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5RSB
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BU of 5rsb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697
分子名称: 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Non-structural protein 3
著者Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-09-28
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
3QS0
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BU of 3qs0 by Molmil
Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with a bound N-acetylglucosamine in the diffusion channel at 2.5 A resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, L(+)-TARTARIC ACID, ...
著者Dube, D, Sharma, P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P.
登録日2011-02-19
公開日2011-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with a bound N-acetylglucosamine in the diffusion channel AT 2.5 A resolution
To be Published
2CKM
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BU of 2ckm by Molmil
Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (7 carbon linker)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE
著者Brumshtein, B, Rydberg, E.H, Greenblatt, H.M, Wong, D.M, Shaya, D, Williams, L.D, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L.
登録日2006-04-20
公開日2006-09-04
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge.
J. Med. Chem., 49, 2006
4JLT
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BU of 4jlt by Molmil
Crystal structure of P450 2B4(H226Y) in complex with paroxetine
分子名称: 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, GLYCEROL, ...
著者Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R.
登録日2013-03-13
公開日2013-06-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights into Ligand Binding and Clusters of Conformational States.
J.Pharmacol.Exp.Ther., 346, 2013
1FHD
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BU of 1fhd by Molmil
CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED IMIDAZOLE INHIBITOR
分子名称: 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, BETA-1,4-XYLANASE, beta-D-xylopyranose
著者Notenboom, V, Williams, S.J, Hoos, R, Withers, S.G, Rose, D.R.
登録日2000-07-31
公開日2000-08-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Detailed structural analysis of glycosidase/inhibitor interactions: complexes of Cex from Cellulomonas fimi with xylobiose-derived aza-sugars.
Biochemistry, 39, 2000
2C6N
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Structure of human somatic angiontensin-I converting enzyme N domain with lisinopril
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
著者Corradi, H.R, Schwager, S.L.U, Nichinda, A, Sturrock, E.D, Acharya, K.R.
登録日2005-11-10
公開日2006-03-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structure of the N domain of human somatic angiotensin I-converting enzyme provides a structural basis for domain-specific inhibitor design.
J. Mol. Biol., 357, 2006
1P33
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BU of 1p33 by Molmil
Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX
分子名称: METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1
著者Zhao, H, Bray, T, Ouellette, M, Zhao, M, Ferre, R.A, Matthews, D, Whiteley, J.M, Varughese, K.I.
登録日2003-04-16
公開日2003-09-02
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Structure of pteridine reductase (PTR1) from Leishmania tarentolae.
Acta Crystallogr.,Sect.D, 59, 2003
4F8N
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BU of 4f8n by Molmil
X-ray structure of PsaA from Yersinia pestis, in complex with galactose and phosphate choline
分子名称: CHLORIDE ION, GUANIDINE, PHOSPHOCHOLINE, ...
著者Bao, R, Esser, L, Xia, D.
登録日2012-05-17
公開日2013-05-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis.
Proc.Natl.Acad.Sci.USA, 110, 2013
5OP5
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BU of 5op5 by Molmil
Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor
分子名称: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1
著者Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E.
登録日2017-08-09
公開日2017-10-25
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
3DSL
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BU of 3dsl by Molmil
The Three-dimensional Structure of Bothropasin, the Main Hemorrhagic Factor from Bothrops jararaca venom.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FUROYL-LEUCINE, ...
著者Muniz, J.R.C, Ambrosio, A, Selistre-de-Araujo, H.S, Oliva, G, Garratt, R.C, Souza, D.H.F.
登録日2008-07-13
公開日2008-10-21
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The three-dimensional structure of bothropasin, the main hemorrhagic factor from Bothrops jararaca venom: Insights for a new classification of snake venom metalloprotease subgroups.
Toxicon, 52, 2008
2ONC
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BU of 2onc by Molmil
Crystal structure of human DPP-4
分子名称: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L.
登録日2007-01-23
公開日2008-03-04
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV.
J.Med.Chem., 50, 2007
1MCE
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BU of 1mce by Molmil
PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS
分子名称: Immunoglobulin lambda-1 light chain, PEPTIDE N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-B-ALA-OH
著者Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W.
登録日1993-02-25
公開日1994-01-31
最終更新日2022-04-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Principles and pitfalls in designing site-directed peptide ligands.
