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6B8E
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BU of 6b8e by Molmil
Multiconformer model of apo WT PTP1B with glycerol at 180 K
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
Deposit date:2017-10-06
Release date:2018-06-20
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
2CIO
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BU of 2cio by Molmil
The high resolution x-ray structure of papain complexed with fragments of the Trypanosoma brucei cysteine protease inhibitor ICP.
Descriptor: ACETATE ION, GLYCEROL, INHIBITOR OF CYSTEINE PEPTIDASE, ...
Authors:Alphey, M.S, Hunter, W.N.
Deposit date:2006-03-24
Release date:2006-05-18
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:High-Resolution Complex of Papain with Remnants of a Cysteine Protease Inhibitor Derived from Trypanosoma Brucei
Acta Crystallogr.,Sect.F, 62, 2006
7B4R
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BU of 7b4r by Molmil
Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
Descriptor: COENZYME A, MANGANESE (II) ION, N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea, ...
Authors:Maveyraud, L, Carivenc, C, Blanger, C, Mourey, L.
Deposit date:2020-12-02
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
7B4S
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BU of 7b4s by Molmil
Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and compound 153786 from the NCI Open Database
Descriptor: 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione, COENZYME A, MANGANESE (II) ION, ...
Authors:Maveyraud, L, Carivenc, C, Mourey, L.
Deposit date:2020-12-02
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
3IRO
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BU of 3iro by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate
Descriptor: 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine, ACETATE ION, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
Deposit date:2009-08-24
Release date:2010-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
3C2U
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BU of 3c2u by Molmil
Structure of the two subsite D-xylosidase from Selenomonas ruminantium in complex with 1,3-bis[tris(hydroxymethyl)methylamino]propane
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Xylosidase/arabinosidase
Authors:Brunzelle, J.S, Jordan, D.B, McCaslin, D.R, Olczak, A, Wawrzak, A.
Deposit date:2008-01-25
Release date:2008-04-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of the two-subsite beta-d-xylosidase from Selenomonas ruminantium in complex with 1,3-bis[tris(hydroxymethyl)methylamino]propane.
Arch.Biochem.Biophys., 474, 2008
3INV
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BU of 3inv by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP AND C-448 ANTIFOLATE
Descriptor: 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
Authors:Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
Deposit date:2009-08-13
Release date:2010-07-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
8ONH
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BU of 8onh by Molmil
Variant Surface Glycoprotein VSG11wt-Oil
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein, alpha-D-glucopyranose, ...
Authors:Zeelen, J.P, Stebbins, C.E, Foti, K, Gkeka, A, Vlachou, E.P.
Deposit date:2023-04-03
Release date:2023-09-13
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:A structural classification of the variant surface glycoproteins of the African trypanosomey.
Plos Negl Trop Dis, 17, 2023
8OVA
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BU of 8ova by Molmil
CRYO-EM STRUCTURE OF TRYPANOSOMA BRUCEI PROCYCLIC FORM 80S RIBOSOME : PARENTAL STRAIN
Descriptor: 40S ribosomal protein L14, putative, 40S ribosomal protein S10, ...
Authors:Rajan, K.S, Yonath, A.
Deposit date:2023-04-25
Release date:2023-11-29
Last modified:2024-04-24
Method:ELECTRON MICROSCOPY (2.47 Å)
Cite:A single pseudouridine on rRNA regulates ribosome structure and function in the mammalian parasite Trypanosoma brucei.
Nat Commun, 14, 2023
5GNX
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BU of 5gnx by Molmil
The E171Q mutant structure of Bgl6
Descriptor: Beta-glucosidase, GLYCEROL, PROPANOIC ACID, ...
Authors:Xie, W, Pang, P, Cao, L.C, Liu, Y.H, Wang, Z.
Deposit date:2016-07-25
Release date:2017-04-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of a glucose-tolerant beta-glucosidase provide insights into its mechanism.
J. Struct. Biol., 198, 2017
6BG7
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BU of 6bg7 by Molmil
Crystal structure of G107A mutant of human macrophage migration inhibitory factor
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
Authors:Pantouris, G, Lolis, E.
Deposit date:2017-10-27
Release date:2018-06-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74.
Angew. Chem. Int. Ed. Engl., 57, 2018
6BG6
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BU of 6bg6 by Molmil
Crystal structure of S111A mutant of human macrophage migration inhibitory factor
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
Authors:Pantouris, G, Lolis, E.
Deposit date:2017-10-27
Release date:2018-06-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74.
