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5JAD
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BU of 5jad by Molmil
Compound binding to Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)discovered through fragment screening
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Day, P.J, Woolford, A.J.-A.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
4YZP
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BU of 4yzp by Molmil
Crystal structure of a tri-modular GH5 (subfamily 4) endo-beta-1, 4-glucanase from Bacillus licheniformis
Descriptor: Cellulose hydrolase
Authors:Liberato, M.V, Popov, A, Polikarpov, I.
Deposit date:2015-03-25
Release date:2016-09-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism.
Sci Rep, 6, 2016
5JAH
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BU of 5jah by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
Descriptor: 1,5,5-trimethylimidazolidine-2,4-dione, CHLORIDE ION, Platelet-activating factor acetylhydrolase
Authors:Day, P.J.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
7DWC
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BU of 7dwc by Molmil
Bacteroides thetaiotaomicron VPI5482 BTAxe1
Descriptor: Xylanase
Authors:Wang, L.Y, Wang, Y.L, Xin, F.J, Sun, L.C.
Deposit date:2021-01-17
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.804 Å)
Cite:Rational Design for Broadened Substrate Specificity and Enhanced Activity of a Novel Acetyl Xylan Esterase from Bacteroides thetaiotaomicron.
J.Agric.Food Chem., 69, 2021
4Z26
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BU of 4z26 by Molmil
Mimivirus R135 (residues 51-702)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Putative GMC-type oxidoreductase R135
Authors:Klose, T, Rossmann, M.G.
Deposit date:2015-03-28
Release date:2015-05-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.915 Å)
Cite:A Mimivirus Enzyme that Participates in Viral Entry.
Structure, 23, 2015
1HEP
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BU of 1hep by Molmil
STRUCTURAL AND THERMODYNAMIC ANALYSIS OF COMPENSATING MUTATIONS WITHIN THE CORE OF CHICKEN EGG WHITE LYSOZYME
Descriptor: HEN EGG WHITE LYSOZYME
Authors:Wilson, K.P, Malcolm, B.A, Matthews, B.W.
Deposit date:1992-01-10
Release date:1993-10-31
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and thermodynamic analysis of compensating mutations within the core of chicken egg white lysozyme.
J.Biol.Chem., 267, 1992
4N8Z
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BU of 4n8z by Molmil
In situ lysozyme crystallized on a MiTeGen micromesh with benzamidine ligand
Descriptor: BENZAMIDINE, CHLORIDE ION, Lysozyme C, ...
Authors:Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S.
Deposit date:2013-10-18
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.
Acta Crystallogr.,Sect.D, 70, 2014
1GYD
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BU of 1gyd by Molmil
Structure of Cellvibrio cellulosa alpha-L-arabinanase
Descriptor: ARABINAN ENDO-1,5-ALPHA-L-ARABINOSIDASE A
Authors:Nurizzo, D, Turkenburg, J.P, Charnock, S.J, Roberts, S.M, Dodson, E.J, McKie, V.A, Taylor, E.J, Gilbert, H.J, Davies, G.J.
Deposit date:2002-04-23
Release date:2002-08-23
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cellvibrio japonicus alpha-L-arabinanase 43A has a novel five-blade beta-propeller fold.
Nat. Struct. Biol., 9, 2002
1GYP
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BU of 1gyp by Molmil
CRYSTAL STRUCTURE OF GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM LEISHMANIA MEXICANA: IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN AND A NEW POSITION FOR THE INORGANIC PHOSPHATE BINDING SITE
Descriptor: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION
Authors:Kim, H, Feil, I.K, Verlinde, C.L.M.J, Petra, P.H, Hol, W.G.J.
Deposit date:1995-08-01
Release date:1995-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of glycosomal glyceraldehyde-3-phosphate dehydrogenase from Leishmania mexicana: implications for structure-based drug design and a new position for the inorganic phosphate binding site.
Biochemistry, 34, 1995
3NKD
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BU of 3nkd by Molmil
Structure of CRISP-associated protein Cas1 from Escherichia coli str. K-12
Descriptor: CRISPR-associated protein Cas1
Authors:Nocek, B, Skarina, T, Beloglazova, N, Savchenko, A, Joachimiak, A, Yakunin, A.
Deposit date:2010-06-18
Release date:2010-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A dual function of the CRISPR-Cas system in bacterial antivirus immunity and DNA repair.
Mol.Microbiol., 79, 2011
1GOW
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BU of 1gow by Molmil
BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS
Descriptor: BETA-GLYCOSIDASE
Authors:Pearl, L.H, Aguilar, C.F, Sanderson, I.
Deposit date:1996-09-19
Release date:1997-08-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of the beta-glycosidase from the hyperthermophilic archeon Sulfolobus solfataricus: resilience as a key factor in thermostability.
J.Mol.Biol., 271, 1997
3NKN
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BU of 3nkn by Molmil
Crystal structure of mouse autotaxin in complex with 14:0-LPA
Descriptor: (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Nishimasu, H, Ishitani, R, Mihara, E, Takagi, J, Aoki, J, Nureki, O.
Deposit date:2010-06-20
Release date:2011-01-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of autotaxin and insight into GPCR activation by lipid mediators
Nat.Struct.Mol.Biol., 18, 2011
1GRB
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BU of 1grb by Molmil
SUBSTRATE BINDING AND CATALYSIS BY GLUTATHIONE REDUCTASE AS DERIVED FROM REFINED ENZYME: SUBSTRATE CRYSTAL STRUCTURES AT 2 ANGSTROMS RESOLUTION
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Karplus, P.A, Schulz, G.E.
