumain | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | Deposit date: | 2013-11-19 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage. Cell Res., 24, 2014
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4NOL
| Crystal structure of proenzyme asparaginyl endopeptidase (AEP)/Legumain mutant D233A at pH 7.5 | Descriptor: | Legumain | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | Deposit date: | 2013-11-19 | Release date: | 2014-02-19 | Last modified: | 2014-03-19 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage. Cell Res., 24, 2014
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4NOK
| Crystal structure of proenzyme asparaginyl endopeptidase (AEP)/Legumain at pH 7.5 | Descriptor: | Legumain | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | Deposit date: | 2013-11-19 | Release date: | 2014-02-19 | Last modified: | 2014-03-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage. Cell Res., 24, 2014
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4H8W
| Crystal structure of non-neutralizing and ADCC-potent antibody N5-i5 in complex with HIV-1 clade A/E gp120 and sCD4. | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB HEAVY CHAIN OF ADCC AND NON-NEUTRALIZING ANTI-HIV-1 ANTIBODY N5-I5, ... | Authors: | Tolbert, W.D, Acharya, P, Kwong, P.D, Pazgier, M. | Deposit date: | 2012-09-24 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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5W0Q
| CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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5W0F
| CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-30 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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5W0L
| CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
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7C01
| Molecular basis for a potent human neutralizing antibody targeting SARS-CoV-2 RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CB6 heavy chain, CB6 light chain, ... | Authors: | Shi, R, Qi, J, Wang, Q, Gao, F.G, Yan, J. | Deposit date: | 2020-04-29 | Release date: | 2020-05-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | A human neutralizing antibody targets the receptor-binding site of SARS-CoV-2. Nature, 584, 2020
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8XN7
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f | Descriptor: | 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Huang, W.X, Liu, R, Ding, K. | Deposit date: | 2023-12-29 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of 5-aminopyrido[2,3-d]pyrimidin-7(8H)-one derivatives as new hematopoietic progenitor kinase 1 (HPK1) inhibitors. Eur.J.Med.Chem., 269, 2024
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