Angew. Chem. Int. Ed. Engl., 57, 2018
6MES
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BU of 6mes by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 1907)
Descriptor: 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one, GLYCEROL, METHIONINE, ...
Authors:Barros-Alvarez, X, Hol, W.G.J.
Deposit date:2018-09-07
Release date:2019-09-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei
Rsc Med Chem, 2020
4QP3
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BU of 4qp3 by Molmil
Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol
Descriptor: (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.599 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
8GRW
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BU of 8grw by Molmil
Spiroplasma melliferum FtsZ F224M bound to GDP
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE
Authors:Chakraborty, J, Pananghat, G.
Deposit date:2022-09-02
Release date:2023-09-06
Method:X-RAY DIFFRACTION (2.40005422 Å)
Cite:Structural basis of kinetic polarity of FtsZ from cell wall less bacterium Spiroplasma
To Be Published
6XOC
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BU of 6xoc by Molmil
Crystal structure of glVRC01 Fab in complex with anti-idiotypic iv4 Fab
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Aljedani, S.S, Weidle, C, Pancera, M.
Deposit date:2020-07-06
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Development of a VRC01-class germline targeting immunogen derived from anti-idiotypic antibodies.
Cell Rep, 35, 2021
3WJ8
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BU of 3wj8 by Molmil
Crystal Structure of DL-2-haloacid dehalogenase mutant with 2-bromo-2-methylpropionate
Descriptor: 2-bromo-2-methylpropanoic acid, DL-2-haloacid dehalogenase, GLYCEROL
Authors:Siwek, A, Omi, R, Hirotsu, K, Jitsumori, K, Esaki, N, Kurihara, T, Paneth, P.
Deposit date:2013-10-07
Release date:2013-11-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies.
Arch.Biochem.Biophys., 540, 2013
4CZY
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BU of 4czy by Molmil
Complex of Neurospora crassa PAN2 (WD40-CS1) with PAN3 (pseudokinase and C-term)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUNIT PAN2, ...
Authors:Jonas, S, Izaurralde, E, Weichenrieder, O.
Deposit date:2014-04-22
Release date:2014-06-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:An Asymmetric Pan3 Dimer Recruits a Single Pan2 Exonuclease to Mediate Mrna Deadenylation and Decay.
Nat.Struct.Mol.Biol., 21, 2014
7YY0
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BU of 7yy0 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
Descriptor: 4'-PHOSPHOPANTETHEINE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.745 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY1
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BU of 7yy1 by Molmil
Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
Descriptor: 4'-PHOSPHOPANTETHEINE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
1BAV
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BU of 1bav by Molmil
CARBOXYPEPTIDASE A COMPLEXED WITH 2-BENZYL-3-IODO-PROPANOIC ACID (BIP)
Descriptor: 2-BENZYL-3-IODOPROPANOIC ACID, CARBOXYPEPTIDASE A, ZINC ION
Authors:Martin, P, Edwards, B.
Deposit date:1996-11-14
Release date:1997-04-01
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystallographic and computational insight on the mechanism of zinc-ion-dependent inactivation of carboxypeptidase a by 2-benzyl-3-iodopropanoate.
J.Am.Chem.Soc., 118, 1996
7EDZ
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BU of 7edz by Molmil
Crystal Structure of human PPCS in complex with P-HoPan and AMPPNP
Descriptor: 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid, GLYCEROL, MAGNESIUM ION, ...
Authors:Sharma, N, Mostert, K.J, Strauss, E, Anand, R.
Deposit date:2021-03-17
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Coenzyme A Level Modulator Hopantenate (HoPan) Inhibits Phosphopantotenoylcysteine Synthetase Activity.
Acs Chem.Biol., 16, 2021
7YSZ
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BU of 7ysz by Molmil
Spiroplasma melliferum FtsZ bound to GDP
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE
Authors:Chakraborty, J, Pananghat, G.
Deposit date:2022-08-13
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.3000412 Å)
Cite:Structural basis of kinetic polarity of FtsZ from a cell wall less bacterium Spiroplasma
To Be Published
7YOP
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BU of 7yop by Molmil
Spiroplasma melliferum FtsZ bound to GMPPNP
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Chakraborty, J, Pananghat, G.
Deposit date:2022-08-01
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.20003128 Å)
Cite:Structural basis of kinetic polarity of FtsZ from a cell wall-less bacterium Spiroplasma
To Be Published
7YY8
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BU of 7yy8 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
Descriptor: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022

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