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5HS3
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BU of 5hs3 by Molmil
Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol, Thymidylate synthase
Authors:Chen, D, Almqvist, H, Axelsson, H, Jafari, R, Mateus, A, Haraldsson, M, Larsson, A, Artursson, P, Molina, D.M, Lundback, T, Nordlund, P.
Deposit date:2016-01-25
Release date:2016-02-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.103 Å)
Cite:CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil
Nat Commun, 7, 2016
5WRN
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BU of 5wrn by Molmil
Human thymidylate synthase complexed with dCMP
Descriptor: 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, Thymidylate synthase
Authors:Chen, D, Nordlund, P.
Deposit date:2016-12-02
Release date:2016-12-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Human thymidylate synthase complexed with dCMP
To Be Published
5NWH
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BU of 5nwh by Molmil
Potent inhibitors of NUDT5 silence hormone signaling in breast cancer
Descriptor: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione, ADP-sugar pyrophosphatase
Authors:Carter, M, Stenmark, P.
Deposit date:2017-05-06
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells.
Nat Commun, 9, 2018
5NQR
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BU of 5nqr by Molmil
Potent inhibitors of NUDT5 silence hormone signaling in breast cancer
Descriptor: 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione, ADP-sugar pyrophosphatase
Authors:Carter, M, Stenmark, P.
Deposit date:2017-04-21
Release date:2018-01-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells.
Nat Commun, 9, 2018
6T65
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BU of 6t65 by Molmil
Crsytal structure of Acinetobacter baumannii FabG inhibitor complex at 2.35 A resolution
Descriptor: 3-oxoacyl-(Acyl-carrier-protein) reductase, ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
Authors:Rudraraju, R, Schnell, R, Schneider, G.
Deposit date:2019-10-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2020
6T5X
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BU of 6t5x by Molmil
Crystal structure of Salmonella typhimurium FabG in complex with NADPH at 1.5 A resolution
Descriptor: 3-oxoacyl-[acyl-carrier-protein] reductase FabG, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Vella, P, Schnell, R, Schneider, G.
Deposit date:2019-10-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
6T62
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BU of 6t62 by Molmil
Crystal structure of Acinetobacter baumannii FabG in complex with NADPH at 1.8 A resolution
Descriptor: 3-oxoacyl-(Acyl-carrier-protein) reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Vella, P, Schnell, R, Schneider, G.
Deposit date:2019-10-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2020
6T6P
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BU of 6t6p by Molmil
Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) at 1.57 A resolution
Descriptor: 3-oxoacyl-[acyl-carrier protein] reductase, GLYCEROL, PHOSPHATE ION
Authors:Vella, P, Schnell, R, Lindqvist, Y, Schneider, G.
Deposit date:2019-10-18
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
6T7M
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BU of 6t7m by Molmil
Crystal structure of Salmonella typhimurium FabG at 2.65 A resolution
Descriptor: 3-oxoacyl-[acyl-carrier-protein] reductase FabG
Authors:Vella, P, Schnell, R, Schneider, G.
Deposit date:2019-10-22
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
6T60
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BU of 6t60 by Molmil
Crystal structure of Acinetobacter baumannii FabG at 1.66 A resolution
Descriptor: 3-oxoacyl-(Acyl-carrier-protein) reductase
Authors:Vella, P, Schnell, R, Schneider, G.
Deposit date:2019-10-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2020
6T6N
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BU of 6t6n by Molmil
Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-[acyl-carrier protein] reductase, D-MALATE, ...
Authors:Vella, P, Schnell, R, Lindqvist, Y, Schneider, G.
Deposit date:2019-10-18
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
6T77
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BU of 6t77 by Molmil
Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution
Descriptor: 3-oxoacyl-ACP reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Vella, P, Schnell, R, Lindqvist, Y, Schneider, G.
Deposit date:2019-10-21
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
5I7R
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BU of 5i7r by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic acid]
Descriptor: 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid, ACETATE ION, O-phosphoserine sulfhydrylase, ...
Authors:Schnell, R, Maric, S, Schneider, G.
Deposit date:2016-02-18
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5I7H
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BU of 5i7h by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 6 [3-(3-(4-Bromophenyl)ureido)benzoic acid]
Descriptor: 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid, CHLORIDE ION, O-phosphoserine sulfhydrylase, ...
Authors:Schnell, R, Maric, S, Schneider, G.
Deposit date:2016-02-17
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5I7O
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BU of 5i7o by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 7 [3-(3-(4-Chlorophenyl)ureido)benzoic acid]
Descriptor: 3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE
Authors:Schnell, R, Maric, S, Schneider, G.
Deposit date:2016-02-18
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5I6D
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BU of 5i6d by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 5 [3-(3-(p-Tolyl)ureido) benzoic acid]
Descriptor: 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid, GLYCEROL, O-phosphoserine sulfhydrylase, ...
Authors:Schnell, R, Maric, S, Schneider, G.
Deposit date:2016-02-16
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5I7A
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BU of 5i7a by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 1 [3-(3-(3,4-Dichlorophenyl)ureido)benzoic acid]
Descriptor: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE
Authors:Schnell, R, Maric, S, Schneider, G.
Deposit date:2016-02-17
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5IW8
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BU of 5iw8 by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 4 [5-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]
Descriptor: 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Brunner, K, Schnell, R, Schneider, G.
Deposit date:2016-03-22
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
5IWC
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BU of 5iwc by Molmil
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]
Descriptor: 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE
Authors:Schnell, R, Maric, S, Lindqvist, Y, Schneider, G.
Deposit date:2016-03-22
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016

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