Deposit date:1992-12-15
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Substrate binding and catalysis by glutathione reductase as derived from refined enzyme: substrate crystal structures at 2 A resolution.
J.Mol.Biol., 210, 1989
1U2Y
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BU of 1u2y by Molmil
In situ extension as an approach for identifying novel alpha-amylase inhibitors, structure containing D-gluconhydroximo-1,5-lactam
Descriptor: (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ...
Authors:Numao, S, Li, C, Damager, I, Wrodnigg, T.M, Begum, A, Overall, C.M, Brayer, G.D, Withers, S.G.
Deposit date:2004-07-20
Release date:2004-09-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:In Situ Extension as an Approach for Identifying Novel alpha-Amylase Inhibitors.
J.Biol.Chem., 279, 2004
5R87
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BU of 5r87 by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-04-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 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
3N0U
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BU of 3n0u by Molmil
Crystal structure of Tm1821, the 8-oxoguanine DNA glycosylase of Thermotoga maritima
Descriptor: Probable N-glycosylase/DNA lyase, SODIUM ION
Authors:Cooper, D.R, Roy, A, Derewenda, Z.S, Integrated Center for Structure and Function Innovation (ISFI)
Deposit date:2010-05-14
Release date:2011-04-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of Tm1821, the 8-oxoguanine DNA glycosylase of Thermotoga maritima
To be Published
3MZS
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BU of 3mzs by Molmil
Crystal Structure of Cytochrome P450 CYP11A1 in complex with 22-hydroxy-cholesterol
Descriptor: (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol, Cholesterol side-chain cleavage enzyme, ISOPROPYL ALCOHOL, ...
Authors:Stout, C.D, Annalora, A, Mast, N, Pikuleva, I.
Deposit date:2010-05-12
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis for Three-step Sequential Catalysis by the Cholesterol Side Chain Cleavage Enzyme CYP11A1.
J.Biol.Chem., 286, 2011
5R8L
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BU of 5r8l by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-04-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.56 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
1HD7
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BU of 1hd7 by Molmil
A Second Divalent Metal Ion in the Active Site of a New Crystal Form of Human Apurinic/Apyridinimic Endonuclease, Ape1, and its Implications for the Catalytic Mechanism
Descriptor: DNA-(APURINIC OR APYRIMIDINIC SITE) LYASE, LEAD (II) ION
Authors:Beernink, P.T, Segelke, B.W, Rupp, B.
Deposit date:2000-11-09
Release date:2001-02-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Two Divalent Metal Ions in the Active Site of a New Crystal Form of Human Apurinic/Apyrimidinic Endonuclease, Ape1: Implications for the Catalytic Mechanism
J.Mol.Biol., 307, 2001
5JFG
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BU of 5jfg by Molmil
Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, DNA repair and recombination protein RadA, ...
Authors:Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M.
Deposit date:2016-04-19
Release date:2016-10-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Humanisation of RadA from Pyrococcus furiosus
To Be Published
1GT8
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BU of 1gt8 by Molmil
DIHYDROPYRIMIDINE DEHYDROGENASE (DPD) FROM PIG, TERNARY COMPLEX WITH NADPH AND URACIL-4-ACETIC ACID
Descriptor: DIHYDROPYRIMIDINE DEHYDROGENASE, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Dobritzsch, D, Ricagno, S, Schneider, G, Schnackerz, K.D, Lindqvist, Y.
Deposit date:2002-01-14
Release date:2002-04-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal structure of the productive ternary complex of dihydropyrimidine dehydrogenase with NADPH and 5-iodouracil. Implications for mechanism of inhibition and electron transfer.
J. Biol. Chem., 277, 2002
3N1X
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BU of 3n1x by Molmil
X-ray Crystal Structure of Toluene/o-Xylene Monooxygenase Hydroxylase T201C Mutant
Descriptor: 1,2-ETHANEDIOL, FE (III) ION, HYDROXIDE ION, ...
Authors:Sazinsky, M.H, McCormick, M.S, Lippard, S.J.
Deposit date:2010-05-17
Release date:2010-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Active Site Threonine Facilitates Proton Transfer during Dioxygen Activation at the Diiron Center of Toluene/o-Xylene Monooxygenase Hydroxylase.
J.Am.Chem.Soc., 132, 2010
5R93
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BU of 5r93 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
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 (1.489 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
1GTE
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BU of 1gte by Molmil
DIHYDROPYRIMIDINE DEHYDROGENASE (DPD) FROM PIG, BINARY COMPLEX WITH 5-IODOURACIL
Descriptor: 5-IODOURACIL, DIHYDROPYRIMIDINE DEHYDROGENASE, FLAVIN MONONUCLEOTIDE, ...
Authors:Dobritzsch, D, Ricagno, S, Schneider, G, Schnackerz, K.D, Lindqvist, Y.
Deposit date:2002-01-15
Release date:2002-04-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the productive ternary complex of dihydropyrimidine dehydrogenase with NADPH and 5-iodouracil. Implications for mechanism of inhibition and electron transfer.
J. Biol. Chem., 277, 2002
4MOR
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BU of 4mor by Molmil
Pyranose 2-oxidase H450G/V546C double mutant with 3-fluorinated galactose
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-deoxy-3-fluoro-beta-D-galactopyranose, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ...
Authors:Tan, T.C, Spadiut, O, Gandini, R, Haltrich, D, Divne, C.
Deposit date:2013-09-12
Release date:2014-02-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Basis for Binding of Fluorinated Glucose and Galactose to Trametes multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion.
Plos One, 9, 2014

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