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5CW2
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BU of 5cw2 by Molmil
Crystal structure of Epoxide Hydrolase A from Mycobacterium thermoresistibile
分子名称: 1,3-DIPHENYLUREA, Putative epoxide hydrolase EPHA, SODIUM ION
著者Schulz, E.C, Wilmanns, M.
登録日2015-07-27
公開日2016-08-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The crystal structure of mycobacterial Epoxide Hydrolase A
To Be Published
3N5C
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BU of 3n5c by Molmil
Crystal Structure of Arf6DELTA13 complexed with GDP
分子名称: ADP-ribosylation factor 6, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE
著者Aizel, K, Biou, V, Cherfils, J.
登録日2010-05-25
公開日2010-08-18
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献SAXS and X-ray crystallography suggest an unfolding model for the GDP/GTP conformational switch of the small GTPase Arf6.
J.Mol.Biol., 402, 2010
3EKI
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BU of 3eki by Molmil
Structural insights of the Mycoplasma hyorhinis protein Mh-p37: A putative thiamine pyrophosphate transporter
分子名称: BROMIDE ION, CALCIUM ION, GLYCEROL, ...
著者Sippel, K.H, Robbins, A.H, Reutzel, R, McKenna, R.
登録日2008-09-19
公開日2009-06-23
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural insights into the extracytoplasmic thiamine-binding lipoprotein p37 of Mycoplasma hyorhinis
J.Bacteriol., 191, 2009
3O6O
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BU of 3o6o by Molmil
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021
分子名称: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL
著者Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC)
登録日2010-07-29
公開日2010-08-18
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
1EAT
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BU of 1eat by Molmil
NONPEPTIDIC INHIBITORS OF HUMAN LEUKOCYTE ELASTASE. 5. DESIGN, SYNTHESIS, AND X-RAY CRYSTALLOGRAPHY OF A SERIES OF ORALLY ACTIVE 5-AMINO-PYRIMIDIN-6-ONE-CONTAINING TRIFLUOROMETHYLKETONES
分子名称: 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE, PORCINE PANCREATIC ELASTASE, SODIUM ION, ...
著者Ceccarelli, C.
登録日1994-11-22
公開日1995-02-07
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Nonpeptidic inhibitors of human leukocyte elastase. 5. Design, synthesis, and X-ray crystallography of a series of orally active 5-aminopyrimidin-6-one-containing trifluoromethyl ketones.
J.Med.Chem., 38, 1995
4N9G
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BU of 4n9g by Molmil
Crystal Structure of a Computationally Designed RSV-Presenting Epitope Scaffold And Its Elicited Antibody 17HD9
分子名称: Antibody 17HD9, Heavy Chain, Light Chain, ...
著者Carrico, C.T.D, Strong, R.K.
登録日2013-10-21
公開日2014-02-12
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Proof of principle for epitope-focused vaccine design.
Nature, 507, 2014
2GIU
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BU of 2giu by Molmil
Human estrogen receptor beta ligand-binding domain in complex with compound 45
分子名称: (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one, Estrogen receptor beta
著者Fitzgerald, P.M.D, Sharma, N.
登録日2006-03-29
公開日2006-10-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The discovery of tetrahydrofluorenones as a new class of estrogen receptor beta-subtype selective ligands.
Bioorg.Med.Chem.Lett., 16, 2006
4QP4
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BU of 4qp4 by Molmil
Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
分子名称: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QPA
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BU of 4qpa by Molmil
Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP7
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BU of 4qp7 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.249 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP3
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BU of 4qp3 by Molmil
Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol
分子名称: (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.599 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP6
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BU of 4qp6 by Molmil
Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine
分子名称: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP2
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BU of 4qp2 by Molmil
Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine
分子名称: 5-chloro-1,3-benzoxazol-2-amine, IMIDAZOLE, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP8
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BU of 4qp8 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.446 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP1
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BU of 4qp1 by Molmil
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
分子名称: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-9H-PURIN-6-AMINE
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP9
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BU of 4qp9 by Molmil
Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
1M9H
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BU of 1m9h by Molmil
Corynebacterium 2,5-DKGR A and Phe 22 replaced with Tyr (F22Y), Lys 232 replaced with Gly (K232G), Arg 238 replaced with His (R238H)and Ala 272 replaced with Gly (A272G)in presence of NADH cofactor
分子名称: 2,5-diketo-D-gluconic acid reductase A, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION
著者Sanli, G, Blaber, M.
