6WFO
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![BU of 6wfo by Molmil](/molmil-images/mine/6wfo) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WF3
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![BU of 6wf3 by Molmil](/molmil-images/mine/6wf3) | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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1JKX
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![BU of 1jkx by Molmil](/molmil-images/mine/1jkx) | Unexpected formation of an epoxide-derived multisubstrate adduct inhibitor on the active site of GAR transformylase | Descriptor: | N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE, PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE | Authors: | Greasley, S.E, Marsilje, T.H, Cai, H, Baker, S, Benkovic, S.J, Boger, D.L, Wilson, I.A. | Deposit date: | 2001-07-13 | Release date: | 2001-11-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected formation of an epoxide-derived multisubstrate adduct inhibitor on the active site of GAR transformylase. Biochemistry, 40, 2001
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3FW3
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![BU of 3fw3 by Molmil](/molmil-images/mine/3fw3) | Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 4, SULFATE ION, ... | Authors: | Greasley, S.E, Ferre, R.A.A, Paz, R, Wickersham, J. | Deposit date: | 2009-01-16 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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1C2T
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![BU of 1c2t by Molmil](/molmil-images/mine/1c2t) | NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLASE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID. | Descriptor: | 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID, GLYCINAMIDE RIBONUCLEOTIDE, GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Authors: | Greasley, S.E, Yamashita, M.M, Cai, H, Benkovic, S.J, Boger, D.L, Wilson, I.A. | Deposit date: | 1999-07-26 | Release date: | 2000-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid. Biochemistry, 38, 1999
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3JYJ
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![BU of 3jyj by Molmil](/molmil-images/mine/3jyj) | Structure-Based Design of Novel PIN1 Inhibitors (II) | Descriptor: | (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Greasley, S.E, Ferre, R.A. | Deposit date: | 2009-09-21 | Release date: | 2010-04-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (II). Bioorg.Med.Chem.Lett., 20, 2010
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3I6C
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![BU of 3i6c by Molmil](/molmil-images/mine/3i6c) | Structure-Based Design of Novel PIN1 Inhibitors (II) | Descriptor: | 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Greasley, S.E, Ferre, R.A. | Deposit date: | 2009-07-06 | Release date: | 2010-04-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-based design of novel human Pin1 inhibitors (II). Bioorg.Med.Chem.Lett., 20, 2010
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1C3E
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![BU of 1c3e by Molmil](/molmil-images/mine/1c3e) | NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID. | Descriptor: | 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, GLYCINAMIDE RIBONUCLEOTIDE, GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Authors: | Greasley, S.E, Yamashita, M.M, Cai, H, Benkovic, S.J, Boger, D.L, Wilson, I.A. | Deposit date: | 1999-07-27 | Release date: | 1999-12-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid. Biochemistry, 38, 1999
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1RRG
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![BU of 1rrg by Molmil](/molmil-images/mine/1rrg) | NON-MYRISTOYLATED RAT ADP-RIBOSYLATION FACTOR-1 COMPLEXED WITH GDP, DIMERIC CRYSTAL FORM | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RAT ADP-RIBOSYLATION FACTOR-1 | Authors: | Greasley, S.E, Jhoti, H, Bax, B. | Deposit date: | 1995-12-16 | Release date: | 1996-06-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structure of rat ADP-ribosylation factor-1 (ARF-1) complexed to GDP determined from two different crystal forms. Nat.Struct.Biol., 2, 1995
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1RRF
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![BU of 1rrf by Molmil](/molmil-images/mine/1rrf) | NON-MYRISTOYLATED RAT ADP-RIBOSYLATION FACTOR-1 COMPLEXED WITH GDP, MONOMERIC CRYSTAL FORM | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RAT ADP-RIBOSYLATION FACTOR-1 | Authors: | Greasley, S.E, Jhoti, H, Bax, B. | Deposit date: | 1995-12-16 | Release date: | 1996-06-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structure of rat ADP-ribosylation factor-1 (ARF-1) complexed to GDP determined from two different crystal forms. Nat.Struct.Biol., 2, 1995
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3F7B
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![BU of 3f7b by Molmil](/molmil-images/mine/3f7b) | Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | Deposit date: | 2008-11-07 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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3RWP
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![BU of 3rwp by Molmil](/molmil-images/mine/3rwp) | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | Authors: | Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C. | Deposit date: | 2011-05-09 | Release date: | 2011-11-16 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1). J.Med.Chem., 54, 2011
