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2RCX
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BU of 2rcx by Molmil
AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid
Descriptor: (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION
Authors:Morandi, F, Morandi, S, Prati, F, Shoichet, B.K.
Deposit date:2007-09-20
Release date:2007-11-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors
Bioorg.Med.Chem., 16, 2008
2I72
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BU of 2i72 by Molmil
AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid
Descriptor: Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID
Authors:Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P.
Deposit date:2006-08-30
Release date:2007-09-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
1FSW
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BU of 1fsw by Molmil
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID
Descriptor: CEPHALOSPORINASE, N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID, PHOSPHATE ION
Authors:Caselli, E, Powers, R.A, Blaszczak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
Deposit date:2000-09-11
Release date:2001-03-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1FSY
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BU of 1fsy by Molmil
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CLOXACILLINBORONIC ACID
Descriptor: CEPHALOSPORINASE, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID, PHOSPHATE ION
Authors:Caselli, E, Powers, R.A, Blasczcak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
Deposit date:2000-09-11
Release date:2001-03-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1MXO
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BU of 1mxo by Molmil
AmpC beta-lactamase in complex with an m.carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain
Descriptor: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION
Authors:Morandi, F, Caselli, E, Morandi, S, Focia, P.J, Blazquez, J, Shoichet, B.K, Prati, F.
Deposit date:2002-10-02
Release date:2003-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Nanomolar inhibitors of AmpC beta-lactamase.
J.Am.Chem.Soc., 125, 2003
1MY8
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BU of 1my8 by Molmil
AmpC beta-lactamase in complex with an M.carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain
Descriptor: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, PHOSPHATE ION, beta-lactamase
Authors:Morandi, F, Caselli, E, Morandi, S, Focia, P.J, Blazquez, J, Shoichet, B.K, Prati, F.
Deposit date:2002-10-03
Release date:2003-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Nanomolar inhibitors of AmpC beta-lactamase.
J.Am.Chem.Soc., 125, 2003
2FFY
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BU of 2ffy by Molmil
AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3
Descriptor: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ...
Authors:Chen, Y, Minasov, G, Roth, T.A, Prati, F, Shoichet, B.K.
Deposit date:2005-12-20
Release date:2006-03-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution
J.Am.Chem.Soc., 128, 2006
1IEL
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BU of 1iel by Molmil
Crystal Structure of AmpC beta-lactamase from E. coli in Complex with Ceftazidime
Descriptor: ACYLATED CEFTAZIDIME, PHOSPHATE ION, beta-lactamase
Authors:Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K.
Deposit date:2001-04-10
Release date:2001-08-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Biochemistry, 40, 2001
1IEM
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BU of 1iem by Molmil
Crystal Structure of AmpC beta-lactamase from E. coli in Complex with a Boronic Acid Inhibitor (1, CefB4)
Descriptor: PHOSPHATE ION, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, beta-lactamase
Authors:Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K.
Deposit date:2001-04-10
Release date:2001-08-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Biochemistry, 40, 2001
1NXY
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BU of 1nxy by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)
Descriptor: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase TEM, POTASSIUM ION
Authors:Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
Deposit date:2003-02-11
Release date:2003-08-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
1NYM
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BU of 1nym by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (CXB)
Descriptor: Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
Deposit date:2003-02-12
Release date:2003-08-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
1NYY
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BU of 1nyy by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (105)
Descriptor: Beta-lactamase TEM, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
Authors:Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
Deposit date:2003-02-14
Release date:2003-08-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
1NY0
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BU of 1ny0 by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF)
Descriptor: Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
Deposit date:2003-02-11
Release date:2003-08-26
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
6TCU
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BU of 6tcu by Molmil
Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1
Descriptor: 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta
Authors:Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R.
Deposit date:2019-11-06
Release date:2020-09-16
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model.
Acs Med.Chem.Lett., 11, 2020
5OIN
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BU of 5oin by Molmil
InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIP
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BU of 5oip by Molmil
InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea
Descriptor: 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIQ
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BU of 5oiq by Molmil
InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one
Descriptor: 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIC
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BU of 5oic by Molmil
InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol
Descriptor: 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Convery, M.A.
Deposit date:2017-07-18
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIO
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BU of 5oio by Molmil
InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine
Descriptor: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIM
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BU of 5oim by Molmil
InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate
Descriptor: 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIT
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BU of 5oit by Molmil
InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine
Descriptor: 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIR
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BU of 5oir by Molmil
InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one
Descriptor: 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIF
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BU of 5oif by Molmil
InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine
Descriptor: 5-methyl-2-(phenylmethyl)pyrazol-3-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Convery, M.A.
Deposit date:2017-07-18
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIL
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BU of 5oil by Molmil
InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Descriptor: 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIS
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BU of 5ois by Molmil
InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide
Descriptor: 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Convery, M.A.
Deposit date:2017-07-19
Release date:2018-02-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018

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