4CXQ
 
 | | Mycobaterium tuberculosis transaminase BioA complexed with substrate KAPA | | Descriptor: | 1,2-ETHANEDIOL, 7-KETO-8-AMINOPELARGONIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ... | | Authors: | Dai, R, Wilson, D.J, Geders, T.W, Aldrich, C.C, Finzel, B.C. | | Deposit date: | 2014-04-08 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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5HM3
 | | 2.25 Angstrom Resolution Crystal Structure of Long-chain-fatty-acid-AMP Ligase FadD32 from Mycobacterium tuberculosis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine | | Descriptor: | 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Minasov, G, Warwrzak, Z, Kuhn, M.L, Shuvalova, L, Flores, K.J, Wilson, D.J, Grimes, K.D, Aldrich, C.C, Anderson, W.A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-01-15 | | Release date: | 2016-08-03 | | Last modified: | 2016-09-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of the Essential Mtb FadD32 Enzyme: A Promising Drug Target for Treating Tuberculosis.
Acs Infect Dis., 2, 2016
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4W1V
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, CHLORIDE ION, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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4W1W
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Ran, D. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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3U16
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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3TFT
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, pre-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | | Descriptor: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Geders, T.W, Finzel, B.C. | | Deposit date: | 2011-08-16 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
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3TFU
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, post-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | | Descriptor: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate | | Authors: | Geders, T.W, Finzel, B.C. | | Deposit date: | 2011-08-16 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
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3U17
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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4W1X
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 1-(4-(4-(3-chlorobenzoyl)piperazin-1-yl)phenyl)ethanone | | Descriptor: | 1,2-ETHANEDIOL, 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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6AOC
 | | Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-08-15 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.
Eur J Med Chem, 141, 2017
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3RG2
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6RO0
 | | CRYSTAL STRUCTURE OF GENETICALLY DETOXIFIED PERTUSSIS TOXIN GDPT. | | Descriptor: | GLYCEROL, Islet-activating protein S2, Islet-activating protein S3, ... | | Authors: | Bertrand, T. | | Deposit date: | 2019-05-10 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Genetically detoxified pertussis toxin displays near identical structure to its wild-type and exhibits robust immunogenicity.
Commun Biol, 3, 2020
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4CXR
 | | Mycobaterium tuberculosis transaminase BioA complexed with 1-(1,3- benzothiazol-2-yl)methanamine | | Descriptor: | 1,2-ETHANEDIOL, 1-(1,3-benzothiazol-2-yl)methanamine, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ... | | Authors: | Dai, R, Geders, T.W, Finzel, B.C. | | Deposit date: | 2014-04-08 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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5J1E
 | | Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase | | Descriptor: | 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid, HIV-1 REVERSE TRANSCRIPTASE P51 DOMAIN, HIV-1 REVERSE TRANSCRIPTASE P66 DOMAIN, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2016-03-29 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, Synthesis, and Biological Evaluations of Hydroxypyridonecarboxylic Acids as Inhibitors of HIV Reverse Transcriptase Associated RNase H.
J.Med.Chem., 59, 2016
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5CKS
 | | DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase in complex with DAHP Oxime. | | Descriptor: | DAHP Oxime, Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive, ... | | Authors: | Berti, P, Junop, M, Balachandran, N. | | Deposit date: | 2015-07-15 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1181 Å) | | Cite: | Potent Inhibition of 3-Deoxy-d-arabinoheptulosonate-7-phosphate (DAHP) Synthase by DAHP Oxime, a Phosphate Group Mimic.
Biochemistry, 55, 2016
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5TUQ
 | | Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase | | Descriptor: | 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2016-11-07 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione as an inhibitor scaffold of HIV reverase transcriptase: Impacts of the 3-OH on inhibiting RNase H and polymerase.
Eur J Med Chem, 128, 2017
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8E0Y
 | | DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP oxime, Pr(III), and Pi in unbound:(bound)2:other Conformations | | Descriptor: | ACETATE ION, CITRATE ANION, DAHP Oxime, ... | | Authors: | Berti, P.J, Junop, M.S, Grainger, R. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
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8E0Z
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8E0U
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8E0V
 | | DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with Mn(II), PEP, and Pi in unbound:(bound)2:other Conformations | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Berti, P.J, Junop, M.S, Grainger, R. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
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8E0X
 | | DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with Mn(II), PEP, and Pi in unbound:(bound)2:other Conformations | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Berti, P.J, Junop, M.S, Grainger, R. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
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8E0T
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8E0S
 | | DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP Oxime in unbound:(bound)2:unbound conformations | | Descriptor: | DAHP Oxime, Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive, ... | | Authors: | Berti, P.J, Junop, M.S, Grainger, R. | | Deposit date: | 2022-08-09 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Role of Half-of-Sites Reactivity and Inter-Subunit Communications in DAHP Synthase Catalysis and Regulation.
Biochemistry, 61, 2022
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4MQQ
 | | Mycobaterium tuberculosis transaminase BioA complexed with benzo[d]thiazole-2-carbohydrazide | | Descriptor: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2013-09-16 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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4MQP
 | | Mycobaterium tuberculosis transaminase BioA complexed with 2-hydrazinylbenzo[d]thiazole | | Descriptor: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2013-09-16 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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