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3SC1
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![BU of 3sc1 by Molmil](/molmil-images/mine/3sc1) | Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | Authors: | Greasley, S.E, Ferre, R.-A, Krauss, M, Cronin, C. | Deposit date: | 2011-06-06 | Release date: | 2011-10-26 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery. J Comput Aided Mol Des, 25, 2011
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4FA6
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![BU of 4fa6 by Molmil](/molmil-images/mine/4fa6) | |
3GAR
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![BU of 3gar by Molmil](/molmil-images/mine/3gar) | A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION | Authors: | Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A. | Deposit date: | 1998-05-13 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A. J.Mol.Biol., 281, 1998
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2GAR
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![BU of 2gar by Molmil](/molmil-images/mine/2gar) | A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION | Authors: | Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A. | Deposit date: | 1998-05-13 | Release date: | 1998-08-12 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A. J.Mol.Biol., 281, 1998
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3OAW
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![BU of 3oaw by Molmil](/molmil-images/mine/3oaw) | |
1MEN
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![BU of 1men by Molmil](/molmil-images/mine/1men) | complex structure of human GAR Tfase and substrate beta-GAR | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, Phosphoribosylglycinamide formyltransferase | Authors: | Zhang, Y, Desharnais, J, Greasley, S.E, Beardsley, G.P, Boger, D.L, Wilson, I.A. | Deposit date: | 2002-08-08 | Release date: | 2002-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR Biochemistry, 41, 2002
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1OZ0
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![BU of 1oz0 by Molmil](/molmil-images/mine/1oz0) | CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. | Descriptor: | 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID, Bifunctional purine biosynthesis protein PURH, PHOSPHATE ION, ... | Authors: | Wolan, D.W, Greasley, S.E, Wall, M.J, Benkovic, S.J, Wilson, I.A. | Deposit date: | 2003-04-07 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of Avian AICAR Transformylase with a Multisubstrate Adduct Inhibitor beta-DADF Identifies the Folate Binding Site. Biochemistry, 42, 2003
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1MEJ
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![BU of 1mej by Molmil](/molmil-images/mine/1mej) | Human Glycinamide Ribonucleotide Transformylase domain at pH 8.5 | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphoribosylglycinamide formyltransferase | Authors: | Zhang, Y, Desharnais, J, Greasley, S.E, Beardsley, G.P, Boger, D.L, Wilson, I.A. | Deposit date: | 2002-08-08 | Release date: | 2002-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR Biochemistry, 41, 2002
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1MEO
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![BU of 1meo by Molmil](/molmil-images/mine/1meo) | human glycinamide ribonucleotide Transformylase at pH 4.2 | Descriptor: | PHOSPHATE ION, Phosphoribosylglycinamide formyltransferase, SULFATE ION | Authors: | Zhang, Y, Desharnais, J, Greasley, S.E, Beardsley, G.P, Boger, D.L, Wilson, I.A. | Deposit date: | 2002-08-08 | Release date: | 2002-12-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR Biochemistry, 41, 2002
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1P4R
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![BU of 1p4r by Molmil](/molmil-images/mine/1p4r) | Crystal Structure of Human ATIC in complex with folate-based inhibitor BW1540U88UD | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-GLUTAMIC ACID, ... | Authors: | Cheong, C.-G, Greasley, S.E, Horton, P.A, Beardsley, G.P, Wilson, I.A. | Deposit date: | 2003-04-23 | Release date: | 2004-03-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates J.Biol.Chem., 279, 2004
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1PL0
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![BU of 1pl0 by Molmil](/molmil-images/mine/1pl0) | Crystal structure of human ATIC in complex with folate-based inhibitor, BW2315U89UC | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID, ... | Authors: | Cheong, C.G, Greasley, S.E, Horton, P.A, Beardsley, G.P, Wilson, I.A. | Deposit date: | 2003-06-06 | Release date: | 2004-04-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structures of Human Bifunctional Enzyme Aminoimidazole-4-carboxamide Ribonucleotide Transformylase/IMP Cyclohydrolase in Complex with Potent Sulfonyl-containing Antifolates. J.Biol.Chem., 279, 2004
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1PKX
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![BU of 1pkx by Molmil](/molmil-images/mine/1pkx) | Crystal Structure of human ATIC in complex with XMP | Descriptor: | Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, XANTHOSINE-5'-MONOPHOSPHATE | Authors: | Wolan, D.W, Cheong, C.G, Greasley, S.E, Wilson, I.A. | Deposit date: | 2003-06-06 | Release date: | 2004-02-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into the Human and Avian IMP Cyclohydrolase Mechanism via Crystal Structures with the Bound XMP Inhibitor. Biochemistry, 43, 2004
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