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1MUI
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BU of 1mui by Molmil
Crystal structure of HIV-1 protease complexed with Lopinavir.
Descriptor: N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease
Authors:Stoll, V, Qin, W, Stewart, K.D, Jakob, C, Park, C, Walter, K, Simmer, R.L, Helfrich, R, Bussiere, D, Kao, J, Kempf, D, Sham, H.L, Norbeck, D.W.
Deposit date:2002-09-23
Release date:2002-10-23
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
1XOG
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BU of 1xog by Molmil
N9 Tern Influenza neuraminidase complexed with a 2,5-Disubstituted tetrahydrofuran-5-carboxylic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID, Neuraminidase, ...
Authors:Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
1XOE
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BU of 1xoe by Molmil
N9 Tern influenza neuraminidase complexed with (2R,4R,5R)-5-(1-Acetylamino-3-methyl-butyl-pyrrolidine-2, 4-dicarobyxylic acid 4-methyl esterdase complexed with
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE, Neuraminidase, ...
Authors:Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
1NI1
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BU of 1ni1 by Molmil
Imidazole and cyanophenyl farnesyl transferase inhibitors
Descriptor: 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ...
Authors:Tong, Y, Lin, N.H, Wang, L, Hasvold, L, Wang, W, Leonard, N, Li, T, Li, Q, Cohen, J, Gu, W.Z, Zhang, H, Stoll, V, Bauch, J, Marsh, K, Rosenberg, S.H, Sham, H.L.
Deposit date:2002-12-20
Release date:2004-04-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 13, 2003
7UFG
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BU of 7ufg by Molmil
Cryo-EM structure of PAPP-A in complex with IGFBP5
Descriptor: Insulin-like growth factor-binding protein 5, Pappalysin-1, ZINC ION
Authors:Judge, R.A, Jain, R, Hao, Q, Ouch, C, Sridar, J, Smith, C.L, Wang, J.C.K, Eaton, D.
Deposit date:2022-03-22
Release date:2022-09-28
Method:ELECTRON MICROSCOPY (3.28 Å)
Cite:Structure of the PAPP-ABP5 complex reveals mechanism of substrate recognition
Nat Commun, 13, 2022
7KMF
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BU of 7kmf by Molmil
Sugar phosphate activation of the stress sensor eIF2B
Descriptor: 6-O-phosphono-beta-D-fructofuranose, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ...
Authors:Nocek, B, Hao, Q, Wong, Y, Stoll, V, Sidrauski, C.
Deposit date:2020-11-02
Release date:2021-07-14
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Sugar phosphate activation of the stress sensor eIF2B.
Nat Commun, 12, 2021
7KMA
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BU of 7kma by Molmil
Crystal structure of eif2Balpha with a ligand.
Descriptor: 6-O-phosphono-alpha-D-mannopyranose, ACETATE ION, Translation initiation factor eIF-2B subunit alpha
Authors:Nocek, B, Hao, Q, Remarcik, C, Stoll, V, Wong, Y, Sidrauski, C.
Deposit date:2020-11-02
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Sugar phosphate activation of the stress sensor eIF2B.
Nat Commun, 12, 2021
3GGX
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BU of 3ggx by Molmil
HIV Protease, pseudo-symmetric inhibitors
Descriptor: V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
Authors:Stoll, V.S.
Deposit date:2009-03-02
Release date:2009-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
J.Med.Chem., 52, 2009
3GGV
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BU of 3ggv by Molmil
HIV Protease, pseudo-symmetric inhibitors
Descriptor: V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
Authors:Stoll, V.S.
Deposit date:2009-03-02
Release date:2009-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
J.Med.Chem., 52, 2009
3GGA
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BU of 3gga by Molmil
HIV Protease inhibitors with pseudo-symmetric cores
Descriptor: V-1 protease, methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate
Authors:Stoll, V.S.
Deposit date:2009-02-27
Release date:2009-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
J.Med.Chem., 52, 2009
3S85
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BU of 3s85 by Molmil
Discovery of New HIV Protease Inhibitors with Potential for Convenient Dosing and Reduced Side Effects: A-790742 and A-792611.
Descriptor: Protease/reverse transcriptase, methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:DeGoey, D.A, Flosi, W.J, Grampovnik, D.J, Flentge, C.A.
