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6Q6O
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BU of 6q6o by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: CHOLIC ACID, Nuclear receptor ROR-gamma, propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
Authors:Kallen, J.
Deposit date:2018-12-11
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
3FHJ
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BU of 3fhj by Molmil
Independent saturation of three TrpRS subsites generates a partially-assembled state similar to those observed in molecular simulations
Descriptor: ADENOSINE MONOPHOSPHATE, PHOSPHATE ION, TRYPTOPHAN, ...
Authors:Laowanapiban, P, Kapustina, M, Vonrhein, C, Delarue, M, Koehl, P, Carter Jr, C.W.
Deposit date:2008-12-09
Release date:2009-02-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Independent saturation of three TrpRS subsites generates a partially assembled state similar to those observed in molecular simulations.
Proc.Natl.Acad.Sci.Usa, 106, 2009
3P3U
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BU of 3p3u by Molmil
Human transthyretin (TTR) complexed with 5-(2-ethoxyphenyl)-3-(pyridin-4-yl)-1,2,4-oxadiazole
Descriptor: 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine, Transthyretin
Authors:Connelly, S, Wilson, I.A.
Deposit date:2010-10-05
Release date:2011-08-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Sci Transl Med, 3, 2011
3F6J
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BU of 3f6j by Molmil
F17a-G lectin domain with bound GlcNAc(beta1-3)Gal
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-methyl beta-D-galactopyranoside, F17a-G
Authors:Buts, L, de Boer, A, Olsson, J.D.M, Jonckheere, W, De Kerpel, M, De Genst, E, Guerardel, Y, Willaert, R, Wyns, L, Wuhrer, M, Oscarson, S, De Greve, H, Bouckaert, J.
Deposit date:2008-11-06
Release date:2009-11-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Sampling of Glycan Interaction Profiles Reveals Mucosal Receptors for Fimbrial Adhesins of Enterotoxigenic Escherichia coli
Biology, 2, 2013
3FK1
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BU of 3fk1 by Molmil
E. coli EPSP synthase (TIPS mutation) liganded with S3P and glyphosate
Descriptor: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, N-(phosphonomethyl)glycine, ...
Authors:Schonbrunn, E.
Deposit date:2008-12-15
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
7QG4
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BU of 7qg4 by Molmil
Apo crystal structure of a mutant of SN243 (D415N)
Descriptor: SN243, SULFATE ION, ZINC ION
Authors:Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F.
Deposit date:2021-12-07
Release date:2022-10-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Functional metagenomic screening identifies an unexpected beta-glucuronidase.
Nat.Chem.Biol., 18, 2022
6Q7H
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BU of 6q7h by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid, Nuclear receptor ROR-gamma
Authors:Kallen, J.
Deposit date:2018-12-13
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
3P01
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BU of 3p01 by Molmil
Crystal structure of two-component response regulator from Nostoc sp. PCC 7120
Descriptor: Two-component response regulator
Authors:Chang, C, Mack, J, Feldman, B, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2010-09-27
Release date:2010-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal structure of two-component response regulator from Nostoc sp. PCC 7120
TO BE PUBLISHED
3DXD
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BU of 3dxd by Molmil
Crystal structure of the intracellular domain of human APP (T668E mutant) in complex with Fe65-PTB2
Descriptor: Amyloid beta A4 protein, Amyloid beta A4 protein-binding family B member 1
Authors:Radzimanowski, J, Sinning, I, Wild, K.
Deposit date:2008-07-24
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the intracellular domain of the amyloid precursor protein in complex with Fe65-PTB2.
Embo Rep., 9, 2008
6XMR
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BU of 6xmr by Molmil
X-ray crystallographic structure model of Lactococcus lactis prolidase mutant H38S
Descriptor: Aminopeptidase P family protein, MANGANESE (II) ION
Authors:Xu, S, Grochulski, P, Tanaka, T.
Deposit date:2020-06-30
Release date:2020-07-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystallographic structure of recombinant Lactococcus lactis prolidase to support proposed structure-function relationships.
Biochim Biophys Acta Proteins Proteom, 1865, 2017
6PYL
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BU of 6pyl by Molmil
Crystal Structure of HLA-B*2703 in complex with KK10, an HIV peptide
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27:03 alpha chain, ...
Authors:Gras, S.
Deposit date:2019-07-30
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
3DUV
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BU of 3duv by Molmil
Crystal structure of 3-deoxy-manno-octulosonate cytidylyltransferase from Haemophilus influenzae complexed with the substrate 3-deoxy-manno-octulosonate in the-configuration
Descriptor: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid, 3-deoxy-manno-octulosonate cytidylyltransferase, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL
Authors:Yoon, H.J, Ku, M.J, Mikami, B, Suh, S.W.
Deposit date:2008-07-18
Release date:2008-12-09
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of 3-deoxy-manno-octulosonate cytidylyltransferase from Haemophilus influenzae complexed with the substrate 3-deoxy-manno-octulosonate in the beta-configuration.