登録日2002-07-29
公開日2003-08-12
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural alteration of cofactor specificity in Corynebacterium 2,5-diketo-D-gluconic acid reductase
Protein Sci., 13, 2004
5IEC
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BU of 5iec by Molmil
Structural basis for therapeutic inhibition of complement C5
分子名称: RaCI2
著者Sheppard, D, Lea, S.M.
登録日2016-02-25
公開日2016-04-27
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Structural basis for therapeutic inhibition of complement C5.
Nat.Struct.Mol.Biol., 23, 2016
4ASK
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BU of 4ask by Molmil
CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1
分子名称: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ...
著者Chung, C, Mosley, J, Liddle, J.
登録日2012-05-01
公開日2012-07-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
1EAU
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BU of 1eau by Molmil
NONPEPTIDIC INHIBITORS OF HUMAN LEUKOCYTE ELASTASE. 6. DESIGN OF A POTENT, INTRATRACHEALLY ACTIVE, PYRIDONE-BASED TRIFLUOROMETHYL KETONE
分子名称: 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE, PORCINE PANCREATIC ELASTASE, SODIUM ION, ...
著者Ceccarelli, C.
登録日1994-11-22
公開日1995-02-07
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Nonpeptidic inhibitors of human leukocyte elastase. 6. Design of a potent, intratracheally active, pyridone-based trifluoromethyl ketone.
J.Med.Chem., 38, 1995
2MTO
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BU of 2mto by Molmil
Non-reducible analogues of alpha-conotoxin RgIA: [2,8]-cis dicarba RgIA
分子名称: Alpha-conotoxin RgIA
著者Chhabra, S, Robinson, S, Norton, R.
登録日2014-08-26
公開日2014-11-26
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
2H9J
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BU of 2h9j by Molmil
Structure of Hen egg white lysozyme soaked with Ni2-Xylylbicyclam
分子名称: 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II), CHLORIDE ION, Lysozyme C, ...
著者McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D.
登録日2006-06-10
公開日2007-04-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Configurations of nickel-cyclam antiviral complexes and protein recognition.
Chemistry, 13, 2007
2H9K
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BU of 2h9k by Molmil
Structure of Hen egg white lysozyme soaked with Ni-cyclam
分子名称: CHLORIDE ION, Lysozyme C, NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE), ...
著者McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D.
登録日2006-06-10
公開日2007-04-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Configurations of nickel-cyclam antiviral complexes and protein recognition.
Chemistry, 13, 2007
1GP7
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BU of 1gp7 by Molmil
Acidic Phospholipase A2 from venom of Ophiophagus Hannah
分子名称: CALCIUM ION, PHOSPHOLIPASE A2
著者Zhang, H, Lin, Z.
登録日2001-10-30
公開日2002-10-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure of a Cardiotoxic Phospholipase A(2) from Ophiophagus Hannah with the "Pancreatic Loop"
J.Struct.Biol., 138, 2002
4KNW
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BU of 4knw by Molmil
The crystal structure of human HDHD4 IN COMPLEX WITH MAGNESIUM AND THE PHOSPHATE MIMETIC VANADATE
分子名称: MAGNESIUM ION, N-acylneuraminate-9-phosphatase, VANADATE ION
著者Klei, H.E.
登録日2013-05-10
公開日2013-06-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.699 Å)
主引用文献Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
Bioorg.Med.Chem.Lett., 23, 2013

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