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Human pepsin 3A in complex with a phosphonate inhibitor IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME
分子名称:	PEPSIN 3A, methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate
著者	Fujinaga, M, Cherney, M.M, Tarasova, N.I, Bartlett, P.A, Hanson, J.E, James, M.N.G.
登録日	1999-06-15
公開日	1999-06-18
最終更新日	2012-12-12
実験手法	X-RAY DIFFRACTION (1.96 Å)
主引用文献	Structural study of the complex between human pepsin and a phosphorus-containing peptidic -transition-state analog. Acta Crystallogr.,Sect.D, 56, 2000

1HGD

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGI

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGH

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGG

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGJ

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGE

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

1HGF

BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY
分子名称:	2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ...
著者	Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C.
登録日	1991-11-01
公開日	1994-01-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (3 Å)
主引用文献	Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992

5KCJ

Structure of the human GluN1/GluN2A LBD in complex with GNE6901
分子名称:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-06-06
公開日	2016-07-13
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5H8N

Structure of the human GluN1/GluN2A LBD in complex with NAM
分子名称:	4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide, CALCIUM ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2015-12-23
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5I2K

Structure of the human GluN1/GluN2A LBD in complex with 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 19)
分子名称:	7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, GLUTAMIC ACID, GLYCINE, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-02-09
公開日	2016-03-16
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.86 Å)
主引用文献	Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design. J.Med.Chem., 59, 2016

5I2N

Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29)
分子名称:	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-02-09
公開日	2016-03-16
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.12 Å)
主引用文献	Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design. J.Med.Chem., 59, 2016

5H8F

Structure of the apo human GluN1/GluN2A LBD
分子名称:	GLUTAMIC ACID, GLYCEROL, GLYCINE, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2015-12-23
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.81 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5H8S

Structure of the human GluA2 LBD in complex with GNE3419
分子名称:	7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2015-12-23
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.703 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5H8Q

Structure of the human GluN1/GluN2A LBD in complex with GNE8324
分子名称:	6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one, ACETATE ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2015-12-23
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5H8H

Structure of the human GluN1/GluN2A LBD in complex with GNE3419
分子名称:	7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, CALCIUM ION, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2015-12-23
公開日	2016-02-24
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.23 Å)
主引用文献	Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron, 89, 2016

5KDT

Structure of the human GluN1/GluN2A LBD in complex with GNE0723
分子名称:	(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-06-08
公開日	2016-07-13
実験手法	X-RAY DIFFRACTION (2.44 Å)
主引用文献	Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design. J. Med. Chem., 59, 2016

1PPK

CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHOROUS-CONTAINING PEPTIDE ANALOGUES
分子名称:	DIMETHYLFORMAMIDE, N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide, PENICILLOPEPSIN, ...
著者	Strynadka, N.C.J, James, M.N.G.
登録日	1994-01-20
公開日	1994-05-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues. Biochemistry, 31, 1992

1PPM

CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES
分子名称:	N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide, PENICILLOPEPSIN, SULFATE ION, ...
著者	Fraser, M.E, James, M.N.G.
登録日	1992-06-01
公開日	1993-10-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues. Biochemistry, 31, 1992

1PPL

CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES
分子名称:	N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L- valinamide, PENICILLOPEPSIN, SULFATE ION, ...
著者	Fraser, M.E, James, M.N.G.
登録日	1992-06-01
公開日	1993-10-31
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues. Biochemistry, 31, 1992

6CPA

CRYSTAL STRUCTURE OF THE COMPLEX OF CARBOXYPEPTIDASE A WITH A STRONGLY BOUND PHOSPHONATE IN A NEW CRYSTALLINE FORM: COMPARISON WITH STRUCTURES OF OTHER COMPLEXES
分子名称:	CARBOXYPEPTIDASE A, O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID, ZINC ION
著者	Kim, H, Lipscomb, W.N.
登録日	1990-02-15
公開日	1991-10-15
最終更新日	2011-07-13
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes. Biochemistry, 29, 1990

5TP9

Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178)
分子名称:	7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, ACETATE ION, CALCIUM ION, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-10-20
公開日	2016-11-30
最終更新日	2017-02-08
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile. ACS Med Chem Lett, 8, 2017

5TPA

Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500)
分子名称:	(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ...
著者	Wallweber, H.J.A, Lupardus, P.J.
登録日	2016-10-20
公開日	2016-11-30
最終更新日	2017-02-01
実験手法	X-RAY DIFFRACTION (2.48 Å)
主引用文献	GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile. ACS Med Chem Lett, 8, 2017

2WEB

ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT
分子名称:	METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ...
著者	Ding, J, Fraser, M.E, James, M.N.G.
登録日	1998-02-03
公開日	1998-05-27
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998

2WEA

ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT
分子名称:	METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ...
著者	Ding, J, Fraser, M.E, James, M.N.G.
登録日	1998-02-03
公開日	1998-05-27
最終更新日	2020-07-29
実験手法	X-RAY DIFFRACTION (1.25 Å)
主引用文献	Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998

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