6N7D
 
 | | Structure of the human JAK1 kinase domain with compound 54 | | Descriptor: | GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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3N34
 | | Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP, produced from 5-fluoro-6-azido-UMP | | Descriptor: | 1,2-ETHANEDIOL, 6-amino-5-fluorouridine 5'-(dihydrogen phosphate), DI(HYDROXYETHYL)ETHER, ... | | Authors: | Liu, Y, Kotra, L.P, Pai, E.F. | | Deposit date: | 2010-05-19 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase complexed with 5-fluoro-6-amino-UMP, produced from 5-fluoro-6-azido-UMP
To be Published
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3GFW
 | | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrolo-pyridin ligand | | Descriptor: | 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK | | Authors: | Filippakopoulos, P, Soundararajan, M, Choi, H, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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1UDV
 | | Crystal structure of the hyperthermophilic archaeal dna-binding protein Sso10b2 at 1.85 A | | Descriptor: | DNA binding protein SSO10b, ZINC ION | | Authors: | Chou, C.-C, Lin, T.-W, Chen, C.-Y, Wang, A.H.J. | | Deposit date: | 2003-05-07 | | Release date: | 2003-08-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of the hyperthermophilic archaeal DNA-binding protein Sso10b2 at a resolution of 1.85 Angstroms
J.BACTERIOL., 185, 2003
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1MLA
 | | THE ESCHERICHIA COLI MALONYL-COA:ACYL CARRIER PROTEIN TRANSACYLASE AT 1.5-ANGSTROMS RESOLUTION. CRYSTAL STRUCTURE OF A FATTY ACID SYNTHASE COMPONENT | | Descriptor: | MALONYL-COENZYME A ACYL CARRIER PROTEIN TRANSACYLASE | | Authors: | Serre, L, Verbree, E.C, Dauter, Z, Stuitje, A.R, Derewenda, Z.S. | | Deposit date: | 1995-01-25 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Escherichia coli malonyl-CoA:acyl carrier protein transacylase at 1.5-A resolution. Crystal structure of a fatty acid synthase component.
J.Biol.Chem., 270, 1995
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4C78
 | | Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | | Descriptor: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | | Authors: | Nguyen, G.T.T, Gertz, M, Weyand, M, Steegborn, C. | | Deposit date: | 2013-09-19 | | Release date: | 2013-11-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Sirt3 Complexes with 4'-Bromo-Resveratrol Reveal Binding Sites and Inhibition Mechanism.
Chem.Biol., 20, 2013
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3NI2
 | | Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-coumarate:CoA ligase, 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine | | Authors: | Hu, Y, Yin, L, Gai, Y, Wang, X.X, Wang, D.C. | | Deposit date: | 2010-06-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of a Populus tomentosa 4-coumarate:CoA ligase shed light on its enzymatic mechanisms
Plant Cell, 22, 2010
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4QU7
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4LUK
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1J6O
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4IIL
 | | Crystal Structure of RfuA (TP0298) of T. pallidum Bound to Riboflavin | | Descriptor: | 1,2-ETHANEDIOL, Membrane lipoprotein TpN38(b), POTASSIUM ION, ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2012-12-20 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Evidence for an ABC-type riboflavin transporter system in pathogenic spirochetes.
MBio, 4, 2013
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6AA5
 | | Crystal structure of MTH1 in complex with 3-isomangostin | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, ... | | Authors: | Yokoyama, T, Kitakami, R, Mizuguchi, M. | | Deposit date: | 2018-07-17 | | Release date: | 2019-03-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Discovery of a new class of MTH1 inhibitor by X-ray crystallographic screening.
Eur J Med Chem, 167, 2019
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1S7G
 | | Structural Basis for the Mechanism and Regulation of Sir2 Enzymes | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, HEXAETHYLENE GLYCOL, ... | | Authors: | Avalos, J.L, Boeke, J.D, Wolberger, C. | | Deposit date: | 2004-01-29 | | Release date: | 2004-03-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the mechanism and regulation of sir2 enzymes
Mol.Cell, 13, 2004
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7L6Z
 | | Crystal Structure of Peptidyl-Prolyl Cis-Trans Isomerasefrom (PpiB) Streptococcus pneumoniae R6 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-24 | | Release date: | 2021-12-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structure of Peptidyl-Prolyl Cis-Trans Isomerasefrom (PpiB) Streptococcus pneumoniae R6
To Be Published
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1ONC
 | | THE REFINED 1.7 ANGSTROMS X-RAY CRYSTALLOGRAPHIC STRUCTURE OF P-30, AN AMPHIBIAN RIBONUCLEASE WITH ANTI-TUMOR ACTIVITY | | Descriptor: | P-30 PROTEIN, SULFATE ION | | Authors: | Mosimann, S.C, Ardelt, W, James, M.N.G. | | Deposit date: | 1993-08-30 | | Release date: | 1994-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Refined 1.7 A X-ray crystallographic structure of P-30 protein, an amphibian ribonuclease with anti-tumor activity.
J.Mol.Biol., 236, 1994
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4AE3
 | | Crystal structure of ammosamide 272:myosin-2 motor domain complex | | Descriptor: | 1,2-ETHANEDIOL, ADP ORTHOVANADATE, AMMOSAMIDE 272, ... | | Authors: | Chinthalapudi, K, Heissler, S.M, Fenical, W, Manstein, D.J. | | Deposit date: | 2012-01-05 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Ammosamide Mediated Myosin Motor Activity Inhibition
To be Published
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1MOL
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2ZKG
 | | Crystal structure of unliganded SRA domain of mouse Np95 | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase UHRF1 | | Authors: | Arita, K, Ariyoshi, M, Tochio, H, Nakamura, Y, Shirakawa, M. | | Deposit date: | 2008-03-19 | | Release date: | 2008-09-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Recognition of hemi-methylated DNA by the SRA protein UHRF1 by a base-flipping mechanism
Nature, 455, 2008
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4QSV
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymidine | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4RC4
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4QUW
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1D5Q
 | | SOLUTION STRUCTURE OF A MINI-PROTEIN REPRODUCING THE CORE OF THE CD4 SURFACE INTERACTING WITH THE HIV-1 ENVELOPE GLYCOPROTEIN | | Descriptor: | CHIMERIC MINI-PROTEIN | | Authors: | Vita, C, Drakopoulou, E, Vizzanova, J, Rochette, S, Martin, L, Menez, A, Roumestand, C, Yang, Y.S, Ylisastigui, L, Benjouad, A, Gluckman, J.C. | | Deposit date: | 1999-10-11 | | Release date: | 2000-10-11 | | Last modified: | 2024-11-20 | | Method: | SOLUTION NMR | | Cite: | Rational engineering of a miniprotein that reproduces the core of the CD4 site interacting with HIV-1 envelope glycoprotein.
Proc.Natl.Acad.Sci.USA, 96, 1999
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4QSQ
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound DMSO | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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3GF1
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2Z2R
 | | Nucleosome assembly proteins I (NAP-1, 74-365) | | Descriptor: | Nucleosome assembly protein | | Authors: | Park, Y.J, Luger, K. | | Deposit date: | 2007-05-25 | | Release date: | 2008-03-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A beta-hairpin comprising the nuclear localization sequence sustains the self-associated states of nucleosome assembly protein 1
J.Mol.Biol., 375, 2008
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