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PDB: 225 件
3HPT
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BU of 3hpt by Molmil
Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
分子名称: 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
著者Klei, H.E, Ghosh, K, Rushith, A, Kish, K.
登録日2009-06-04
公開日2009-11-17
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3Q0T
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BU of 3q0t by Molmil
Crystal structure of human dpp-iv in complex withsa-(+)- methyl2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl- 7-oxo-5h-pyrrolo[3,4-b]pyridin-6(7h)-yl)acetate
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
著者Klei, H.E.
登録日2010-12-16
公開日2012-02-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.401 Å)
主引用文献Discovery of 7-oxo-pyrrolopyridines as potent and selective inhibitors of dpp4
To be Published
4AWY
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BU of 4awy by Molmil
Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157
分子名称: CALCIUM ION, MAGNESIUM ION, METALLO-BETA-LACTAMASE AIM-1, ...
著者Leiros, H.-K.S, Borra, P.S, Brandsdal, B.O, Edvardsen, K.S.W, Spencer, J, Walsh, T.R, Samuelsen, O.
登録日2012-06-06
公開日2012-06-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 from Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of Gln157
Antimicrob.Agents Chemother., 56, 2012
2BY0
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BU of 2by0 by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
2BXZ
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BU of 2bxz by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
2BXY
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BU of 2bxy by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
2BY2
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BU of 2by2 by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
2BY1
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BU of 2by1 by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
3BJM
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BU of 3bjm by Molmil
Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118
分子名称: (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
著者Klei, H.E.
登録日2007-12-04
公開日2008-04-22
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation.
Protein Sci., 17, 2008
2BY3
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BU of 2by3 by Molmil
Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ...
著者Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M.
登録日2005-07-28
公開日2006-02-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
3HN3
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BU of 3hn3 by Molmil
Human beta-glucuronidase at 1.7 A resolution
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Klei, H.E, Ghosh, K, Anumula, R.
登録日2009-05-29
公開日2009-12-01
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Human beta-glucuronidasel at 1.7 A resolution
To be Published
2JH3
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BU of 2jh3 by Molmil
The crystal structure of DR2241 from Deinococcus radiodurans at 1.9 A resolution reveals a multi-domain protein with structural similarity to chelatases but also with two additional novel domains
分子名称: IRON/SULFUR CLUSTER, RIBOSOMAL PROTEIN S2-RELATED PROTEIN
著者Leiros, H.-K.S, Mcsweeney, S.M.
登録日2007-02-20
公開日2007-06-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The Crystal Structure of Dr2241 from Deinococcus Radiodurans at 1.9 A Resolution Reveals a Multi-Domain Protein with Structural Similarity to Chelatases But Also with Two Additional Novel Domains
J.Struct.Biol., 159, 2007
3SX4
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BU of 3sx4 by Molmil
Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ...
著者Klei, H.E.
登録日2011-07-14
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
2X1K
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BU of 2x1k by Molmil
H71S mutant of the antibiotic resistance protein NimA from Deinococcus radiodurans
分子名称: ACETATE ION, NIMA-RELATED PROTEIN
著者Leiros, H.S, Brandsdal, B.O, McSweeney, S.M.
登録日2010-01-07
公開日2010-11-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Biophysical Characterization and Mutational Analysis of the Antibiotic Resistance Protein Nima from Deinococcus Radiodurans.
Biochim.Biophys.Acta, 1804, 2010
2X1J
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BU of 2x1j by Molmil
H71A mutant of the antibiotic resistance protein NimA from Deinococcus radiodurans
分子名称: ACETATE ION, NIMA-RELATED PROTEIN
著者Leiros, H.S, Brandsdal, B.O, McSweeney, S.M.
登録日2010-01-07
公開日2010-11-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Biophysical Characterization and Mutational Analysis of the Antibiotic Resistance Protein Nima from Deinococcus Radiodurans.
Biochim.Biophys.Acta, 1804, 2010
3SWW
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BU of 3sww by Molmil
Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ...
著者Klei, H.E.
登録日2011-07-14
公開日2011-10-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
3SW2
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BU of 3sw2 by Molmil
X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
分子名称: 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ...
著者Klei, H.E.
登録日2011-07-13
公開日2011-11-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4LKO
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BU of 4lko by Molmil
Crystal structure of human DPP-IV in complex with BMS-744891
分子名称: 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4
著者Klei, H.E.
登録日2013-07-08
公開日2013-09-04
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
4AX0
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BU of 4ax0 by Molmil
Q157A mutant. Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157
分子名称: ACETATE ION, CALCIUM ION, METALLO-BETA-LACTAMASE AIM-1, ...
著者Leiros, H.-K.S, Borra, P.S, Brandsdal, B.O, Edvardsen, K.S.W, Spencer, J, Walsh, T.R, Samuelsen, O.
登録日2012-06-06
公開日2012-06-20
最終更新日2018-06-20
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 from Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of Gln157
Antimicrob.Agents Chemother., 56, 2012
2VPA
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BU of 2vpa by Molmil
High resolution crystal structure of the antibiotic resistance protein NimA from Deinococcus radiodurans
分子名称: ACETATE ION, NIMA-RELATED PROTEIN, PYRUVIC ACID
著者Leiros, H.-K.S, Tedesco, C, McSweeney, S.M.
登録日2008-02-27
公開日2008-08-19
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献High-Resolution Structure of the Antibiotic Resistance Protein Nima from Deinococcus Radiodurans.
Acta Crystallogr.,Sect.F, 64, 2008
4JH0
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BU of 4jh0 by Molmil
Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide
分子名称: 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4
著者Klei, H.E.
登録日2013-03-04
公開日2013-09-04
最終更新日2013-10-09
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
8BHX
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BU of 8bhx by Molmil
High resolution structure of the iron Superoxide Dismutase from Thermobifida fusca
分子名称: BORIC ACID, FE (III) ION, Superoxide dismutase
著者Leiros, H.-K.S, Sorlie, M.
登録日2022-11-01
公開日2023-09-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Initial characterization of an iron superoxide dismutase from Thermobifida fusca.
J.Biol.Inorg.Chem., 28, 2023
3ENS
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BU of 3ens by Molmil
Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, Activated factor Xa heavy chain, ...
著者Klei, H.E.
登録日2008-09-25
公開日2008-12-30
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors.
J.Med.Chem., 51, 2008
8UIN
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BU of 8uin by Molmil
Structure of the C3bBb-albicin complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Albicin, ...
著者Andersen, J.F, Lei, H.
登録日2023-10-10
公開日2024-05-08
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (3.86 Å)
主引用文献Mechanism of complement inhibition by a mosquito protein revealed through cryo-EM.
Commun Biol, 7, 2024
8UH2
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BU of 8uh2 by Molmil
Complex of C3b with the inhibitor albicin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Albicin, Complement C3 beta chain, ...
著者Andersen, J.F, Lei, H, Strayer, E, Ribeiro, J.M.
登録日2023-10-06
公開日2024-05-08
実験手法ELECTRON MICROSCOPY (3.59 Å)
主引用文献The mechanism of a mosquito salivary inhibitor of the alternative C3 convertase is elucidated through structural analysis of its complex with C3bBb
To Be Published

222624

件を2024-07-17に公開中

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