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4AC7
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BU of 4ac7 by Molmil
The crystal structure of Sporosarcina pasteurii urease in complex with citrate
Descriptor: 1,2-ETHANEDIOL, CITRATE ANION, HYDROXIDE ION, ...
Authors:Benini, S, Kosikowska, P, Cianci, M, Gonzalez Vara, A, Berlicki, L, Ciurli, S.
Deposit date:2011-12-14
Release date:2013-01-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The Crystal Structure of Sporosarcina Pasteurii Urease in a Complex with Citrate Provides New Hints for Inhibitor Design.
J.Biol.Inorg.Chem., 18, 2013
7AD0
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BU of 7ad0 by Molmil
X-ray structure of Mdm2 with modified p53 peptide
Descriptor: E3 ubiquitin-protein ligase Mdm2, Modified p53 peptide
Authors:Twarda-Clapa, A, Fortuna, P, Grudnik, P, Dubin, G, Berlicki, L, Holak, T.A.
Deposit date:2020-09-13
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Systematic ""foldamerization"" of peptide inhibiting p53-MDM2/X interactions by the incorporation of trans- or cis-2-aminocyclopentanecarboxylic acid residues
Eur.J.Med.Chem., 208, 2020
6OPJ
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BU of 6opj by Molmil
Menin in complex with peptide inhibitor 25
Descriptor: DIMETHYL SULFOXIDE, Menin, Peptide inhibitor 25, ...
Authors:Linhares, B.M, Fortuna, P, Cierpicki, T, Grembecka, J, Berlicki, L.
Deposit date:2019-04-25
Release date:2020-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5006572 Å)
Cite:Covalent and noncovalent constraints yield a figure eight-like conformation of a peptide inhibiting the menin-MLL interaction.
Eur.J.Med.Chem., 207, 2020
5DYF
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BU of 5dyf by Molmil
The crystal structure of Aminopeptidase N in complex with N-benzyl-1,2-diaminoethylphosphonic acid
Descriptor: Aminopeptidase N, GLYCEROL, IMIDAZOLE, ...
Authors:Nocek, B, Joachimiak, A, Vassiliou, S, Berlicki, L, Mucha, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2015-09-24
Release date:2015-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:The crystal structure of Aminopeptidase N in complex with N-benzyl-1,2-diaminoethylphosphonic acid
To Be Published
7ARS
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BU of 7ars by Molmil
The de novo designed hybrid alpha/beta-miniprotein (with Se-Methionine)
Descriptor: MAGNESIUM ION, alpha/beta-peptide, trifluoroacetic acid
Authors:Bejger, M, Fortuna, P, Drewniak-Switalska, M, Rypniewski, W, Berlicki, L.
Deposit date:2020-10-26
Release date:2021-07-14
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:A computationally designed beta-amino acid-containing miniprotein.
Chem.Commun.(Camb.), 57, 2021
7ARR
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BU of 7arr by Molmil
The de novo designed hybrid alpha/beta-miniprotein
Descriptor: CHLORIDE ION, MAGNESIUM ION, alpha/beta-peptide, ...
Authors:Bejger, M, Fortuna, P, Drewniak-Switalska, M, Rypniewski, W, Berlicki, L.
Deposit date:2020-10-26
Release date:2021-07-14
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:A computationally designed beta-amino acid-containing miniprotein.
Chem.Commun.(Camb.), 57, 2021
6AQN
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BU of 6aqn by Molmil
Crystal structure of PPK2 in complex with phosphonic acid inhibitor
Descriptor: GLYCEROL, Polyphosphate:AMP phosphotransferase, S,R MESO-TARTARIC ACID, ...
Authors:Nocek, B, Berlicki, l, Joachimiak, A, Yakunin, S.
Deposit date:2017-08-20
Release date:2019-01-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
6B18
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BU of 6b18 by Molmil
Crystal structure of PPK3 Class III in complex with inhibitor
Descriptor: GLYCEROL, PHOSPHATE ION, PPK3 Class III, ...
Authors:Nocek, B, Ruszkowski, M, Berlicki, L, Joachimiak, A, Yakunin, A.
Deposit date:2017-09-17
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
6AU0
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BU of 6au0 by Molmil
Crystal structure of PPK2 (Class III) in complex with bisphosphonate inhibitor (2-((3,5-dichlorophenyl)amino)ethane-1,1-diyl)diphosphonic acid
Descriptor: GLYCEROL, Polyphosphate:AMP phosphotransferase, {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
Authors:Nocek, B, Ruszkowski, M, Joachimiak, A, Berlicki, L, Yakunin, A.
Deposit date:2017-08-29
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
4PU2
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BU of 4pu2 by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine L-(R)-LeuP
Descriptor: Aminopeptidase N, GLYCEROL, LEUCINE PHOSPHONIC ACID, ...
Authors:Nocek, B, Vassiliou, S, Berlicki, L, Mulligan, R, Mucha, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2014-03-11
Release date:2014-06-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.095 Å)
Cite:Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine
To be Published
4PVB
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BU of 4pvb by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine (D-(S)-LeuP)
Descriptor: Aminopeptidase N, PHOSPHATE ION, SULFATE ION, ...
