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1DF7
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DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH AND METHOTREXATE
分子名称: DIHYDROFOLATE REDUCTASE, GLYCEROL, METHOTREXATE, ...
著者Li, R, Sirawaraporn, R, Chitnumsub, P, Sirawaraporn, W, Wooden, J, Athappilly, F, Turley, S, Hol, W.G.
登録日1999-11-17
公開日2000-03-09
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs.
J.Mol.Biol., 295, 2000
1DG7
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DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH AND 4-BROMO WR99210
分子名称: 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ...
著者Li, R, Sirawaraporn, R, Chitnumsub, P, Sirawaraporn, W, Wooden, J, Athappilly, F, Turley, S, Hol, W.G.
登録日1999-11-23
公開日2000-03-09
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs.
J.Mol.Biol., 295, 2000
1DG8
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DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH
分子名称: DIHYDROFOLATE REDUCTASE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Li, R, Sirawaraporn, R, Chitnumsub, P, Sirawaraporn, W, Wooden, J, Athappilly, F, Turley, S, Hol, W.G.
登録日1999-11-23
公開日2000-03-09
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs.
J.Mol.Biol., 295, 2000
1DG5
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DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH AND TRIMETHOPRIM
分子名称: DIHYDROFOLATE REDUCTASE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Li, R, Sirawaraporn, R, Chitnumsub, P, Sirawaraporn, W, Wooden, J, Athappilly, F, Turley, S, Hol, W.G.
登録日1999-11-23
公開日2000-03-09
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs.
J.Mol.Biol., 295, 2000
6AZT
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BU of 6azt by Molmil
Asparaginyl endopeptidase 1 bound to AAN peptide, a tetrahedral intermediate
分子名称: ALA-ALA-ASN tetrahedral intermediate, Asparaginyl endopeptidase 1, GLYCEROL
著者Bond, C.S.
登録日2017-09-13
公開日2018-02-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural basis of ribosomal peptide macrocyclization in plants.
Elife, 7, 2018
7MCK
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BU of 7mck by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18
分子名称: N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1
著者Palte, R.
登録日2021-04-02
公開日2021-06-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021
1S01
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LARGE INCREASES IN GENERAL STABILITY FOR SUBTILISIN BPN(PRIME) THROUGH INCREMENTAL CHANGES IN THE FREE ENERGY OF UNFOLDING
分子名称: CALCIUM ION, ISOPROPYL ALCOHOL, Subtilisin BPN'
著者Whitlow, M, Howard, A.J, Wood, J.F.
登録日1989-08-21
公開日1990-10-15
最終更新日2018-02-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989
1AK9
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SUBTILISIN MUTANT 8321
分子名称: CALCIUM ION, ISOPROPYL ALCOHOL, SODIUM ION, ...
著者Whitlow, M, Howard, A.J, Wood, J.F.
登録日1997-05-30
公開日1997-11-12
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989
1AU9
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SUBTILISIN BPN' MUTANT 8324 IN CITRATE
分子名称: CALCIUM ION, ISOPROPYL ALCOHOL, SUBTILISIN BPN', ...
著者Whitlow, M, Howard, A.J, Wood, J.F.
登録日1997-09-12
公開日1997-12-31
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989
1AQN
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SUBTILISIN MUTANT 8324
分子名称: CALCIUM ION, ISOPROPYL ALCOHOL, SUBTILISIN 8324, ...
著者Whitlow, M, Howard, A.J, Wood, J.F.
登録日1997-07-31
公開日1998-01-14
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Large increases in general stabilityfor subtilisin BPN' through incremental changes in the free energy of unfolding
To be published
1QZY
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BU of 1qzy by Molmil
Human Methionine Aminopeptidase in complex with bengamide inhibitor LAF153 and cobalt
分子名称: (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE, COBALT (II) ION, Methionine aminopeptidase 2, ...
著者Eck, M.J, Song, H.K, Morollo, A.
登録日2003-09-18
公開日2003-11-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Proteomics-based target identification: bengamides as a new class of methionine aminopeptidase inhibitors.
J.Biol.Chem., 278, 2003
5EW3
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Human Vascular Endothelial Growth Factor Receptor 2 (KDR) Kinase Domain in complex with AAL993
分子名称: 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Vascular endothelial growth factor receptor 2
著者Stark, W, Goepfert, A.
登録日2015-11-20
公開日2015-12-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Novel Potent Oral Series of VEGFR2 Inhibitors Abrogate Tumor Growth by Inhibiting Angiogenesis.
