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PDB: 38 results

6P05
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BU of 6p05 by Molmil
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
8TM7
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BU of 8tm7 by Molmil
Human NAMPT in complex with substrate NAM and small molecule activator NP-A3
Descriptor: CHLORIDE ION, GLYCEROL, N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide, ...
Authors:Ratia, K.M, Thatcher, G.R.
Deposit date:2023-07-28
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Nicotinamide Phosphoribosyltransferase Positive Allosteric Modulators Attenuate Neuronal Oxidative Stress.
Acs Med.Chem.Lett., 15, 2024
2FE8
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BU of 2fe8 by Molmil
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
7RUH
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BU of 7ruh by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
Descriptor: Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2021-08-17
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
To Be Published
7RUI
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BU of 7rui by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
Descriptor: Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2021-08-17
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
To Be Published
7JUO
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BU of 7juo by Molmil
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
8DSD
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BU of 8dsd by Molmil
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
8DSI
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BU of 8dsi by Molmil
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
8DTJ
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BU of 8dtj by Molmil
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
8DSC
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BU of 8dsc by Molmil
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
8DSE
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BU of 8dse by Molmil
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
8DSH
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BU of 8dsh by Molmil
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
7JKW
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BU of 7jkw by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99
Descriptor: Bromodomain-containing protein 4, N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2020-07-29
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.2 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
7JKZ
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BU of 7jkz by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ...
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2020-07-29
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 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
7JKY
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BU of 7jky by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126
Descriptor: Bromodomain-containing protein 4, N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide, SODIUM ION
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2020-07-29
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.16 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
7LLF
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BU of 7llf by Molmil
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83
Descriptor: 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, BORIC ACID, GLYCEROL, ...
Authors:Ratia, K.M, Xiong, R, Thatcher, G.R.
Deposit date:2021-02-03
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
7LBS
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BU of 7lbs by Molmil
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-24
Descriptor: 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide, BORIC ACID, GLYCEROL, ...
Authors:Ratia, K.M, Xiong, R, Thatcher, G.R.
Deposit date:2021-01-08
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
7LOS
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BU of 7los by Molmil
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-65
Descriptor: 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide, CHLORIDE ION, Non-structural protein 3, ...
Authors:Ratia, K.M, Xiong, R, Thatcher, G.R.
Deposit date:2021-02-10
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
7LLZ
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BU of 7llz by Molmil
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69
Descriptor: N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide, Non-structural protein 3, SULFATE ION, ...
Authors:Ratia, K.M, Xiong, R, Thatcher, G.R.
Deposit date:2021-02-04
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
7LBR
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BU of 7lbr by Molmil
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-89
Descriptor: 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, GLYCEROL, Non-structural protein 3, ...
Authors:Ratia, K.M, Xiong, R, Thatcher, G.R.
Deposit date:2021-01-08
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
8DSM
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BU of 8dsm by Molmil
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
Last modified:2024-05-22
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
8F7L
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BU of 8f7l by Molmil
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
7JKX
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BU of 7jkx by Molmil
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6
Descriptor: Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
Authors:Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R.
Deposit date:2020-07-29
Release date:2021-06-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6
To Be Published
4MM3
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BU of 4mm3 by Molmil
Crystal structure of SARS-CoV papain-like protease PLpro in complex with ubiquitin aldehyde
Descriptor: Papain-like proteinase, Ubiquitin, ZINC ION
Authors:Mesecar, A.D, Ratia, K.
Deposit date:2013-09-08
Release date:2014-07-02
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.752 Å)
Cite:Structural Basis for the Ubiquitin-Linkage Specificity and deISGylating activity of SARS-CoV papain-like protease.
Plos Pathog., 10, 2014
3MJ5
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BU of 3mj5 by Molmil
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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数据于2024-10-30公开中

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