8F7L
 
 | | Human NAMPT in complex with substrate NAM and small molecule activator ZN-29-S | | Descriptor: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide, CHLORIDE ION, NICOTINAMIDE, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-11-18 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human NAMPT in complex with substrate NAM and small molecule activator ZN-29-S
To Be Published
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2FE8
 | | SARS coronavirus papain-like protease: structure of a viral deubiquitinating enzyme | | Descriptor: | BROMIDE ION, Replicase polyprotein 1ab, SULFATE ION, ... | | Authors: | Ratia, K, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2005-12-15 | | Release date: | 2006-03-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Severe acute respiratory syndrome coronavirus papain-like protease: Structure of a viral deubiquitinating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
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8DSM
 | | Human NAMPT in complex with inhibitor ZN-4-3 | | Descriptor: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A structural mechanism for positive allosteric modulation of nicotinamide phosphoribosyltransferase to elevate cellular NAD+
To Be Published
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4MM3
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2ALV
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | Deposit date: | 2005-08-08 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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2ZC1
 | | Organophosphorus Hydrolase from Deinococcus radiodurans | | Descriptor: | BROMIDE ION, COBALT (II) ION, Phosphotriesterase | | Authors: | Larsen, S.D, Hawwa, R, Ratia, K, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2007-11-02 | | Release date: | 2008-11-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-Ray Structural Insights into a Phosphotriesterase
to be published
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3E9S
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3GTX
 | | D71G/E101G mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTI
 | | D71G/E101G/M234L mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase, SODIUM ION | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTH
 | | D71G/E101G/M234I mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, FORMIC ACID, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU1
 | | Y97W mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, GLYCEROL, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU2
 | | Y97L/G100-/E101- mutant in organophosphorus hydrolase | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU9
 | | R228A mutation in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTF
 | | D71G/E101G/V235L mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3HTW
 | | Organophosphorus hydrolase from Deinococcus radiodurans with cacodylate bound | | Descriptor: | CACODYLATE ION, COBALT (II) ION, MAGNESIUM ION, ... | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-06-12 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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8DSC
 | | Human NAMPT in complex with substrate NAM and small molecule activator NP-A1-R | | Descriptor: | (3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.321 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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8DSE
 | | Human NAMPT in complex with substrate NAM and activator quercitrin | | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, CHLORIDE ION, NICOTINAMIDE, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.428 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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8DTJ
 | | Human NAMPT in complex with small molecule activator ZN-43-S | | Descriptor: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-25 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.118 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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8DSH
 | | Human NAMPT in complex with quercitrin and AMPcP | | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, Nicotinamide phosphoribosyltransferase, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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8DSI
 | | Human NAMPT in complex with substrate NAM | | Descriptor: | CHLORIDE ION, GLYCEROL, NICOTINAMIDE, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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8DSD
 | | Human NAMPT in complex with substrate NAM and small molecule activator NP-A1-S | | Descriptor: | (3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ratia, K, Xiong, R, Shen, Z, Thatcher, G.R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.429 Å) | | Cite: | Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Biochemistry, 62, 2023
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6P05
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27 | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Zhao, J, Gutgesell, L.M, Shen, Z, Dye, K, Dubrovyskyii, O, Zhao, H, Huang, F, Tonetti, D.A, Thatcher, G.R. | | Deposit date: | 2019-05-16 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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3MJ5
 | | Severe Acute Respiratory Syndrome-Coronavirus Papain-Like Protease Inhibitors: Design, Synthesis, Protein-Ligand X-ray Structure and Biological Evaluation | | Descriptor: | N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Replicase polyprotein 1a, ZINC ION | | Authors: | Mesecar, A.D, Ratia, K.M, Pegan, S.D. | | Deposit date: | 2010-04-12 | | Release date: | 2010-06-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biological evaluation
J.Med.Chem., 53, 2010
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2QIQ
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7JUO
 | | CBP bromodomain complexed with YF2-23 | | Descriptor: | CREB-binding protein, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | | Authors: | Ratia, K.M, Xiong, R, Principe, D, Li, Y, Huang, F, Rana, A, Thatcher, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | XP-524 is a dual-BET/EP300 inhibitor that represses oncogenic KRAS and potentiates immune checkpoint inhibition in pancreatic cancer.
Proc.Natl.Acad.Sci.USA, 119, 2022
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