J.Med.Chem., 59, 2016
1A2Q
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BU of 1a2q by Molmil
SUBTILISIN BPN' MUTANT 7186
分子名称: ACETONE, CALCIUM ION, SUBTILISIN BPN'
著者Gilliland, G.L, Whitlow, M, Howard, A.J.
登録日1998-01-08
公開日1998-04-29
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
Biochemistry, 28, 1989
7PJM
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BU of 7pjm by Molmil
Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate
分子名称: 2-OXOGLUTARIC ACID, CALCIUM ION, CHLORIDE ION, ...
著者Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J.
登録日2021-08-24
公開日2022-07-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors.
Nat Commun, 13, 2022
7PJN
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Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B
分子名称: (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid, CITRIC ACID, GLYCEROL, ...
著者Reinbold, R, Rabe, P, Abboud, M.I, Schofield, C.J, Clifton, I.J.
登録日2021-08-24
公開日2022-07-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors.
Nat Commun, 13, 2022
8TQV
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Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403
分子名称: 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide, Polyketide synthase Pks13, SULFATE ION
著者Krieger, I.V, Sacchettini, J.C.
登録日2023-08-08
公開日2024-04-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
8TRY
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Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348
分子名称: N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide, Polyketide synthase Pks13, SULFATE ION
著者Krieger, I.V, Sacchettini, J.C.
登録日2023-08-10
公開日2024-04-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
8TQG
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Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419
分子名称: N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide, Polyketide synthase Pks13, SULFATE ION
著者Krieger, I.V, Sacchettini, J.C.
登録日2023-08-07
公開日2024-04-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
8TR4
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Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404
分子名称: 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide, Polyketide synthase Pks13, SULFATE ION
著者Krieger, I.V, Sacchettini, J.C.
登録日2023-08-09
公開日2024-04-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
1CNW
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SECONDARY INTERACTIONS SIGNIFICANTLY REMOVED FROM THE SULFONAMIDE BINDING POCKET OF CARBONIC ANHYDRASE II INFLUENCE BINDING CONSTANTS
分子名称: AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ...
著者Boriack, P.A, Christianson, D.W.
登録日1995-07-21
公開日1995-11-14
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Secondary interactions significantly removed from the sulfonamide binding pocket of carbonic anhydrase II influence inhibitor binding constants.
J.Med.Chem., 38, 1995
1CNX
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SECONDARY INTERACTIONS SIGNIFICANTLY REMOVED FROM THE SULFONAMIDE BINDING POCKET OF CARBONIC ANHYDRASE II INFLUENCE BINDING CONSTANTS
分子名称: AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ...
著者Boriack, P.A, Christianson, D.W.
登録日1995-07-21
公開日1995-11-14
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Secondary interactions significantly removed from the sulfonamide binding pocket of carbonic anhydrase II influence inhibitor binding constants.
J.Med.Chem., 38, 1995
1CNY
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SECONDARY INTERACTIONS SIGNIFICANTLY REMOVED FROM THE SULFONAMIDE BINDING POCKET OF CARBONIC ANHYDRASE II INFLUENCE BINDING CONSTANTS
分子名称: CARBONIC ANHYDRASE II, MERCURY (II) ION, PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE, ...
著者Boriack, P.A, Christianson, D.W.
登録日1995-07-21
公開日1995-11-14
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Secondary interactions significantly removed from the sulfonamide binding pocket of carbonic anhydrase II influence inhibitor binding constants.
J.Med.Chem., 38, 1995
1QPL
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FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-707,587
分子名称: C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN, PROTEIN (FK506-BINDING PROTEIN)
著者Becker, J.W, Rotonda, J.
登録日1999-05-25
公開日1999-08-16
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献32-Indolyl ether derivatives of ascomycin: three-dimensional structures of complexes with FK506-binding protein.
J.Med.Chem., 42, 1999
5IY3
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Zika Virus Non-structural Protein NS1
分子名称: Genome polyprotein
著者Song, H, Qi, J, Shi, Y, Gao, G.F.
登録日2016-03-23
公開日2016-04-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Zika virus NS1 structure reveals diversity of electrostatic surfaces among flaviviruses
Nat.Struct.Mol.Biol., 23, 2016
1QPF
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FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858
分子名称: C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN, PROTEIN (FK506-BINDING PROTEIN), heptyl beta-D-glucopyranoside
著者Becker, J.W, Rotonda, J.
登録日1999-05-24
公開日1999-08-16
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献32-Indolyl ether derivatives of ascomycin: three-dimensional structures of complexes with FK506-binding protein.
J.Med.Chem., 42, 1999

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