Authors:Nocek, B, Vassiliou, S, Berlicki, L, Mulligan, R, Mucha, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2014-03-16
Release date:2014-06-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of Aminopeptidase N in complex with the phosphonic acid analogue of leucine (D-(S)-LeuP)
To be Published
4PW4
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BU of 4pw4 by Molmil
Crystal structure of Aminopeptidase N in complex with phosphonic acid analogue of homophenylalanine L-(R)-hPheP
Descriptor: Aminopeptidase N, GLYCEROL, IMIDAZOLE, ...
Authors:Nocek, B, Mulligan, R, Vassiliou, S, Berlicki, L, Mucha, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2014-03-18
Release date:2014-06-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure of Aminopeptidase N in complex with phosphonic analogs of homophenylalanine
TO BE PUBLISHED
4QIR
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BU of 4qir by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-2-(pyridin-3-yl)ethylGlyP[CH2]Phe
Descriptor: 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid, Aminopeptidase N, GLYCEROL, ...
Authors:Nocek, B, Joachimiak, A, Berlicki, L, Vassiliou, S, Mucha, A.
Deposit date:2014-06-01
Release date:2014-09-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014
4QPE
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BU of 4qpe by Molmil
Crystal structure of Aminopeptidase N in complex with N-cyclohexyl-1,2-diaminoethylphosphonic acid
Descriptor: Aminopeptidase N, SULFATE ION, ZINC ION, ...
Authors:Nocek, B, Mulligan, R, Berlicki, L, Vassilious, S, Mucha, A, Joachimiak, A.
Deposit date:2014-06-23
Release date:2014-09-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.004 Å)
Cite:Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014
4QME
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BU of 4qme by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe
Descriptor: (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid, Aminopeptidase N, GLYCEROL, ...
Authors:Nocek, B, Vassilious, S, Mulligan, R, Berlicki, L, Mucha, A, Joachimiak, A.
Deposit date:2014-06-16
Release date:2014-10-01
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014
4QUO
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BU of 4quo by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(3-CH2NH2)
Descriptor: (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, Aminopeptidase N, GLYCEROL, ...
Authors:Nocek, B, Mulligan, R, Joachimiak, A, Vassiliou, S, Berlicki, L, Mucha, A.
Deposit date:2014-07-11
Release date:2014-09-10
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014
7ZCY
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BU of 7zcy by Molmil
Sporosarcina pasteurii urease (SPU) co-crystallized in the presence of an Ebselen-derivative and bound to Se atoms
Descriptor: 1,2-ETHANEDIOL, HYDROXIDE ION, N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide, ...
Authors:Mazzei, L, Ciurli, S, Cianci, M.
Deposit date:2022-03-29
Release date:2023-04-19
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Optimized Ebselen-Based Inhibitors of Bacterial Ureases with Nontypical Mode of Action.
J.Med.Chem., 66, 2023
8ALX
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BU of 8alx by Molmil
Structure of human PD-L1 in complex with inhibitor
Descriptor: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, AMINOMETHYLAMIDE, ACETATE ION, ...
Authors:Rodriguez, I, Grudnik, P, Holak, T, Magiera-Mularz, K.
Deposit date:2022-08-01
Release date:2023-08-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structural and biological characterization of pAC65, a macrocyclic peptide that blocks PD-L1 with equivalent potency to the FDA-approved antibodies.
Mol Cancer, 22, 2023
4CEX
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BU of 4cex by Molmil
1.59 A resolution Fluoride inhibited Sporosarcina pasteurii urease
Descriptor: 1,2-ETHANEDIOL, FLUORIDE ION, NICKEL (II) ION, ...
Authors:Benini, S, Cianci, M, Ciurli, S.
Deposit date:2013-11-12
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.589 Å)
Cite:Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
4CEU
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BU of 4ceu by Molmil
1.58 A resolution native Sporosarcina pasteurii urease
Descriptor: 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ...
Authors:Benini, S, Cianci, M, Ciurli, S.
Deposit date:2013-11-12
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
6AQE
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BU of 6aqe by Molmil
Crystal structure of PPK2 in complex with Mg ATP
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ...
Authors:Nocek, B, Joachimiak, A, Yakunin, A.
Deposit date:2017-08-19
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.805 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
6ANH
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BU of 6anh by Molmil
Crystal structure of PPK2 class III in complex with Guanosine 5-tetraphosphate
Descriptor: 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine, Polyphosphate:AMP phosphotransferase
Authors:Nocek, B, Joachimiak, A, Yakunin, A.
Deposit date:2017-08-13
Release date:2019-01-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
6ANG
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BU of 6ang by Molmil
Crystal structure of PPK2 Class III in the complex with AMP from Cytophaga hutchinsonii ATCC 33406
Descriptor: ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Polyphosphate:AMP phosphotransferase
Authors:Nocek, B, Joachimiak, A, Yakunin, A.
Deposit date:2017-08-13
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
6AN9
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BU of 6an9 by Molmil
Crystal structure of PPk2 class III in complex with ADP from Cytophaga hutchinsonii ATCC 33406
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Polyphosphate:AMP phosphotransferase
Authors:Nocek, B, Joachimiak, A, Yakunin, A.
Deposit date:2017-08-12
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Acs Catalysis, 8, 2018
4QHP
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BU of 4qhp by Molmil
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(4-CH2NH2)
Descriptor: (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, Aminopeptidase N, ...
Authors:Nocek, B, Joachimiak, A.
Deposit date:2014-05-28
Release date:2014-09-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014

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