5SGV
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)Cc2ccccc2)c3ccnn3c4ccccc4, micromolar IC50=0.093977 | | Descriptor: | 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SK5
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(N1CCOCC1)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000072 | | Descriptor: | 1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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1YAH
 | | Crystal Structure of Human Liver Carboxylesterase complexed to Etyl Acetate; A Fatty Acid Ethyl Ester Analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CES1 protein, ETHYL ACETATE, ... | | Authors: | Fleming, C.D, Bencahrit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R. | | Deposit date: | 2004-12-17 | | Release date: | 2005-08-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
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4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
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3OQC
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3BQN
 | | LFA-1 I domain bound to inhibitors | | Descriptor: | 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine, Integrin alpha-L | | Authors: | Silvian, L.F. | | Deposit date: | 2007-12-20 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3BRD
 | | CSL (Lag-1) bound to DNA with Lin-12 RAM peptide, P212121 | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*DAP*DAP*DTP*DCP*DTP*DTP*DTP*DCP*DCP*DCP*DAP*DCP*DAP*DGP*DT)-3'), DNA (5'-D(*DTP*DTP*DAP*DCP*DTP*DGP*DTP*DGP*DGP*DGP*DAP*DAP*DAP*DGP*DA)-3'), ... | | Authors: | Wilson, J.J, Kovall, R.A. | | Deposit date: | 2007-12-21 | | Release date: | 2008-04-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | RAM-induced Allostery Facilitates Assembly of a Notch Pathway Active Transcription Complex.
J.Biol.Chem., 283, 2008
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4J5C
 | | Human Cyclophilin D Complexed with an Inhibitor | | Descriptor: | 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | | Deposit date: | 2013-02-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
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6Q9B
 | | CI Membrane Arm focused refinement from Ovine respiratory SC I+III2 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Letts, J.A, Sazanov, L.A. | | Deposit date: | 2018-12-17 | | Release date: | 2019-08-21 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Mol.Cell, 75, 2019
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4PGA
 | | GLUTAMINASE-ASPARAGINASE FROM PSEUDOMONAS 7A | | Descriptor: | AMMONIUM ION, GLUTAMINASE-ASPARAGINASE, SULFATE ION | | Authors: | Jakob, C.G, Lewinski, K, Lacount, M.W, Roberts, J, Lebioda, L. | | Deposit date: | 1997-01-14 | | Release date: | 1997-07-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ion binding induces closed conformation in Pseudomonas 7A glutaminase-asparaginase (PGA): crystal structure of the PGA-SO4(2-)-NH4+ complex at 1.7 A resolution.
Biochemistry, 36, 1997
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3F3K
 | | The structure of uncharacterized protein YKR043C from Saccharomyces cerevisiae. | | Descriptor: | GLYCEROL, Uncharacterized protein YKR043C | | Authors: | Cuff, M, Xu, X, Cui, H, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-10-30 | | Release date: | 2008-12-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and activity of the metal-independent fructose-1,6-bisphosphatase YK23 from Saccharomyces cerevisiae.
J.Biol.Chem., 285, 2010
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4J8M
 | | Aurora A in complex with CD532 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea, Aurora kinase A, ... | | Authors: | Meyerowitz, J.G, Gustafson, W.C, Shokat, K.M, Weiss, W.A. | | Deposit date: | 2013-02-14 | | Release date: | 2014-09-10 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Drugging MYCN through an Allosteric Transition in Aurora Kinase A.
Cancer Cell, 26, 2014
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4J94
 | | Crystal structure of MycP1 from the ESX-1 type VII secretion system | | Descriptor: | Membrane-anchored mycosin mycp1 | | Authors: | Solomonson, M, Wasney, G.A, Watanabe, N, Gruninger, R.J, Prehna, G, Strynadka, N.C.J. | | Deposit date: | 2013-02-15 | | Release date: | 2013-05-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.857 Å) | | Cite: | Structure of the Mycosin-1 Protease from the Mycobacterial ESX-1 Protein Type VII Secretion System.
J.Biol.Chem., 288, 2013
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2X8E
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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5SGW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccccc1)CCC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.256978 | | Descriptor: | 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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2POR
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1BDE
 | | HELICAL STRUCTURE OF POLYPEPTIDES FROM THE C-TERMINAL HALF OF HIV-1 VPR, NMR, 20 STRUCTURES | | Descriptor: | VPR PROTEIN | | Authors: | Yao, S, Azad, A.A, Macreadie, I.G, Norton, R.S. | | Deposit date: | 1998-05-07 | | Release date: | 1998-12-02 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of peptides from HIV-1 Vpr protein that cause membrane permeabilization and growth arrest.
J.Pept.Sci., 4, 1998
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2X8D
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-08 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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3NF1
 | | Crystal structure of the TPR domain of kinesin light chain 1 | | Descriptor: | Kinesin light chain 1 | | Authors: | Tong, Y, Tempel, W, Shen, L, Shen, Y, Nedyalkova, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-06-09 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the TPR domain of kinesin light chain 1
to be published
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2X8I
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Otterbein, L, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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4JJA
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5SF3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(NCc2ccn[nH]2)=O)C(Nc4nc3nc(cn3cc4)c5ccccc5)=O, micromolar IC50=0.0025705 | | Descriptor: | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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6LII
 | | A quinone oxidoreductase | | Descriptor: | Synaptic vesicle membrane protein VAT-1 homolog | | Authors: | Hakoshima, T, Kim, S.-Y, Mori, T. | | Deposit date: | 2019-12-11 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights into vesicle amine transport-1 (VAT-1) as a member of the NADPH-dependent quinone oxidoreductase family.
Sci Rep, 11, 2021
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4I8N
 | | CRYSTAL STRUCTURE of PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN INHIBITOR [(4-{(2S)-2-(1,3-BENZOXAZOL-2-YL)-2-[(4-FLUOROPHENYL)SULFAMOYL]ETHYL}PHENYL)AMINO](OXO)ACETIC ACID | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 1, [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid | | Authors: | Reddy, S.M.V.V.V, Rao, K.N, Subramanya, H. | | Deposit date: | 2012-12-03 | | Release date: | 2012-12-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-Ray Structure of PTP1B in Complex with a New PTP1B Inhibitor.
Protein Pept.Lett., 21, 2014
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7D4B
 | | Crystal structure of 4-1BB in complex with a VHH | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Wang, C. | | Deposit date: | 2020-09-23 | | Release date: | 2021-07-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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