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8CC4
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BU of 8cc4 by Molmil
LasB bound to phosphonic acid based inhibitor
分子名称: CALCIUM ION, Elastase, ZINC ION, ...
著者Mueller, R, Sikandar, A.
登録日2023-01-26
公開日2023-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Inhibitors of the Elastase LasB for the Treatment of Pseudomonas aeruginosa Lung Infections.
Acs Cent.Sci., 9, 2023
6WRP
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BU of 6wrp by Molmil
Crystal Structure of PI3-E12 Fab, An Antibody Against Human Parainfluenza Virus Type III
分子名称: 1,2-ETHANEDIOL, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Weidle, C, Pancera, M.
登録日2020-04-29
公開日2021-05-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Protective antibodies against human parainfluenza virus type 3 infection.
Mabs, 13, 2021
8CO3
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BU of 8co3 by Molmil
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
分子名称: 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, Carbonic anhydrase 12, ZINC ION
著者Leitans, J, Dvinskis, E, Tars, K.
登録日2023-02-26
公開日2023-12-13
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
J.Med.Chem., 66, 2023
8CO0
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BU of 8co0 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ...
著者Leitans, J, Tars, K.
登録日2023-02-25
公開日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect.
J.Med.Chem., 66, 2023
5J78
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BU of 5j78 by Molmil
Crystal structure of an Acetylating Aldehyde Dehydrogenase from Geobacillus thermoglucosidasius
分子名称: ACETATE ION, Acetaldehyde dehydrogenase (Acetylating), GLYCEROL, ...
著者Crennell, S.J, Extance, J.P, Danson, M.J.
登録日2016-04-06
公開日2016-09-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of an acetylating aldehyde dehydrogenase from the thermophilic ethanologen Geobacillus thermoglucosidasius.
Protein Sci., 25, 2016
5J7I
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BU of 5j7i by Molmil
Crystal structure of a Geobacillus thermoglucosidasius Acetylating Aldehyde Dehydrogenase in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5-DIPHOSPHORIBOSE, Acetaldehyde dehydrogenase (Acetylating)
著者Crennell, S.J, Extance, J.P, Danson, M.J.
登録日2016-04-06
公開日2016-09-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Structure of an acetylating aldehyde dehydrogenase from the thermophilic ethanologen Geobacillus thermoglucosidasius.
Protein Sci., 25, 2016
5TUQ
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BU of 5tuq by Molmil
Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase
分子名称: 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION
著者Kirby, K.A, Sarafianos, S.G.
登録日2016-11-07
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.705 Å)
主引用文献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
7Y86
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BU of 7y86 by Molmil
CcpS mutant
分子名称: UPF0297 protein A7J08_00425
著者Tang, J.S, Ran, T.T, Wang, W.W, Fan, H.J.
登録日2022-06-22
公開日2023-05-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A link between STK signalling and capsular polysaccharide synthesis in Streptococcus suis.
Nat Commun, 14, 2023
7Y8Z
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BU of 7y8z by Molmil
CcpS
分子名称: UPF0297 protein A7J08_00425
著者Tang, J.S, Ran, T.T, Wang, W.W, Fan, H.J.
登録日2022-06-24
公開日2023-05-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A link between STK signalling and capsular polysaccharide synthesis in Streptococcus suis.
Nat Commun, 14, 2023
2LVM
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BU of 2lvm by Molmil
Solution structure of human 53BP1 tandem Tudor domains in complex with a histone H4K20me2 peptide
分子名称: Histone H4, Tumor suppressor p53-binding protein 1
著者Cui, G, Botuyan, M, Mer, G.
登録日2012-07-07
公開日2012-12-12
最終更新日2013-04-03
実験手法SOLUTION NMR
主引用文献Acetylation limits 53BP1 association with damaged chromatin to promote homologous recombination.
Nat.Struct.Mol.Biol., 20, 2013
3QGT
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BU of 3qgt by Molmil
Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuthavong, Y.
登録日2011-01-24
公開日2011-06-29
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
7XMH
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BU of 7xmh by Molmil
Crystal structure of a rice class IIIb chitinase, Oschib2
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Putative class III chitinase
著者Jun, T, Tomoya, T, Tomoyuki, N, Takayuki, O.
登録日2022-04-25
公開日2023-05-03
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Characterization of two rice GH18 chitinases belonging to family 8 of plant pathogenesis-related proteins.
Plant Sci., 326, 2023
4FFV
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BU of 4ffv by Molmil
Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with 11A19 Fab
分子名称: 11A19 Fab heavy chain, 11A19 Fab light chain, Dipeptidyl peptidase 4
著者Wang, Z, Sudom, A, Walker, N.P, Min, X.
