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5R9Y
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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
Descriptor: 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-04
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
1VQM
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The structure of the transition state analogue "DAN" bound to the large ribosomal subunit of haloarcula marismortui
Descriptor: 23S ribosomal rna, 5'-R(*CP*CP*(PPU)P*(PO2)P*(DA)P*C*C)-3'), 50S RIBOSOMAL PROTEIN L10E, ...
Authors:Schmeing, T.M, Steitz, T.A.
Deposit date:2004-12-16
Release date:2005-11-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Insights into the Roles of Water and the 2' Hydroxyl of the P Site tRNA in the Peptidyl Transferase Reaction.
Mol.Cell, 20, 2005
4NHK
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BU of 4nhk by Molmil
Crystal structure of Tpa1p from Saccharomyces cerevisiae, termination and polyadenylation protein 1, in complex with pyridine-2,4-dicarboxylic acid (2,4-PDCA)
Descriptor: GLYCEROL, MANGANESE (II) ION, PKHD-type hydroxylase TPA1, ...
Authors:Scotti, J.S, McDonough, M.A, Schofield, C.J.
Deposit date:2013-11-05
Release date:2014-11-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the Ribosomal Oxygenase OGFOD1 Provides Insights into the Regio- and Stereoselectivity of Prolyl Hydroxylases.
Structure, 23, 2015
1VF8
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BU of 1vf8 by Molmil
The Crystal Structure of Ym1 at 1.31 A Resolution
Descriptor: secretory protein
Authors:Liaw, S.H, Tsai, M.L, Chang, N.C.
Deposit date:2004-04-09
Release date:2005-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:The crystal structure of Ym1 at 1.31 A resolution
J.Struct.Biol., 148, 2004
3PR0
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BU of 3pr0 by Molmil
Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase
Descriptor: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C.
Deposit date:2010-11-29
Release date:2011-11-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
4NKX
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate progesterone
Descriptor: PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
Authors:Scott, E.E, Petrunak, E.M.
Deposit date:2013-11-13
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.794 Å)
Cite:Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
4NME
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BU of 4nme by Molmil
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine
Descriptor: 1,2-ETHANEDIOL, N-propargylglycine-modified flavin adenine dinucleotide, Proline dehydrogenase and Delta-1-pyrroline-5-carboxylate dehydrogenase
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.088 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
4NKY
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxyprogesterone
Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
Authors:Scott, E.E, Petrunak, E.M.
Deposit date:2013-11-13
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
4NMF
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BU of 4nmf by Molmil
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine and complexed with menadione bisulfite
Descriptor: (2R)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid, (2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid, 1,2-ETHANEDIOL, ...
Authors:Singh, H, Tanner, J.J.
Deposit date:2013-11-14
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structures of the PutA peripheral membrane flavoenzyme reveal a dynamic substrate-channeling tunnel and the quinone-binding site.
Proc.Natl.Acad.Sci.USA, 111, 2014
4NRE
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BU of 4nre by Molmil
The structure of human 15-lipoxygenase-2 with a substrate mimic
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Arachidonate 15-lipoxygenase B, CALCIUM ION, ...
Authors:Kobe, M.J, Neau, D.B, Mitchell, C.E, Bartlett, S.G, Newcomer, M.E.
Deposit date:2013-11-26
Release date:2014-02-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:The structure of human 15-lipoxygenase-2 with a substrate mimic.
J.Biol.Chem., 289, 2014
4NSH
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BU of 4nsh by Molmil
Carboplatin binding to HEWL in 0.2M NH4SO4, 0.1M NaAc in 25% PEG 4000 at pH 4.6
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Lysozyme C, ...
Authors:Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R.
Deposit date:2013-11-28
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Carboplatin binding to histidine.
Acta Crystallogr F Struct Biol Commun, 70, 2014
3PWK
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BU of 3pwk by Molmil
Crystal Structure of Aspartate beta-Semialdehide Dehydrogenase from Streptococcus pneumoniae with 2',5'-Adenosine diphosphate and D-2-aminoadipate
Descriptor: 1,2-ETHANEDIOL, 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE, Aspartate-semialdehyde dehydrogenase, ...
Authors:Pavlovsky, A.G, Viola, R.E.
Deposit date:2010-12-08
Release date:2012-01-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Chem.Biol.Drug Des., 79, 2012
3PIJ
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BU of 3pij by Molmil
beta-fructofuranosidase from Bifidobacterium longum - complex with fructose
Descriptor: Beta-fructofuranosidase, CHLORIDE ION, beta-D-fructofuranose
Authors:Bujacz, A, Bujacz, G, Redzynia, I, Krzepkowska-Jedrzejczak, M, Bielecki, S.
Deposit date:2010-11-06
Release date:2011-04-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of the apo form of beta-fructofuranosidase from Bifidobacterium longum and its complex with fructose
Febs J., 278, 2011
3PXS
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BU of 3pxs by Molmil
Crystal Structure of Diferrous MauG in Complex with Pre-Methylamine Dehydrogenase:
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, CALCIUM ION, ...
Authors:Yukl, E.T, Goblirsch, B.R.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystal Structures of CO and NO Adducts of MauG in Complex with Pre-Methylamine Dehydrogenase: Implications for the Mechanism of Dioxygen Activation.
