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4B1F
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BU of 4b1f by Molmil
Design of Inhibitors of Helicobacter pylori Glutamate Racemase as Selective Antibacterial Agents: Incorporation of Imidazoles onto a Core Pyrazolopyrimidinedione Scaffold to Improve Bioavailabilty
Descriptor: 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, D-GLUTAMIC ACID, GLUTAMATE RACEMASE
Authors:Basarab, G.S, Hill, P, Eyermann, C.J, Gowravaram, M, Kack, H, Osimoni, E.
Deposit date:2012-07-10
Release date:2012-07-18
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Design of Inhibitors of Helicobacter Pylori Glutamate Racemase as Selective Antibacterial Agents: Incorporation of Imidazoles Onto a Core Pyrazolopyrimidinedione Scaffold to Improve Bioavailabilty.
Bioorg.Med.Chem.Lett., 22, 2012
4UCU
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BU of 4ucu by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxyquinoline-2-carboxylic acid, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCS
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BU of 4ucs by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCO
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BU of 4uco by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCR
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BU of 4ucr by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCT
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BU of 4uct by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCV
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BU of 4ucv by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE
Authors:Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4YFX
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BU of 4yfx by Molmil
Escherichia coli RNA polymerase in complex with Myxopyronin B
Descriptor: DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ...
Authors:Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S.
Deposit date:2015-02-25
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.844 Å)
Cite:X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
4YFK
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BU of 4yfk by Molmil
Escherichia coli RNA polymerase in complex with squaramide compound 8.
Descriptor: 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
Authors:Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S.
Deposit date:2015-02-25
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.571 Å)
Cite:X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
4YFN
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BU of 4yfn by Molmil
Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide)
Descriptor: DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ...
Authors:Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S.
Deposit date:2015-02-25
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.817 Å)
Cite:X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
1DMP
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BU of 1dmp by Molmil
STRUCTURE OF HIV-1 PROTEASE COMPLEX
Descriptor: HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE
Authors:Chang, C.-H.
Deposit date:1996-11-01
Release date:1997-11-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450.
Chem.Biol., 3, 1996
1QBS
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BU of 1qbs by Molmil
HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY
Descriptor: HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE
Authors:Ala, P, Chang, C.-H.
Deposit date:1997-04-25
Release date:1997-10-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas.
J.Med.Chem., 39, 1996
6W45
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BU of 6w45 by Molmil
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3
Descriptor: 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
Authors:Ferguson, A.D.
Deposit date:2020-03-10
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
6W4C
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BU of 6w4c by Molmil
Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5
Descriptor: 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
Authors:Ferguson, A.D.
Deposit date:2020-03-10
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
6W44
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BU of 6w44 by Molmil
Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 4
Descriptor: 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
Authors:Ferguson, A.D.
Deposit date:2020-03-10
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
7ATM
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BU of 7atm by Molmil
Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1)
Descriptor: (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-10-30
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.582 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7ATO
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BU of 7ato by Molmil
Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2)
Descriptor: (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-10-30
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AU0
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BU of 7au0 by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7)
Descriptor: Peptidoglycan D,D-transpeptidase FtsI, methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-02
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7ATX
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BU of 7atx by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4)
Descriptor: 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-01
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.795 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AU8
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BU of 7au8 by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13)
Descriptor: 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-02
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AU9
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BU of 7au9 by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14)
Descriptor: GLYCEROL, N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-02
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.137 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7ATW
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BU of 7atw by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3)
Descriptor: 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-01
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AUB
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BU of 7aub by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15)
Descriptor: 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-02
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.907 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AUH
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BU of 7auh by Molmil
Structure of P. aeruginosa PBP3 in complex with vaborbactam
Descriptor: GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, Vaborbactam
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-03
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.012 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
7AU1
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BU of 7au1 by Molmil
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12)
Descriptor: 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Newman, H, Bellini, B, Dowson, C.G.
Deposit date:2020-11-02
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021

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