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3HYS
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BU of 3hys by Molmil
Structure of Rv0554 from Mycobacterium tuberculosis complexed with Malonic Acid
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MALONIC ACID, ...
Authors:Johnston, J.M, Baker, E.N.
Deposit date:2009-06-23
Release date:2010-06-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis.
Acta Crystallogr.,Sect.D, 66, 2010
3HSS
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BU of 3hss by Molmil
A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with malonic acid
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ...
Authors:Johnston, J.M, Baker, E.N.
Deposit date:2009-06-10
Release date:2010-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis.
Acta Crystallogr.,Sect.D, 66, 2010
3NDD
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BU of 3ndd by Molmil
Cleaved antitrypsin with P10 Pro, and P9-P6 Asp
Descriptor: Alpha-1-antitrypsin
Authors:Yamasaki, M, Sendall, T.J, Huntington, J.A.
Deposit date:2010-06-07
Release date:2010-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations
J. Biol. Chem., 285, 2010
3NDF
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BU of 3ndf by Molmil
Cleaved antitrypsin with P8-P6 Asp
Descriptor: Alpha-1-antitrypsin
Authors:Huntington, J.A, Sendall, T.J, Yamasaki, M.
Deposit date:2010-06-07
Release date:2010-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Loop-sheet mechanism of serpin polymerization tested by reactive center loop mutations
J. Biol. Chem., 285, 2010
2PZV
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BU of 2pzv by Molmil
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol
Descriptor: PHENOL, Steroid Delta-isomerase
Authors:Pybus, B, Caaveiro, J.M.M, Petsko, G.A, Ringe, D.
Deposit date:2007-05-18
Release date:2007-06-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Testing Electrostatic complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole
PLoS Biol., 4, 2006
4XDO
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BU of 4xdo by Molmil
Crystal structure of human KDM4C catalytic domain with OGA
Descriptor: 1,2-ETHANEDIOL, FE (III) ION, Lysine-specific demethylase 4C, ...
Authors:Swinger, K.K, Boriack-Sjodin, P.A.
Deposit date:2014-12-19
Release date:2015-03-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
6LRC
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BU of 6lrc by Molmil
Human cGAS catalytic domain bound with the inhibitor PF-06928215
Descriptor: (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xu, Y.C.
Deposit date:2020-01-15
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.831 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRL
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BU of 6lrl by Molmil
Human cGAS catalytic domain bound with compound s2
Descriptor: 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRJ
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BU of 6lrj by Molmil
Human cGAS catalytic domain bound with compound 23
Descriptor: 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
4X2Q
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BU of 4x2q by Molmil
Crystal Structure of Human Aldehyde Dehydrogenase, ALDH1a2
Descriptor: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 2
Authors:Stenkamp, R.E, Le Trong, I, Amory, J.K, Paik, J, Goldstein, A.S.
Deposit date:2014-11-26
Release date:2015-12-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Synthesis and In Vitro Testing of Bisdichloroacetyldiamine Analogs for Use as a Reversible Male Contraceptive
To Be Published
4XDP
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BU of 4xdp by Molmil
Crystal structure of human KDM4C catalytic domain bound to tris
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Swinger, K.K, Boriack-Sjodin, P.A.
Deposit date:2014-12-19
Release date:2015-03-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
1QU9
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BU of 1qu9 by Molmil
1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI
Descriptor: YJGF PROTEIN
Authors:Volz, K.
Deposit date:1999-07-07
Release date:1999-12-01
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli
Protein Sci., 8, 1999
7OOJ
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BU of 7ooj by Molmil
Structure of D-Thr53 Ubiquitin
Descriptor: CADMIUM ION, Ubiquitin
Authors:Becker, S.
Deposit date:2021-05-27
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A litmus test for classifying recognition mechanisms of transiently binding proteins.
Nat Commun, 13, 2022
7EAG
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BU of 7eag by Molmil
Crystal structure of the RAGATH-18 k-turn
Descriptor: RNA (5'-R(*GP*UP*CP*UP*AP*UP*GP*AP*AP*GP*GP*CP*UP*GP*GP*AP*GP*AP*C)-3')
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2021-03-07
Release date:2021-06-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure and folding of four putative kink turns identified in structured RNA species in a test of structural prediction rules.
Nucleic Acids Res., 49, 2021
7EAF
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BU of 7eaf by Molmil
Crystal structure of SAM-I riboswitch with the Actinomyces-1 k-turn
Descriptor: BARIUM ION, RNA (94-MER), S-ADENOSYLMETHIONINE, ...
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2021-03-07
Release date:2021-06-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure and folding of four putative kink turns identified in structured RNA species in a test of structural prediction rules.
Nucleic Acids Res., 49, 2021
7F3P
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BU of 7f3p by Molmil
Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent isopropanol dehydrogenase, ZINC ION
Authors:Han, X, Bi, Y, Wei, H.L, Gao, J, Li, Q, Qu, G, Sun, Z.T, Liu, W.D.
Deposit date:2021-06-16
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Unlocking the Stereoselectivity and Substrate Acceptance of Enzymes: Proline-Induced Loop Engineering Test.
Angew.Chem.Int.Ed.Engl., 61, 2022
7TXE
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BU of 7txe by Molmil
Plasmodium falciparum Cyt c2 DSD
Descriptor: Cytochrome c2, HEME C
Authors:Hill, C.P, Wienkers, H.J, Whitby, F.G.
Deposit date:2022-02-08
Release date:2023-05-10
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites
Proc Natl Acad Sci U S A, 120, 2023
7U2V
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BU of 7u2v by Molmil
Plasmodium falciparum Cyt c2 DSD
Descriptor: Cytochrome c2, HEME C
Authors:Hill, C.P, Wienkers, H.J, Whitby, F.G.
Deposit date:2022-02-24
Release date:2023-05-10
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites
Proc Natl Acad Sci U S A, 120, 2023
8FVZ
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BU of 8fvz by Molmil
PiPT Y150A
Descriptor: CITRATE ANION, PHOSPHATE ION, Phosphate transporter
Authors:Gupta, M, Finer-Moore, J, Stroud, R.M.
Deposit date:2023-01-20
Release date:2024-01-03
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Roles of PiPT residues in phosphate binding and transport tested by mutagenesis
To be published
5UP5
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BU of 5up5 by Molmil
Solution structure of the de novo mini protein EHEE_rd1_0284
Descriptor: EHEE_rd1_0284
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UP1
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BU of 5up1 by Molmil
Solution structure of the de novo mini protein EEHEE_rd3_1049
Descriptor: EEHEE_rd3_1049
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UYO
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BU of 5uyo by Molmil
Solution NMR structure of the de novo mini protein HEEH_rd4_0097
Descriptor: HEEH_rd4_0097
Authors:Lemak, A, Rocklin, G.J, Houliston, S, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-24
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UOI
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BU of 5uoi by Molmil
Solution structure of the de novo mini protein HHH_rd1_0142
Descriptor: HHH_rd1_0142
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-01-31
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
6Y7Y
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BU of 6y7y by Molmil
Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha
Descriptor: (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-02
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.51 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
6Y80
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BU of 6y80 by Molmil
Fragment KCL_916 in complex with MAP kinase p38-alpha
Descriptor: 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-02
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.24 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

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PDB entries from 2024-06-12

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