2VTN
 
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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1C5H
 | | HYDROGEN BONDING AND CATALYSIS: AN UNEXPECTED EXPLANATION FOR HOW A SINGLE AMINO ACID SUBSTITUTION CAN CHANGE THE PH OPTIMUM OF A GLYCOSIDASE | | Descriptor: | ENDO-1,4-BETA-XYLANASE | | Authors: | Joshi, M.D, Sidhu, G, Pot, I, Brayer, G.D, Withers, S.G, Mcintosh, L.P. | | Deposit date: | 1999-11-24 | | Release date: | 2000-05-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Hydrogen bonding and catalysis: a novel explanation for how a single amino acid substitution can change the pH optimum of a glycosidase.
J.Mol.Biol., 299, 2000
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2ZDP
 | | Crystal structure of IsdI in complex with Cobalt protoporphyrin IX | | Descriptor: | CHLORIDE ION, Heme-degrading monooxygenase isdI, PROTOPORPHYRIN IX CONTAINING CO | | Authors: | Lee, W.C, Reniere, M.L, Skaar, E.P, Murphy, M.E.P. | | Deposit date: | 2007-11-27 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Ruffling of Metalloporphyrins Bound to IsdG and IsdI, Two Heme-degrading Enzymes in Staphylococcus aureus
J.Biol.Chem., 283, 2008
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5CEV
 | | ARGINASE FROM BACILLUS CALDEVELOX, L-LYSINE COMPLEX | | Descriptor: | GUANIDINE, LYSINE, MANGANESE (II) ION, ... | | Authors: | Bewley, M.C, Jeffrey, P.D, Patchett, M.L, Kanyo, Z.F, Baker, E.N. | | Deposit date: | 1999-03-16 | | Release date: | 1999-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of Bacillus caldovelox arginase in complex with substrate and inhibitors reveal new insights into activation, inhibition and catalysis in the arginase superfamily.
Structure Fold.Des., 7, 1999
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2VTQ
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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4XUH
 | | PPARgamma ligand binding domain in complex with sulindac sulfide | | Descriptor: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Puhl, A.C, Polikaporv, I, Webb, P. | | Deposit date: | 2015-01-25 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Mechanisms of peroxisome proliferator activated receptor gamma regulation by non-steroidal anti-inflammatory drugs.
Nucl Recept Signal, 13, 2015
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1T80
 | | Zn-alpha-2-glycoprotein; CHO-ZAG PEG 200 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Zinc-alpha-2-glycoprotein | | Authors: | Delker, S.L, West Jr, A.P, McDermott, L, Kennedy, M.W, Bjorkman, P.J. | | Deposit date: | 2004-05-11 | | Release date: | 2004-12-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic studies of ligand binding by Zn-alpha2-glycoprotein.
J.Struct.Biol., 148, 2004
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8JER
 | | Structure of Acipimox-GPR109A-G protein complex | | Descriptor: | 5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Yadav, M.K, Sarma, P, Chami, M, Banerjee, R, Shukla, A.K. | | Deposit date: | 2023-05-16 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Structure-guided engineering of biased-agonism in the human niacin receptor via single amino acid substitution.
Nat Commun, 15, 2024
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6QBG
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | | Descriptor: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | Deposit date: | 2018-12-21 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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5LG1
 | | Room temperature structure of human IgG4-Fc from crystals analysed in situ | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-4 chain C region | | Authors: | Davies, A.M, Rispens, T, Ooijevaar-de Heer, P, Aalberse, R.C, Sutton, B.J. | | Deposit date: | 2016-07-05 | | Release date: | 2016-12-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Room temperature structure of human IgG4-Fc from crystals analysed in situ.
Mol. Immunol., 81, 2016
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4BXO
 | | Architecture and DNA recognition elements of the Fanconi anemia FANCM- FAAP24 complex | | Descriptor: | 5'-D(*GP*AP*TP*GP*AP*TP*GP*CP*TP*GP*CP)-3', 5'-D(*TP*CP*AP*GP*CP*AP*TP*CP*AP*TP*CP)-3', CALCIUM ION, ... | | Authors: | Coulthard, R, Deans, A, Swuec, P, Bowles, M, Purkiss, A, Costa, A, West, S, McDonald, N. | | Deposit date: | 2013-07-15 | | Release date: | 2013-08-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Architecture and DNA Recognition Elements of the Fanconi Anemia Fancm-Faap24 Complex.
Structure, 21, 2013
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1YD7
 | | Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus | | Descriptor: | 2-keto acid:ferredoxin oxidoreductase subunit alpha, UNKNOWN ATOM OR ION | | Authors: | Horanyi, P, Florence, Q, Zhou, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-12-23 | | Release date: | 2005-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus
To be published
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6PSA
 | | PIE12 D-PEPTIDE AGAINST HIV ENTRY (IN COMPLEX WITH IQN17 Q577R RESISTANCE MUTANT) | | Descriptor: | CHLORIDE ION, IQN17, PIE12 D-peptide | | Authors: | Hill, C.P, Whitby, F.G, Kay, M, Weinstock, M. | | Deposit date: | 2019-07-12 | | Release date: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Characterization of resistance to a potent D-peptide HIV entry inhibitor.