登録日2012-06-01
公開日2012-12-12
最終更新日2021-05-19
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition
To be published
4FFW
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BU of 4ffw by Molmil
Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin
分子名称: (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE, Dipeptidyl peptidase 4, Fab heavy chain, ...
著者Wang, Z, Sudom, A, Walker, N.P, Min, X.
登録日2012-06-01
公開日2012-12-12
最終更新日2021-05-19
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition
To be published
4QQC
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BU of 4qqc by Molmil
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain in Complex with FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations
分子名称: Fibroblast growth factor receptor 4, N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide, SULFATE ION
著者Huang, Z, Mohammadi, M.
登録日2014-06-27
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
4R6V
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BU of 4r6v by Molmil
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations
分子名称: Fibroblast growth factor receptor 4, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide, SULFATE ION
著者Huang, Z, Mohammadi, M.
登録日2014-08-26
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.353 Å)
主引用文献Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
6IUY
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BU of 6iuy by Molmil
Structure of DsGPDH of Dunaliella salina
分子名称: 1,3-DIHYDROXYACETONEPHOSPHATE, GLYCEROL, Glycerol-3-phosphate dehydrogenase [NAD(+)], ...
著者He, Q, Toh, J.D, Ero, R, Qiao, Z, Kumar, V, Gao, Y.G.
登録日2018-12-01
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The unusual di-domain structure of Dunaliella salina glycerol-3-phosphate dehydrogenase enables direct conversion of dihydroxyacetone phosphate to glycerol.
Plant J., 102, 2020
8XEP
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BU of 8xep by Molmil
Crystal structure of a Legionella pneumophila type IV effector in complex with ubiquitin
分子名称: SULFATE ION, Type IV effector MavL, Ubiquitin
著者Tan, J.X, Wang, X.F, Zhou, Y, Zhu, Y.Q.
登録日2023-12-12
公開日2024-05-01
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling.
Nature, 631, 2024
5V3B
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BU of 5v3b by Molmil
Human A20 OTU domain (WT) with acetamidylated C103
分子名称: Tumor necrosis factor alpha-induced protein 3
著者Langley, D.B, Christ, D, Grey, S.
登録日2017-03-07
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Denisovan, modern human and mouse TNFAIP3 alleles tune A20 phosphorylation and immunity.
Nat.Immunol., 20, 2019
5V3P
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BU of 5v3p by Molmil
Human A20 OTU domain (I325N) with acetamidylated C103
分子名称: Tumor necrosis factor alpha-induced protein 3
著者Langley, D.B, Christ, D, Grey, S.
登録日2017-03-07
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Denisovan, modern human and mouse TNFAIP3 alleles tune A20 phosphorylation and immunity.
Nat.Immunol., 20, 2019
5KAE
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BU of 5kae by Molmil
Crystal structure of human PI3K-gamma in complex with quinoline-containing inhibitor 5g
分子名称: 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2016-06-01
公開日2017-06-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430
To Be Published
7ZOC
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BU of 7zoc by Molmil
Crystal structure of the peptidase domain of collagenase H from Clostridium histolyticum in complex with N-aryl-2-alkylmercaptoacetamide-based inhibitor
分子名称: CALCIUM ION, Collagenase ColH, ZINC ION, ...
著者Schoenauer, E, Brandstetter, H.
登録日2022-04-25
公開日2023-05-10
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH
Chemrxiv, 2022
7AT6
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BU of 7at6 by Molmil
Structure of thaumatin collected by femtosecond serial crystallography on a COC membrane
分子名称: L(+)-TARTARIC ACID, R-1,2-PROPANEDIOL, SODIUM ION, ...
著者Martiel, I, Marsh, M, Vera, L, Huang, C.Y, Olieric, V, Leonarski, P, Nass, K, Padeste, C, Karpik, A, Wang, M, Pedrini, B.
登録日2020-10-29
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Commissioning results from the SwissMX instrument for fixed target macromolecular crystallography at SwissFEL
To Be Published
8PVQ
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BU of 8pvq by Molmil
Crystal Structure of Human PTX3 C-terminal domain
分子名称: Pentraxin-related protein PTX3
著者Levy, C.W.
登録日2023-07-18
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Pentraxin 3 mediated crosslinking of heavy chain hyaluronan complexes: new insights from structural and biophysical studies
To Be Published
5V0N
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BU of 5v0n by Molmil
BACE1 in complex with inhibitor 5g
分子名称: Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ...
著者Mesecar, A, Ghosh, A, Yen, Y.-C.
登録日2017-02-28
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.155 Å)
主引用文献Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017

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