Proteins, 16, 1993
1MCN
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BU of 1mcn by Molmil
PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS
分子名称: IMMUNOGLOBULIN LAMBDA DIMER MCG (LIGHT CHAIN), PEPTIDE N-ACETYL-D-HIS-L-PRO-NH2
著者Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W.
登録日1993-02-25
公開日1994-01-31
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Principles and pitfalls in designing site-directed peptide ligands.
Proteins, 16, 1993
1ZI9
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BU of 1zi9 by Molmil
Crystal Structure Analysis of the dienelactone hydrolase (E36D, C123S) mutant- 1.5 A
分子名称: Carboxymethylenebutenolidase, GLYCEROL, SULFATE ION
著者Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L.
登録日2005-04-27
公開日2005-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase.
Acta Crystallogr.,Sect.D, 61, 2005
1ZJ4
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BU of 1zj4 by Molmil
Crystal Structure Analysis of the dienelactone hydrolase mutant (E36D, C123S) bound with the PMS moiety of the protease inhibitor, Phenylmethylsulfonyl fluoride (PMSF)- 1.7 A
分子名称: Carboxymethylenebutenolidase, GLYCEROL, SULFATE ION
著者Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L.
登録日2005-04-28
公開日2005-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase.
Acta Crystallogr.,Sect.D, 61, 2005
3SI1
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Structure of glycosylated murine glutaminyl cyclase
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glutaminyl-peptide cyclotransferase, ZINC ION
著者Dambe, T, Carrillo, D, Parthier, C, Stubbs, M.T.
登録日2011-06-17
公開日2011-06-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center.
Biochemistry, 50, 2011
4BAM
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BU of 4bam by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
1ZIX
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BU of 1zix by Molmil
Crystal Structure Analysis of the dienelactone hydrolase mutant (E36D, R105H, C123S, G211D, K234N)- 1.8 A
分子名称: Carboxymethylenebutenolidase, GLYCEROL
著者Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L.
登録日2005-04-27
公開日2005-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase.
Acta Crystallogr.,Sect.D, 61, 2005
4BAH
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Thrombin in complex with inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAQ
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BU of 4baq by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
2FHF
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Crystal Structure Analysis of Klebsiella pneumoniae pullulanase complexed with maltotetraose
分子名称: Alpha-dextrin endo-1,6-alpha-glucosidase, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
著者Mikami, B, Iwamoto, H, Katsuya, Y, Yoon, H.-J, Demirkan-Sarikaya, E, Malle, D.
登録日2005-12-23
公開日2006-06-13
最終更新日2022-03-09
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of pullulanase: evidence for parallel binding of oligosaccharides in the active site
J.Mol.Biol., 359, 2006
1OVP
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LecB (PA-LII) in complex with fructose
分子名称: CALCIUM ION, beta-D-fructopyranose, hypothetical protein LecB
著者Loris, R, Tielker, D, Jaeger, K.-E, Wyns, L.
登録日2003-03-27
公開日2003-09-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural Basis of Carbohydrate Recognition by the Lectin LecB from Pseudomonas aeruginosa
J.MOL.BIOL., 331, 2003
4BPG
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Crystal structure of Bacillus subtilis DltC
分子名称: D-ALANINE--POLY(PHOSPHORIBITOL) LIGASE SUBUNIT 2
著者Yonus, H, Zimmermann, S, Neumann, P, Stubbs, M.T.
登録日2013-05-26
公開日2014-06-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献High-Resolution Structures of the D-Alanyl Carrier Protein (Dcp) Dltc from Bacillus Subtilis Reveal Equivalent Conformations of Apo- and Holo-Forms
FEBS Lett., 589, 2015
3PG3
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Human p38 MAP Kinase in Complex with RL182
分子名称: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Gruetter, C, Simard, J.R, Getlik, M, Rauh, D.
登録日2010-10-29
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha
To be Published
4NTW
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Structure of acid-sensing ion channel in complex with snake toxin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, Basic phospholipase A2 homolog Tx-beta, ...
著者Baconguis, I, Bohlen, C.J, Goehring, A, Julius, D, Gouaux, E.
登録日2013-12-02
公開日2014-02-19
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献X-ray structure of Acid-sensing ion channel 1-snake toxin complex reveals open state of a na(+)-selective channel.
Cell(Cambridge,Mass.), 156, 2014

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