7BO6
 
 | | VDR complex with LCA derivative | | Descriptor: | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2021-01-24 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Lithocholic acid-based design of noncalcemic vitamin D receptor agonists.
Bioorg.Chem., 111, 2021
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5HI4
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | Descriptor: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | | Authors: | Liu, S. | | Deposit date: | 2016-01-11 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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1NM6
 | | thrombin in complex with selective macrocyclic inhibitor at 1.8A | | Descriptor: | (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin | | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | | Deposit date: | 2003-01-09 | | Release date: | 2003-09-02 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
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1NT1
 | | thrombin in complex with selective macrocyclic inhibitor | | Descriptor: | (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin | | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | | Deposit date: | 2003-01-28 | | Release date: | 2003-09-02 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
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5HI5
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | Descriptor: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | | Authors: | Liu, S. | | Deposit date: | 2016-01-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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5FOQ
 | | Acetylcholinesterase in complex with C7653 | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
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8IVX
 | | Crystal structure of NRP2 in complex with aNRP2-14 Fab fragment | | Descriptor: | 1,2-ETHANEDIOL, Heavy chain of antibody 14V4 Fab fragment, Light chain of antibody 14V4 Fab fragment, ... | | Authors: | Geng, Y, Zhai, L. | | Deposit date: | 2023-03-29 | | Release date: | 2023-07-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibition of VEGF binding to neuropilin-2 enhances chemosensitivity and inhibits metastasis in triple-negative breast cancer.
Sci Transl Med, 15, 2023
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5H9L
 | | Crystal Structure of LTBP1 in complex with cleaved Leukotriene C4 | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, GLUTATHIONE, Lipocalin AI-4 | | Authors: | Andersen, J.F. | | Deposit date: | 2015-12-28 | | Release date: | 2016-05-11 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure and Ligand-Binding Mechanism of a Cysteinyl Leukotriene-Binding Protein from a Blood-Feeding Disease Vector.
Acs Chem.Biol., 11, 2016
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5HAE
 | | Crystal structure of LTBP1 LTC4 complex collected on an in-house source | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, GLUTATHIONE, Lipocalin AI-4 | | Authors: | Andersen, J.F. | | Deposit date: | 2015-12-30 | | Release date: | 2016-05-11 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Structure and Ligand-Binding Mechanism of a Cysteinyl Leukotriene-Binding Protein from a Blood-Feeding Disease Vector.
Acs Chem.Biol., 11, 2016
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5HZQ
 | | Crystal structure of cellular retinoic acid binding protein 2 (CRABP2)-aryl fluorosulfate covalent conjugate | | Descriptor: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate, Cellular retinoic acid-binding protein 2, GLYCEROL | | Authors: | Chen, W, Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2016-02-02 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Arylfluorosulfates Inactivate Intracellular Lipid Binding Protein(s) through Chemoselective SuFEx Reaction with a Binding Site Tyr Residue.
J.Am.Chem.Soc., 138, 2016
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7CFN
 | | Cryo-EM structure of the INT-777-bound GPBAR-Gs complex | | Descriptor: | (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid, CHOLESTEROL, G-protein coupled bile acid receptor 1, ... | | Authors: | Yang, F, Mao, C, Guo, L, Lin, J, Ming, Q, Xiao, P, Wu, X, Shen, Q, Guo, S, Shen, D, Lu, R, Zhang, L, Huang, S, Ping, Y, Zhang, C, Ma, C, Zhang, K, Liang, X, Shen, Y, Nan, F, Yi, F, Luca, V, Zhou, J, Jiang, C, Sun, J, Xie, X, Yu, X, Zhang, Y. | | Deposit date: | 2020-06-27 | | Release date: | 2020-09-09 | | Last modified: | 2021-04-07 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of GPBAR activation and bile acid recognition.
Nature, 587, 2020
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1MTR
 | | HIV-1 PROTEASE COMPLEXED WITH A CYCLIC PHE-ILE-VAL PEPTIDOMIMETIC INHIBITOR | | Descriptor: | HIV-1 PROTEASE, SULFATE ION, [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO)-2-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Wickramasinghe, W, Begun, J, Martin, J.L. | | Deposit date: | 1996-02-15 | | Release date: | 1996-08-01 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Substrate-based cyclic peptidomimetics of Phe-Ile-Val that inhibit HIV-1 protease using a novel enzyme-binding mode.
