6PJC
 
 | | HIV-1 Protease NL4-3 WT in Complex with LR4-41 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.965 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6OXQ
 | | HIV-1 Protease NL4-3 WT in Complex with UMass8 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXV
 | | HIV-1 Protease NL4-3 WT in Complex with LR-85 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXY
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-19 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OY1
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-26 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXO
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-91 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXP
 | | HIV-1 Protease NL4-3 WT in Complex with UMass3 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXS
 | | HIV-1 Protease NL4-3 WT in Complex with LR-76 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXX
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-18 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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3OC3
 | | Crystal structure of the Mot1 N-terminal domain in complex with TBP | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, HELICASE MOT1, TRANSCRIPTION INITIATION FACTOR TFIID (TFIID-1) | | Authors: | Wollmann, P, Cui, S, Viswanathan, R, Berninghausen, O, Wells, M.N, Moldt, M, Witte, G, Butryn, A, Wendler, P, Beckmann, R, Auble, D.T, Hopfner, K.-P. | | Deposit date: | 2010-08-09 | | Release date: | 2011-07-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure and mechanism of the Swi2/Snf2 remodeller Mot1 in complex with its substrate TBP.
Nature, 475, 2011
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5JBT
 | | Mesotrypsin in complex with cleaved amyloid precursor like protein 2 inhibitor (APLP2) | | Descriptor: | Amyloid-like protein 2, CALCIUM ION, PRSS3 protein, ... | | Authors: | Kayode, O, Wang, R, Pendlebury, D, Soares, A, Radisky, E.S. | | Deposit date: | 2016-04-13 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Acrobatic Substrate Metamorphosis Reveals a Requirement for Substrate Conformational Dynamics in Trypsin Proteolysis.
J. Biol. Chem., 291, 2016
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4WWY
 | | human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | | Deposit date: | 2014-11-12 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates.
J.Biol.Chem., 290, 2015
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4WXV
 | | Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (BPTI) | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | | Deposit date: | 2014-11-14 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates.
J.Biol.Chem., 290, 2015
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7DK2
 | | Crystal structure of SARS-CoV-2 Spike RBD in complex with MW07 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MW07 heavy chain, MW07 light chain, ... | | Authors: | Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M, Chen, S. | | Deposit date: | 2020-11-22 | | Release date: | 2021-12-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Architectural versatility of spike neutralization by a SARS-CoV-2 antibody
To Be Published
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2BBY
 | | DNA-BINDING DOMAIN FROM HUMAN RAP30, NMR, 30 STRUCTURES | | Descriptor: | RAP30 | | Authors: | Groft, C.M, Uljon, S.N, Wang, R, Werner, M.H. | | Deposit date: | 1998-04-27 | | Release date: | 1998-11-25 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural homology between the Rap30 DNA-binding domain and linker histone H5: implications for preinitiation complex assembly.
Proc.Natl.Acad.Sci.USA, 95, 1998
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4DQM
 | | Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity | | Descriptor: | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | Authors: | Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y. | | Deposit date: | 2012-02-16 | | Release date: | 2012-10-03 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
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6CBU
 | | Crystal structure of C4S3: A computationally designed immunogen to target Carbohydrate-Occluded Epitopes on the HIV envelope | | Descriptor: | Acylphosphatase-1, SULFATE ION | | Authors: | Zhu, C, Ke, H.M, Swanstrom, R, Dokholyan, N.V. | | Deposit date: | 2018-02-05 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Rationally designed carbohydrate-occluded epitopes elicit HIV-1 Env-specific antibodies.
Nat Commun, 10, 2019
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6CFE
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5TRG
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide DPLG-2 | | Descriptor: | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, R.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-26 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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5TRS
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2144 | | Descriptor: | N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.083567 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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5TRR
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2169 | | Descriptor: | N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.103 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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5TRY
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2206 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.000008 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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5TS0
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2208 | | Descriptor: | (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name), Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.84679747 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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1VJY
 | | Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor | | Descriptor: | 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE, TGF-beta receptor type I | | Authors: | Gellibert, F, Woolven, J, Fouchet, M.-H, Mathews, N, Goodland, H, Lovegrove, V, Laroze, A, Nguyen, V.-L, Sautet, S, Wang, R, Janson, C, Smith, W, Krysa, G, Boullay, V, de Gouville, A.-C, Huet, S, Hartley, D. | | Deposit date: | 2004-04-07 | | Release date: | 2004-08-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-beta Type I Receptor Inhibitors.
J.Med.Chem., 47, 2004
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7DK0
 | | Crystal structure of SARS-CoV-2 Spike RBD in complex with MW05 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MW05 heavy chain, MW05 light chain, ... | | Authors: | Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M. | | Deposit date: | 2020-11-22 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.199 Å) | | Cite: | Antibody-dependent enhancement (ADE) of SARS-CoV-2 pseudoviral infection requires Fc gamma RIIB and virus-antibody complex with bivalent interaction.
Commun Biol, 5, 2022
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