Biochemistry, 50, 2011
4NPC
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BU of 4npc by Molmil
Crystal Structure of an Oxidoreductase, Short-Chain Dehydrogenase/Reductase Family Protein from Brucella suis
Descriptor: ACETATE ION, Sorbitol dehydrogenase
Authors:Dranow, D.M, Davies, D.R, Edwards, T.E, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2013-11-21
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal Structure of an Oxidoreductase, Short-Chain Dehydrogenase/Reductase Family Protein from Brucella suis
To be Published
4NEV
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BU of 4nev by Molmil
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Persch, E, Bryson, S, Pai, E.F, Krauth-Siegel, R.L, Diederich, F.
Deposit date:2013-10-30
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
3PZR
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BU of 3pzr by Molmil
Crystals structure of aspartate beta-Semialdehyde dehydrogenase from Vibrio Cholerae with NADP and product of S-carbamoyl-L-cysteine
Descriptor: Aspartate-semialdehyde dehydrogenase, CYSTEINE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Pavlovsky, A.G, Potente, N, Viola, R.E.
Deposit date:2010-12-14
Release date:2012-01-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Chem.Biol.Drug Des., 79, 2012
4NPR
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BU of 4npr by Molmil
Crystal Structure of the Family 12 Xyloglucanase from Aspergillus niveus
Descriptor: SULFATE ION, Xyloglucan-specific endo-beta-1,4-glucanase GH12
Authors:Cordeiro, R.L, Santos, C.R, Furtado, G.P, Damasio, A.R.L, Polizeli, M.L.T.M, Ward, R.J, Murakami, M.T.
Deposit date:2013-11-22
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of the Family 12 Xyloglucanase from Aspergillus niveus
To be Published
4NGK
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BU of 4ngk by Molmil
Previously de-ionized HEW lysozyme batch crystallized in 0.2 M CoCl2
Descriptor: CHLORIDE ION, COBALT (II) ION, Lysozyme C
Authors:Benas, P, Legrand, L, Ries-Kautt, M.
Deposit date:2013-11-02
Release date:2014-05-28
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
3Q11
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BU of 3q11 by Molmil
Crystals Structure of Aspartate beta-Semialdehyde Dehydrogenase from Streptococcus pneumoniae with NADP and aspartyl beta-difluorophosphonate
Descriptor: 1,2-ETHANEDIOL, 5,5-difluoro-4-oxo-5-phosphono-D-norvaline, Aspartate-semialdehyde dehydrogenase, ...
Authors:Pavlovsky, A.G, Viola, R.E, Faehnle, C.R.
Deposit date:2010-12-16
Release date:2012-01-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Chem.Biol.Drug Des., 79, 2012
1VJZ
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BU of 1vjz by Molmil
Crystal structure of Endoglucanase (TM1752) from Thermotoga maritima at 2.05 A resolution
Descriptor: endoglucanase
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2004-04-08
Release date:2004-04-13
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of Endoglucanase (TM1752) from Thermotoga maritima at 2.05 A resolution
To be published
4NHY
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BU of 4nhy by Molmil
Crystal structure of human OGFOD1, 2-oxoglutarate and iron-dependent oxygenase domain containing 1, in complex with pyridine-2,4-dicarboxylic acid (2,4-PDCA)
Descriptor: 2-oxoglutarate and iron-dependent oxygenase domain-containing protein 1, GLYCEROL, MANGANESE (II) ION, ...
Authors:Horita, S, McDonough, M.A, Schofield, C.J.
Deposit date:2013-11-05
Release date:2014-11-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:Structure of the Ribosomal Oxygenase OGFOD1 Provides Insights into the Regio- and Stereoselectivity of Prolyl Hydroxylases.
Structure, 23, 2015
3Q2A
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BU of 3q2a by Molmil
Toluene 4 monooxygenase HD complex with inhibitor p-aminobenzoate
Descriptor: 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-AMINOBENZOIC ACID, FE (III) ION, ...
Authors:Acheson, J.F, Bailey, L.J, Fox, B.G.
Deposit date:2010-12-19
Release date:2011-12-21
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Biochemistry, 51, 2012
1VEP
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BU of 1vep by Molmil
Crystal Structure Analysis of Triple (T47M/Y164E/T328N)/maltose of Bacillus cereus Beta-Amylase at pH 6.5
Descriptor: Beta-amylase, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Hirata, A, Adachi, M, Utsumi, S, Mikami, B.
Deposit date:2004-04-03
Release date:2005-05-24
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Engineering of the pH optimum of Bacillus cereus beta-amylase: conversion of the pH optimum from a bacterial type to a higher-plant type
Biochemistry, 43, 2004
1VKN
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Crystal structure of N-acetyl-gamma-glutamyl-phosphate reductase (TM1782) from Thermotoga maritima at 1.80 A resolution
Descriptor: N-acetyl-gamma-glutamyl-phosphate reductase
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2004-06-11
Release date:2004-06-22
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of N-acetyl-gamma-glutamyl-phosphate reductase (TM1782) from Thermotoga maritima at 1.80 A resolution
To be published

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