J.Am.Chem.Soc., 118, 1996
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5KXB
 | | Wisteria floribunda lectin in complex with GalNAc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Evans, S.V, Haji-Ghassemi, O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Molecular Basis for Recognition of the Cancer Glycobiomarker, LacdiNAc (GalNAc[ beta 14]GlcNAc), by Wisteria floribunda Agglutinin.
J.Biol.Chem., 291, 2016
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1MRL
 | | Crystal structure of streptogramin A acetyltransferase with dalfopristin | | Descriptor: | 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE, Streptogramin A acetyltransferase | | Authors: | Kehoe, L.E, Snidwongse, J, Courvalin, P, Rafferty, J.B, Murray, I.A. | | Deposit date: | 2002-09-18 | | Release date: | 2003-08-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis of Synercid (Quinupristin-Dalfopristin) Resistance in Gram-positive Bacterial Pathogens
J.Biol.Chem., 278, 2003
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5KXC
 | | Wisteria floribunda lectin in complex with GalNAc(beta1-4)GlcNAc (LacdiNAc) at pH 8.5. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Evans, S.V, Haji-Ghassemi, O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Basis for Recognition of the Cancer Glycobiomarker, LacdiNAc (GalNAc[ beta 14]GlcNAc), by Wisteria floribunda Agglutinin.
J.Biol.Chem., 291, 2016
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1MKG
 | | DISULFIDE DEFICIENT MUTANT OF VASCULAR ENDOTHELIAL GROWTH FACTOR A (C57A and C102A) | | Descriptor: | Vascular Endothelial Growth Factor A | | Authors: | Muller, Y.A, Heiring, C, Misselwitz, R, Welfle, K, Welfle, H. | | Deposit date: | 2002-08-29 | | Release date: | 2002-12-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The cystine knot promotes folding and not thermodynamic stability in vascular endothelial growth factor
J.Biol.Chem., 277, 2002
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5FIV
 | | STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR | | Descriptor: | RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A. | | Deposit date: | 1998-12-02 | | Release date: | 1998-12-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
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5KXE
 | | Wisteria floribunda lectin in complex with GalNAc(beta1-4)GlcNAc (LacdiNAc) at pH 4.2 | | Descriptor: | CALCIUM ION, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Evans, S.V, Haji-Ghassemi, O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Molecular Basis for Recognition of the Cancer Glycobiomarker, LacdiNAc (GalNAc[ beta 14]GlcNAc), by Wisteria floribunda Agglutinin.
J.Biol.Chem., 291, 2016
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7DXA
 | | PSII intermediate Psb28-RC47 | | Descriptor: | (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE, ... | | Authors: | Sui, S.F, Shen, J.R, Han, G.Y, Xiao, Y.N, Huang, G.Q. | | Deposit date: | 2021-01-18 | | Release date: | 2021-06-30 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Structural insights into cyanobacterial photosystem II intermediates associated with Psb28 and Tsl0063.
Nat.Plants, 7, 2021
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5LBZ
 | | Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuster, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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1VBD
 | | POLIOVIRUS (TYPE 1, MAHONEY STRAIN) COMPLEXED WITH R78206 | | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | | Authors: | Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M. | | Deposit date: | 1996-01-02 | | Release date: | 1996-07-11 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
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1Y0G
 | | CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI YCEI PROTEIN, STRUCTURAL GENOMICS | | Descriptor: | 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL, Protein yceI | | Authors: | Patskovsky, Y.V, Strokopytov, B, Ramagopal, U, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2004-11-15 | | Release date: | 2004-12-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI YCEI PERIPLASMIC PROTEIN
To be Published
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5ZO7
 | | Kinesin spindle protein Eg5 in complex with STLC-type inhibitor PVEI0138 | | Descriptor: | (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yokoyama, H, Sato, K. | | Deposit date: | 2018-04-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors.
Acs Omega, 3, 2018
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2P3D
 | | Crystal Structure of the multi-drug resistant mutant subtype F HIV protease complexed with TL-3 inhibitor | | Descriptor: | Pol protein, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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2P3A
 | | Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor | | Descriptor: | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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