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4HDC
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BU of 4hdc by Molmil
Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK: Compound 41)
Descriptor: 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2012-10-02
Release date:2012-10-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).
J.Med.Chem., 55, 2012
6TTP
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BU of 6ttp by Molmil
Crystal structure of the human METTL3-METTL14 complex bound to Compound 1/Adenosine (DHU_M3M_023)
Descriptor: ACETATE ION, ADENOSINE, N6-adenosine-methyltransferase catalytic subunit, ...
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-12-30
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
4HEO
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BU of 4heo by Molmil
Hendra virus Phosphoprotein C terminal domain
Descriptor: CHLORIDE ION, MAGNESIUM ION, Phosphoprotein
Authors:Yabukarski, F, Tarbouriech, N, Jamin, M.
Deposit date:2012-10-04
Release date:2013-10-09
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Atomic Resolution Description of the Interaction between the Nucleoprotein and Phosphoprotein of Hendra Virus.
Plos Pathog., 9, 2013
3MIX
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BU of 3mix by Molmil
Crystal structure of the cytosolic domain of B. subtilis FlhA
Descriptor: Flagellar biosynthesis protein flhA
Authors:Bange, G, Kuemmerer, N, Bozkurt, G, Wild, K, Sinning, I.
Deposit date:2010-04-12
Release date:2010-06-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:FlhA provides the adaptor for coordinated delivery of late flagella building blocks to the type III secretion system.
Proc.Natl.Acad.Sci.USA, 107, 2010
1K5G
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BU of 1k5g by Molmil
Crystal structure of Ran-GDP-AlFx-RanBP1-RanGAP complex
Descriptor: ALUMINUM FLUORIDE, GTP-binding nuclear protein RAN, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Seewald, M.J, Koerner, C, Wittinghofer, A, Vetter, I.R.
Deposit date:2001-10-10
Release date:2002-02-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:RanGAP mediates GTP hydrolysis without an arginine finger.
Nature, 415, 2002
6TQV
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BU of 6tqv by Molmil
Crystal structure of ribonucleotide reductase NrdF from Bacillus anthracis aerobically soaked with Fe(II) and Mn(II) ions
Descriptor: MANGANESE (II) ION, Ribonucleoside-diphosphate reductase subunit beta, SULFATE ION
Authors:Grave, K, Hogbom, M.
Deposit date:2019-12-17
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35000968 Å)
Cite:The Bacillus anthracis class Ib ribonucleotide reductase subunit NrdF intrinsically selects manganese over iron.
J.Biol.Inorg.Chem., 25, 2020
4XSL
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BU of 4xsl by Molmil
Crystal strcutre of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with glycerol
Descriptor: D-tagatose 3-epimerase, GLYCEROL, MANGANESE (II) ION
Authors:Yoshida, H, Yoshihara, A, Ishii, T, Izumori, K, Kamitori, S.
Deposit date:2015-01-22
Release date:2016-01-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
Appl. Microbiol. Biotechnol., 100, 2016
4HGF
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BU of 4hgf by Molmil
Crystal structure of P450 BM3 5F5K heme domain variant complexed with styrene
Descriptor: Bifunctional P-450/NADPH-P450 reductase, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Shehzad, A, Panneerselvam, S, Bocola, M, Mueller-Dieckmann, J, Wilmanns, M, Schwaneberg, U.
Deposit date:2012-10-08
Release date:2013-05-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation.
Chem.Commun.(Camb.), 49, 2013
4H1G
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BU of 4h1g by Molmil
Structure of Candida albicans Kar3 motor domain fused to maltose-binding protein
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Allingham, J.A, Duan, D, Delorme, C, Joshi, M.
Deposit date:2012-09-10
Release date:2012-10-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of the Candida albicans Kar3 kinesin motor domain fused to maltose-binding protein.
Biochem.Biophys.Res.Commun., 428, 2012
6TTX
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BU of 6ttx by Molmil
Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ASI_M3M_051)
Descriptor: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-(piperidin-4-ylmethyl)oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-12-30
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
1K5A
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BU of 1k5a by Molmil
Crystal structure of human angiogenin double variant I119A/F120A
Descriptor: Angiogenin
Authors:Leonidas, D.D, Shapiro, R, Subbarao, G.V, Russo, A, Acharya, K.R.
Deposit date:2001-10-10
Release date:2002-03-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Crystallographic studies on the role of the C-terminal segment of human angiogenin in defining enzymatic potency.
Biochemistry, 41, 2002
6TQX
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BU of 6tqx by Molmil
Crystal structure of apo (metal-free) ribonucleotide reductase NrdF L61G variant from Bacillus anthracis
Descriptor: Ribonucleoside-diphosphate reductase subunit beta, SULFATE ION
Authors:Grave, K, Hogbom, M.
Deposit date:2019-12-17
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.0500176 Å)
Cite:The Bacillus anthracis class Ib ribonucleotide reductase subunit NrdF intrinsically selects manganese over iron.
J.Biol.Inorg.Chem., 25, 2020
4H34
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BU of 4h34 by Molmil
Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11
Authors:Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y.
