8FUR
 
 | | Crystal structure of human IDO1 with compound 11 | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea | | Authors: | Critton, D.A, Lewis, H.A. | | Deposit date: | 2023-01-18 | | Release date: | 2023-04-26 | | Last modified: | 2023-05-03 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1.
Bioorg.Med.Chem.Lett., 88, 2023
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8FE8
 | | Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile, Reverse transcriptase p51, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors.
Commun Chem, 6, 2023
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1ZUC
 | | Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget | | Descriptor: | 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE, Progesterone receptor, SULFATE ION | | Authors: | Zhang, Z, Olland, A.M, Zhu, Y, Cohen, J, Berrodin, T, Chippari, S, Appavu, C, Li, S, Wilhem, J, Chopra, R, Fensome, A, Zhang, P, Wrobel, J, Unwalla, R.J, Lyttle, C.R, Winneker, R.C. | | Deposit date: | 2005-05-30 | | Release date: | 2005-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget
J.Biol.Chem., 280, 2005
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1QGY
 | | Ferredoxin:NADP+ reductase mutant with Lys 75 replaced by Glu (K75E) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, SULFATE ION | | Authors: | Hermoso, J.A, Mayoral, T, Medina, M, Martinez-Ripoll, M, Martinez-Julvez, M, Sanz-Aparicio, J, Gomez-Moreno, C. | | Deposit date: | 1999-05-10 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analysis of interactions for complex formation between Ferredoxin-NADP+ reductase and its protein partners
Proteins, 59, 2005
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3V7T
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2D0T
 | | Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-PHENYL-1H-IMIDAZOLE, Indoleamine 2,3-dioxygenase, ... | | Authors: | Sugimoto, H, Oda, S, Otsuki, T, Hino, T, Yoshida, T, Shiro, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-08-08 | | Release date: | 2006-01-31 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human indoleamine 2,3-dioxygenase: catalytic mechanism of O2 incorporation by a heme-containing dioxygenase.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2D0U
 | | Crystal structure of cyanide bound form of human indoleamine 2,3-dioxygenase | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CYANIDE ION, Indoleamine 2,3-dioxygenase, ... | | Authors: | Sugimoto, H, Oda, S, Otsuki, T, Hino, T, Yoshida, T, Shiro, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-08-08 | | Release date: | 2006-01-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Crystal structure of human indoleamine 2,3-dioxygenase: catalytic mechanism of O2 incorporation by a heme-containing dioxygenase.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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6BTP
 | | BMP1 complexed with a hydroxamate | | Descriptor: | (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide, Bone morphogenetic protein 1, THIOCYANATE ION, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BTQ
 | | BMP1 complexed with a hydroxamate - compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BSL
 | | BMP1 complexed with a reverse hydroxymate - compound 22 | | Descriptor: | 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-04 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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4UCH
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(((2-((2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL)AMINO)METHYL) BENZONITRILE | | Descriptor: | 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-12-03 | | Release date: | 2014-12-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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6BSM
 | | BMP1 complexed with a reverse hydroxamate - compound 4 | | Descriptor: | Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-04 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BTO
 | | BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid | | Descriptor: | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6DUP
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | | Descriptor: | (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Chen, X, Zhang, Y, Mclean, L.R. | | Deposit date: | 2018-06-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
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6BTN
 | | BMP1 complexed with a reverse hydroxymate - compound 1 | | Descriptor: | (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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3R2V
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4JNM
 | | Discovery of Potent and Efficacious Urea-containing Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors with Reduced CYP2C9 Inhibition Properties | | Descriptor: | 1,2-ETHANEDIOL, 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Gunzner-Toste, J, Zhao, G, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Fu, B, Han, B, Ho, Y, Kley, N, Liederer, B, Lin, J, Mukadam, S, O'Brien, T, Reynolds, D.J, Sharma, G, Skelton, N, Smith, C.C, Oh, A, Wang, W, Wang, Z, Xiao, Y, Yuen, P, Zak, M, Zhang, L, Zheng, X, Bair, K.W, Dragovich, P.S. | | Deposit date: | 2013-03-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of potent and efficacious urea-containing nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with reduced CYP2C9 inhibition properties.
Bioorg.Med.Chem.Lett., 23, 2013
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4J3J
 | | Crystal Structure of DPP-IV with Compound C3 | | Descriptor: | Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide | | Authors: | Xiong, B, Zhu, L.R, Chen, D.Q, Zhao, Y.L, Jiang, F, Shen, J.K. | | Deposit date: | 2013-02-05 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8, 2013
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4MF9
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4MGF
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4FVX
 | | Structure of rat nNOS heme domain in complex with N(omega)-ethoxy-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, brain, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4GQE
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline | | Descriptor: | (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-08-22 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4FVZ
 | | Structure of rat nNOS heme domain in complex with N(omega)-methyl- N(omega)-methoxy-L-arginine | | Descriptor: | (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4FVW
 | | Structure of rat nNOS heme domain in complex with N(omega)-methoxy-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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4FW0
 | | Structure of rat nNOS heme domain in complex with N(delta)-methyl- N(omega)-hydroxy-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-06-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Biochemistry, 52, 2013
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