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5CW2
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BU of 5cw2 by Molmil
Crystal structure of Epoxide Hydrolase A from Mycobacterium thermoresistibile
Descriptor: 1,3-DIPHENYLUREA, Putative epoxide hydrolase EPHA, SODIUM ION
Authors:Schulz, E.C, Wilmanns, M.
Deposit date:2015-07-27
Release date:2016-08-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: ADP-ribosylation factor 6, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE
Authors:Aizel, K, Biou, V, Cherfils, J.
Deposit date:2010-05-25
Release date:2010-08-18
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite: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
Descriptor: BROMIDE ION, CALCIUM ION, GLYCEROL, ...
Authors:Sippel, K.H, Robbins, A.H, Reutzel, R, McKenna, R.
Deposit date:2008-09-19
Release date:2009-06-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
Descriptor: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL
Authors: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)
Deposit date:2010-07-29
Release date:2010-08-18
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: 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, ...
Authors:Ceccarelli, C.
Deposit date:1994-11-22
Release date:1995-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: Antibody 17HD9, Heavy Chain, Light Chain, ...
Authors:Carrico, C.T.D, Strong, R.K.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
Descriptor: (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one, Estrogen receptor beta
Authors:Fitzgerald, P.M.D, Sharma, N.
Deposit date:2006-03-29
Release date:2006-10-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.85 Å)
Cite: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
Descriptor: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.249 Å)
Cite: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
Descriptor: (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.599 Å)
Cite: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
Descriptor: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (3.1 Å)
Cite: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
Descriptor: 5-chloro-1,3-benzoxazol-2-amine, IMIDAZOLE, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.23 Å)
Cite: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
Descriptor: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.446 Å)
Cite: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
Descriptor: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-9H-PURIN-6-AMINE
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
Descriptor: 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.001 Å)
Cite: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
Descriptor: 2,5-diketo-D-gluconic acid reductase A, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION
Authors:Sanli, G, Blaber, M.
Deposit date:2002-07-29
Release date:2003-08-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: RaCI2
Authors:Sheppard, D, Lea, S.M.
Deposit date:2016-02-25
Release date:2016-04-27
Last modified:2023-06-14
Method:SOLUTION NMR
Cite: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
Descriptor: 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, ...
Authors:Chung, C, Mosley, J, Liddle, J.
Deposit date:2012-05-01
Release date:2012-07-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite: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
Descriptor: 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, ...
Authors:Ceccarelli, C.
Deposit date:1994-11-22
Release date:1995-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: Alpha-conotoxin RgIA
Authors:Chhabra, S, Robinson, S, Norton, R.
Deposit date:2014-08-26
Release date:2014-11-26
Last modified:2023-06-14
Method:SOLUTION NMR
Cite: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
Descriptor: 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II), CHLORIDE ION, Lysozyme C, ...
Authors:McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D.
Deposit date:2006-06-10
Release date:2007-04-10
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite: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
Descriptor: CHLORIDE ION, Lysozyme C, NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE), ...
Authors:McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D.
Deposit date:2006-06-10
Release date:2007-04-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite: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
Descriptor: CALCIUM ION, PHOSPHOLIPASE A2
Authors:Zhang, H, Lin, Z.
Deposit date:2001-10-30
Release date:2002-10-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
Descriptor: MAGNESIUM ION, N-acylneuraminate-9-phosphatase, VANADATE ION
Authors:Klei, H.E.
Deposit date:2013-05-10
Release date:2013-06-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.699 Å)
Cite: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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