Deposit date:2011-05-27
Release date:2012-04-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
J.Med.Chem., 52, 2009
6VGR
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BU of 6vgr by Molmil
Crystal Structure of Human Dipeptidase 3 in Complex with Fab of SC-003
Descriptor: Dipeptidase 3, SC-003 Fab Heavy Chain, SC-003 Fab Light Chain
Authors:Hayashi, K, Longenecker, K.L, Vivona, S.
Deposit date:2020-01-08
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Structure of human DPEP3 in complex with the SC-003 antibody Fab fragment reveals basis for lack of dipeptidase activity.
J.Struct.Biol., 211, 2020
6VGO
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BU of 6vgo by Molmil
Crystal Structure of Human Dipeptidase 3
Descriptor: Dipeptidase 3
Authors:Hayashi, K, Longenecker, K.L, Vivona, S.
Deposit date:2020-01-08
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structure of human DPEP3 in complex with the SC-003 antibody Fab fragment reveals basis for lack of dipeptidase activity.
J.Struct.Biol., 211, 2020
2A4F
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BU of 2a4f by Molmil
Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains.
Descriptor: (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein
Authors:Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
8D8O
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BU of 8d8o by Molmil
Cryo-EM structure of substrate unbound PAPP-A
Descriptor: Pappalysin-1, ZINC ION
Authors:Judge, R.A, Jain, R, Hao, Q, Ouch, C, Sridar, J, Smith, C.L, Wang, J.C.K, Eaton, D.
Deposit date:2022-06-08
Release date:2022-09-28
Method:ELECTRON MICROSCOPY (3.35 Å)
Cite:Structure of the PAPP-ABP5 complex reveals mechanism of substrate recognition
Nat Commun, 13, 2022
3NEW
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BU of 3new by Molmil
p38-alpha complexed with Compound 10
Descriptor: 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14
Authors:Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D.
Deposit date:2010-06-09
Release date:2010-12-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
3O17
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BU of 3o17 by Molmil
Crystal Structure of JNK1-alpha1 isoform
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-20
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
3O2M
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BU of 3o2m by Molmil
Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118)
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2010-07-22
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases.
Acs Chem.Biol., 6, 2011
6XR0
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BU of 6xr0 by Molmil
Crystal Structure of Human Melanotransferrin in complex with SC57.32 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, ...
Authors:Hayashi, K, Longenecker, K.L, Vivona, S.
Deposit date:2020-07-10
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.064 Å)
Cite:Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe.
Sci Rep, 11, 2021
1N95
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BU of 1n95 by Molmil
Aryl Tetrahydrophyridine Inhbitors of Farnesyltranferase: Glycine, Phenylalanine and Histidine Derivatives
Descriptor: 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ...
Authors:Gwaltney II, S.L, O'Conner, S.J, Nelson, L.T, Sullivan, G.M, Imade, H, Wang, W, Hasvold, L, Li, Q, Cohen, J, Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.
Bioorg.Med.Chem.Lett., 13, 2003
1N94
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BU of 1n94 by Molmil
Aryl Tetrahydropyridine Inhbitors of Farnesyltransferase: Glycine, Phenylalanine and Histidine Derivates
Descriptor: 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ...
Authors:Gwaltney II, S.L, O'Connor, S.J, Nelson, L.T, Sullivan, G.M, Imade, H, Wang, W, Hasvold, L, Li, Q, Cohen, J, Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.
Bioorg.Med.Chem.Lett., 13, 2003
1N9A
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BU of 1n9a by Molmil
Farnesyltransferase complex with tetrahydropyridine inhibitors
Descriptor: 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ...
Authors:Gwaltney II, S.L, O'Conner, S.J, Nelson, L.T, Sullivan, G.M, Imade, H, Wang, W, Hasvold, L, Li, Q, Cohen, J, Gu, W.Z.
Deposit date:2002-11-22
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Aryl tetrahydropyridine inhibitors of farnesyltransferase: bioavailable analogues with improved cellular potency.
Bioorg.Med.Chem.Lett., 13, 2003
6Y4M
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BU of 6y4m by Molmil
Structure of Tubulin Tyrosine Ligase in Complex with Tb111
Descriptor: (2~{R})-1-methylpiperidine-2-carboxylic acid, (2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V.
Deposit date:2020-02-21
Release date:2021-03-31
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (3.34 Å)
Cite:Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021
6Y4N
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BU of 6y4n by Molmil
Structure of Tubulin Tyrosine Ligase in Complex with Tb116
Descriptor: (2~{R})-1-methylpiperidine-2-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V.
Deposit date:2020-02-21
Release date:2021-03-31
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (2.852 Å)
Cite:Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis.
J.Org.Chem., 86, 2021

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