Acta Crystallogr.,Sect.D, 64, 2008
6Q9Y
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BU of 6q9y by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 16 AT 1.20A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide, Protein Mdm4
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
3P76
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BU of 3p76 by Molmil
X-ray crystal structure of Aquifex aeolicus LpxC complexed SCH1379777
Descriptor: IMIDAZOLE, N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ...
Authors:Orth, P.
Deposit date:2010-10-12
Release date:2011-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design and synthesis of potent Gram-negative specific LpxC inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3ONL
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BU of 3onl by Molmil
yeast Ent3_ENTH-Vti1p_Habc complex structure
Descriptor: Epsin-3, t-SNARE VTI1
Authors:Wang, J, Fang, P, Niu, L, Teng, M.
Deposit date:2010-08-29
Release date:2011-07-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Epsin N-terminal homology domains bind on opposite sides of two SNAREs
Proc.Natl.Acad.Sci.USA, 108, 2011
3E3T
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BU of 3e3t by Molmil
Structure of porcine pancreatic elastase with the magic triangle I3C
Descriptor: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Elastase-1, IODIDE ION, ...
Authors:Beck, T, Gruene, T, Sheldrick, G.M.
Deposit date:2008-08-08
Release date:2008-10-28
Last modified:2012-04-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A magic triangle for experimental phasing of macromolecules
Acta Crystallogr.,Sect.D, 64, 2008
3E45
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BU of 3e45 by Molmil
Q138F HincII bound to Noncognate DNA (GTGCAC) and Ca2+
Descriptor: 5'-D(*DGP*DCP*DCP*DGP*DGP*DTP*DGP*DCP*DAP*DCP*DCP*DGP*DGP*DC)-3', CALCIUM ION, SODIUM ION, ...
Authors:Horton, N.C, Babic, A.C, Little, E.J, Manohar, V.M.
Deposit date:2008-08-08
Release date:2008-08-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:DNA distortion and specificity in a sequence-specific endonuclease.
J.Mol.Biol., 383, 2008
6Q6J
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BU of 6q6j by Molmil
Human phosphoserine phosphatase with substrate analogue homo-cysteic acid
Descriptor: (2~{S})-2-azanyl-4-sulfo-butanoic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Wouters, J, Haufroid, M, Mirgaux, M.
Deposit date:2018-12-11
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.985 Å)
Cite:Crystal structures and snapshots along the reaction pathway of human phosphoserine phosphatase.
Acta Crystallogr D Struct Biol, 75, 2019
6XFO
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BU of 6xfo by Molmil
Orthorhombic crystal form of Striga hermonthica Dwarf14 (ShD14)
Descriptor: ACETATE ION, D14, MAGNESIUM ION
Authors:Hamiaux, C, Snowden, K.C.
Deposit date:2020-06-15
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:To be published
To Be Published
3OPO
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BU of 3opo by Molmil
Crystal structure of the membrane fusion protein CusB from Escherichia coli
Descriptor: Cation efflux system protein cusB, SILVER ION
Authors:Su, C.-C.
Deposit date:2010-09-01
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.848 Å)
Cite:Crystal structure of the membrane fusion protein CusB from Escherichia coli.
J.Mol.Biol., 393, 2009
7OY7
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BU of 7oy7 by Molmil
Crystal structure of a trapped Pab-AGOG/double-standed DNA covalent intermediate (DNA containing cytosine opposite to lesion)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*CP*AP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*(PED)P*TP*TP*TP*CP*T)-3'), ...
Authors:Coste, F, Goffinont, S, Flament, D, Castaing, B.
Deposit date:2021-06-23
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and functional determinants of the archaeal 8-oxoguanine-DNA glycosylase AGOG for DNA damage recognition and processing.
Nucleic Acids Res., 50, 2022
3OM5
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BU of 3om5 by Molmil
Crystal structure of B. megaterium levansucrase mutant N252A
Descriptor: CALCIUM ION, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ...
Authors:Strube, C.P, Homann, A, Gamer, M, Jahn, D, Seibel, J, Heinz, D.W.
Deposit date:2010-08-26
Release date:2011-03-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Polysaccharide Synthesis of the Levansucrase SacB from Bacillus megaterium Is Controlled by Distinct Surface Motifs.
J.Biol.Chem., 286, 2011
3ONK
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BU of 3onk by Molmil
yeast Ent3_ENTH domain
Descriptor: Epsin-3
Authors:Wang, J, Fang, P, Niu, L, Teng, M.
Deposit date:2010-08-29
Release date:2011-07-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Epsin N-terminal homology domains bind on opposite sides of two SNAREs
Proc.Natl.Acad.Sci.USA, 108, 2011
3E7I
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BU of 3e7i by Molmil
Structure of murine inos oxygenase domain with inhibitor AR-C94864
Descriptor: (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ...
Authors:Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D.
Deposit date:2008-08-18
Release date:2008-10-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
3E7T
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BU of 3e7t by Molmil
Structure of murine iNOS oxygenase domain with inhibitor AR-C102222
Descriptor: 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE, 7,8-DIHYDROBIOPTERIN, Nitric oxide synthase, ...
Authors:Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D.
Deposit date:2008-08-18
Release date:2008-10-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008

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