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5V79
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BU of 5v79 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)-N-phenylacetamide
Descriptor: 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide, Dihydropteroate synthase, NITRATE ION
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2017-03-20
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5ETM
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BU of 5etm by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CALCIUM ION, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETN
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BU of 5etn by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETK
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BU of 5etk by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, CALCIUM ION, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETO
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BU of 5eto by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, CALCIUM ION, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETL
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BU of 5etl by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution
Descriptor: 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETV
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BU of 5etv by Molmil
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.72 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-18
Release date:2016-05-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETS
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BU of 5ets by Molmil
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.95 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-18
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETT
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BU of 5ett by Molmil
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.55 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-18
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETQ
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BU of 5etq by Molmil
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.96 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-18
Release date:2016-05-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETP
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BU of 5etp by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.05 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, CALCIUM ION, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
5ETR
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BU of 5etr by Molmil
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.32 angstrom resolution
Descriptor: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CHLORIDE ION, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-18
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
7LVI
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BU of 7lvi by Molmil
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE
Descriptor: (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-02-25
Release date:2021-07-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
J.Med.Chem., 64, 2021
5V7A
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BU of 5v7a by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid
Descriptor: CHLORIDE ION, Dihydropteroate synthase, [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2017-03-20
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5U11
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BU of 5u11 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
Descriptor: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide, Dihydropteroate synthase
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2016-11-27
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
7JQA
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BU of 7jqa by Molmil
EQADH-NADH-4-BROMOBENZYL ALCOHOL, P21
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, ...
Authors:Plapp, B.V, Ramaswamy, S.
Deposit date:2020-08-10
Release date:2020-08-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase.
Arch.Biochem.Biophys., 701, 2021
7LVH
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BU of 7lvh by Molmil
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE
Descriptor: 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-02-25
Release date:2021-07-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
J.Med.Chem., 64, 2021
5U13
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BU of 5u13 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
Descriptor: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, Dihydropteroate synthase
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2016-11-27
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5U12
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BU of 5u12 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Descriptor: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2016-11-27
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.839 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
7MFZ
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BU of 7mfz by Molmil
The Crystal Structure of Domain-Swapped Trimer Q108K:K40D:T53A:R58L:Q38F:Q4F Mutant of HCRBPII Bound with LizFluor3 Chromophore Showing Excited State Intermolecular Proton Transfer
Descriptor: 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine, ACETATE ION, GLYCEROL, ...
Authors:Ghanbarpour, A, Geiger, J.
Deposit date:2021-04-12
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Design of Large Stokes Shift Fluorescent Proteins Based on Excited State Proton Transfer of an Engineered Photobase.
J.Am.Chem.Soc., 143, 2021
7MFX
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BU of 7mfx by Molmil
The Crystal Structure of Q108K:K40H:T53A:R58L:Q38F:Q4F Mutant of HCRBPII Bound with FR1 Chromophore Showing Excited State Intermolecular Proton Transfer
Descriptor: (4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine, GLYCEROL, Retinol-binding protein 2
Authors:Ghanbarpour, A, Geiger, J.
Deposit date:2021-04-11
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Design of Large Stokes Shift Fluorescent Proteins Based on Excited State Proton Transfer of an Engineered Photobase.
J.Am.Chem.Soc., 143, 2021
7MFY
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BU of 7mfy by Molmil
The Crystal Structure of Q108K:K40L:T51V:T53S:R58W:Y19W:A33W:L117E Mutant of HCRBPII Bound with LizFluor
Descriptor: 4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline, ACETATE ION, GLYCEROL, ...
Authors:Ghanbarpour, A, Geiger, J.
Deposit date:2021-04-12
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Design of Large Stokes Shift Fluorescent Proteins Based on Excited State Proton Transfer of an Engineered Photobase.
J.Am.Chem.Soc., 143, 2021
5U0W
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BU of 5u0w by Molmil
E. coli dihydropteroate synthase complexed with 9-methylguanine
Descriptor: 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase
Authors:Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2016-11-27
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.968 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
4XAO
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BU of 4xao by Molmil
Crystal structure of the hPXR-LBD obtained in presence of the pesticide trans-nonachlor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2
Authors:Delfosse, V, Huet, T, Bourguet, W.
Deposit date:2014-12-15
Release date:2015-09-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
7UHV
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BU of 7uhv by Molmil
Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 50 K
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ...
Authors:Plapp, B.V, Gakhar, L.
Deposit date:2022-03-27
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases
Acta Crystallogr.,Sect.D, D78, 2022

224201

数据于2024-08-28公开中

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