Deposit date:2012-09-13
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation
To be Published
4GTE
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BU of 4gte by Molmil
T. Maritima FDTS (E144R mutant) with FAD and Folate
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid, Thymidylate synthase thyX
Authors:Mathews, I.I, Lesley, S.A, Kohen, A, Prabhakar, A.
Deposit date:2012-08-28
Release date:2012-10-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Folate binding site of flavin-dependent thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 109, 2012
6TU1
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BU of 6tu1 by Molmil
Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ASI_M3M_091)
Descriptor: (2~{R},3~{R},4~{R},5~{R})-2-[(6-aminopurin-9-yl)methyl]-5-azanyl-oxane-3,4-diol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ...
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-12-31
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer.
Chemmedchem, 15, 2020
4GV0
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BU of 4gv0 by Molmil
Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355
Descriptor: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
Authors:Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
Deposit date:2012-08-30
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
3MGB
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BU of 3mgb by Molmil
Teg 12 Ternary Structure Complexed with PAP and the Teicoplanin Aglycone
Descriptor: 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE, ACETATE ION, CHLORIDE ION, ...
Authors:Bick, M.J, Banik, J.J, Darst, S.A, Brady, S.F.
Deposit date:2010-04-05
Release date:2010-06-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Crystal Structures of the Glycopeptide Sulfotransferase Teg12 in a Complex with the Teicoplanin Aglycone.
Biochemistry, 49, 2010
1K9T
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BU of 1k9t by Molmil
Chitinase a complexed with tetra-N-acetylchitotriose
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHITINASE A
Authors:Prag, G, Tucker, P.A, Oppenheim, A.B.
Deposit date:2001-10-30
Release date:2002-11-06
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Complex Structures of Chitinase A Mutant with Oligonag Provide Insight Into the Enzymatic Mechanism
To be Published
3MQP
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BU of 3mqp by Molmil
Crystal Structure of human BFL-1 in complex with NOXA BH3 peptide, Northeast Structural Genomics Consortium Target HR2930
Descriptor: Bcl-2-related protein A1, Phorbol-12-myristate-13-acetate-induced protein 1
Authors:Guan, R, Xiao, R, Zhao, L, Acton, T.B, Gelinas, C, Montelione, G.T, Northeast Structural Genomics Consortium (NESG)
Deposit date:2010-04-28
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Crystal Structure of human BFL-1 in complex with NOXA BH3 peptide
To be Published
4GVM
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BU of 4gvm by Molmil
HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor
Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid, ARSENIC, Gag-Pol polyprotein
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2012-08-30
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:The A128T Resistance Mutation Reveals Aberrant Protein Multimerization as the Primary Mechanism of Action of Allosteric HIV-1 Integrase Inhibitors.
J.Biol.Chem., 288, 2013
6TA7
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BU of 6ta7 by Molmil
CRYSTAL STRUCTURE OF HUMAN G3BP1-NTF2 IN COMPLEX WITH HUMAN CAPRIN1-DERIVED SOLOMON MOTIF
Descriptor: CHLORIDE ION, Caprin-1, Ras GTPase-activating protein-binding protein 1, ...
Authors:Schulte, T, Achour, A, Panas, M.D, McInerney, G.M.
Deposit date:2019-10-29
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Caprin-1 binding to the critical stress granule protein G3BP1 is regulated by pH
Biorxiv, 2021
4GYH
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BU of 4gyh by Molmil
Structure of human thymidylate synthase at high salt conditions
Descriptor: SULFATE ION, Thymidylate synthase
Authors:Brunn, N, Dibrov, S, Hermann, T.
Deposit date:2012-09-05
Release date:2012-10-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.005 Å)
Cite:Analysis of mRNA recognition by human thymidylate synthase.
Biosci.Rep., 34, 2014
4HAY
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BU of 4hay by Molmil
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K548E,K579Q)-Ran-RanBP1
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ...
Authors:Sun, Q, Chook, Y.M.
Deposit date:2012-09-27
Release date:2013-01-09
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1.
Proc.Natl.Acad.Sci.USA, 110, 2013
4H2E
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BU of 4h2e by Molmil
Crystal structure of an MMP twin inhibitor complexing two MMP-9 catalytic domains
Descriptor: ACETATE ION, BICINE, CALCIUM ION, ...
Authors:Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Catalani, M.P, Dive, V, Rossello, A.
Deposit date:2012-09-12
Release date:2013-04-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.902 Å)
Cite:Crystallization of bi-functional ligand protein complexes.
J.Struct.Biol., 182, 2013
4H2X
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BU of 4h2x by Molmil
Crystal structure of engineered Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with carrier protein from Agrobacterium tumefaciens and an analogue of glycyl adenylate
Descriptor: 4'-PHOSPHOPANTETHEINE, 5'-O-(glycylsulfamoyl)adenosine, Amino acid--[acyl-carrier-protein] ligase 1, ...
Authors:Luic, M, Weygand-Durasevic, I, Ivic, N, Mocibob, M.
Deposit date:2012-09-13
Release date:2013-03-06
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Structure, 21, 2013

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