Retrovirology, 16, 2019
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2W73
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3ZX0
 | | NTPDase1 in complex with Heptamolybdate | | Descriptor: | ACETIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 1, ... | | Authors: | Zebisch, M, Schaefer, P, Straeter, N. | | Deposit date: | 2011-08-04 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallographic evidence for a domain motion in rat nucleoside triphosphate diphosphohydrolase (NTPDase) 1.
J. Mol. Biol., 415, 2012
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5MMX
 | | ABA RECEPTOR FROM CITRUS, CSPYL1 | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, CSPYL1_ABA | | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Moreno-Alvero, M. | | Deposit date: | 2016-12-12 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.882 Å) | | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
Mol Plant, 10, 2017
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1OAG
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2WDC
 | | Termus thermophilus Sulfate thiohydrolase SoxB in complex with glycerol | | Descriptor: | ACETATE ION, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Sauve, V, Roversi, P, Leath, K.J, Garman, E.F, Antrobus, R, Lea, S.M, Berks, B.C. | | Deposit date: | 2009-03-24 | | Release date: | 2009-06-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanism for the Hydrolysis of a Sulfur-Sulfur Bond Based on the Crystal Structure of the Thiosulfohydrolase Soxb.
J.Biol.Chem., 284, 2009
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1A0O
 | | CHEY-BINDING DOMAIN OF CHEA IN COMPLEX WITH CHEY | | Descriptor: | CHEA, CHEY, MANGANESE (II) ION | | Authors: | Chinardet, N, Welch, M, Mourey, L, Birck, C, Samama, J.P. | | Deposit date: | 1997-12-05 | | Release date: | 1998-12-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure of the CheY-binding domain of histidine kinase CheA in complex with CheY.
Nat.Struct.Biol., 5, 1998
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2VPW
 | | Polysulfide reductase with bound menaquinone | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, HYPOTHETICAL MEMBRANE SPANNING PROTEIN, IRON/SULFUR CLUSTER, ... | | Authors: | Jormakka, M, Yokoyama, K, Yano, T, Tamakoshi, M, Akimoto, S, Shimamura, T, Curmi, P, Iwata, S. | | Deposit date: | 2008-03-09 | | Release date: | 2008-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular Mechanism of Energy Conservation in Polysulfide Respiration.
Nat.Struct.Mol.Biol., 15, 2008
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2B63
 | | Complete RNA Polymerase II-RNA inhibitor complex | | Descriptor: | 31-MER, DNA-directed RNA polymerase II 13.6 kDa polypeptide, DNA-directed RNA polymerase II 140 kDa polypeptide, ... | | Authors: | Kettenberger, H, Eisenfuehr, A, Brueckner, F, Theis, M, Famulok, M, Cramer, P. | | Deposit date: | 2005-09-30 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structure of an RNA polymerase II-RNA inhibitor complex elucidates transcription regulation by noncoding RNAs
Nat.Struct.Mol.Biol., 13, 2006
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2VPY
 | | Polysulfide reductase with bound quinone inhibitor, pentachlorophenol (PCP) | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, HYPOTHETICAL MEMBRANE SPANNING PROTEIN, IRON/SULFUR CLUSTER, ... | | Authors: | Jormakka, M, Yokoyama, K, Yano, T, Tamakoshi, M, Akimoto, S, Shimamura, T, Curmi, P, Iwata, S. | | Deposit date: | 2008-03-09 | | Release date: | 2008-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular Mechanism of Energy Conservation in Polysulfide Respiration.
Nat.Struct.Mol.Biol., 15, 2008
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4X0S
 | | Hexamer formed by a macrocycle containing a sequence from beta-2-microglobulin (63-69). | | Descriptor: | CHLORIDE ION, ORN-TYR-LEU-LEU-PHI-TYR-VAL-GLU-ORN-LYS-VAL-ALA-MAA-ALA-VAL-LYS, SODIUM ION, ... | | Authors: | Spencer, R.K, Salveson, P.J, Nowick, J.S. | | Deposit date: | 2014-11-23 | | Release date: | 2015-05-06 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.032 Å) | | Cite: | X-ray Crystallographic Structures of Oligomers of Peptides Derived from beta 2-Microglobulin.
J.Am.Chem.Soc., 137, 2015
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5MG2
 | | Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 | | Authors: | Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-11-20 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
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1JNR
 | | Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6 resolution | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Fritz, G, Roth, A, Schiffer, A, Buechert, T, Bourenkov, G, Bartunik, H.D, Huber, H, Stetter, K.O, Kroneck, P.M.H, Ermler, U. | | Deposit date: | 2001-07-25 | | Release date: | 2002-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6-A resolution
Proc.Natl.Acad.Sci.USA, 99, 2002
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