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PDB: 296 件
8GJ5
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BU of 8gj5 by Molmil
fungal pcna and peptidomimetic
分子名称: Proliferating cell nuclear antigen, THR-ASP-ILE-ARG-ASN-PHE-PHE-HIS-SER
著者Vandborg, B, Bruning, J.B.
登録日2023-03-14
公開日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Towards a High-Affinity Peptidomimetic Targeting Proliferating Cell Nuclear Antigen from Aspergillus fumigatus.
J Fungi, 9, 2023
8GJF
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BU of 8gjf by Molmil
afupcna bound with peptide mimetic
分子名称: LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-PHE-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen
著者Vandborg, B, Bruning, J.B.
登録日2023-03-15
公開日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Towards a High-Affinity Peptidomimetic Targeting Proliferating Cell Nuclear Antigen from Aspergillus fumigatus.
J Fungi, 9, 2023
6BPY
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BU of 6bpy by Molmil
Aspergillus fumigatus Thioredoxin Reductase
分子名称: ACETATE ION, D-MALATE, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Marshall, A.C, Bruning, J.B.
登録日2017-11-27
公開日2019-01-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.201 Å)
主引用文献Structure, Mechanism, and Inhibition ofAspergillus fumigatusThioredoxin Reductase.
Antimicrob.Agents Chemother., 63, 2019
3ZO7
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BU of 3zo7 by Molmil
Crystal structure of ClcFE27A with substrate
分子名称: (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION
著者Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N.
登録日2013-02-20
公開日2013-03-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.224 Å)
主引用文献Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Mol.Microbiol., 88, 2013
6CVF
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BU of 6cvf by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine diphosphate
分子名称: ATP-dependent dethiobiotin synthetase BioD, CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Thompson, A.P, Bruning, J.B, Wegener, K.L, Polyak, S.W.
登録日2018-03-28
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CZB
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BU of 6czb by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with uridine triphosphate (UTP) - promiscuous binding mode with disordered nucleoside
分子名称: ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-04-09
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CVE
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BU of 6cve by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin Synthetase in complex with cytidine triphosphate and 7,8-diaminopelargonic acid
分子名称: 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ATP-dependent dethiobiotin synthetase BioD, CITRATE ANION, ...
著者Thompson, A.P, Bruning, J.B, Wegener, K.L, Polyak, S.W.
登録日2018-03-28
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CVV
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BU of 6cvv by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine triphosphate (ATP) - promiscuous binding mode with disordered nucleoside
分子名称: ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-03-29
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CZC
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BU of 6czc by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with thymidine triphosphate (TTP) - promiscuous binding mode with disordered nucleoside
分子名称: ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-04-09
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CZE
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BU of 6cze by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with inosine triphosphate (ITP) - promiscuous binding mode with disordered nucleoside
分子名称: ATP-dependent dethiobiotin synthetase BioD, INOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-04-09
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
6CVU
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BU of 6cvu by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine
分子名称: 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, ATP-dependent dethiobiotin synthetase BioD, SULFATE ION
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-03-28
公開日2018-11-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.426 Å)
主引用文献Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Acs Catalysis, 8(11), 2018
3ZNU
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BU of 3znu by Molmil
Crystal structure of ClcF in crystal form 2
分子名称: 1,2-ETHANEDIOL, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION, ...
著者Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N.
登録日2013-02-18
公開日2013-02-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Mol.Microbiol., 88, 2013
7M5M
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BU of 7m5m by Molmil
PCNA bound to peptide mimetic
分子名称: N-BUTANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen
著者Vandborg, B.A, Bruning, J.B.
登録日2021-03-24
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A cell permeable bimane-constrained PCNA-interacting peptide.
Rsc Chem Biol, 2, 2021
7M5L
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BU of 7m5l by Molmil
PCNA bound to peptide mimetic with linker
分子名称: PROPANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen
著者Vandborg, B.A, Bruning, J.B.
登録日2021-03-24
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A cell permeable bimane-constrained PCNA-interacting peptide.
Rsc Chem Biol, 2, 2021
7M5N
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BU of 7m5n by Molmil
PCNA bound to peptide mimetic with linker
分子名称: 1,3-dimethylbenzene, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen
著者Vandborg, B.A, Bruning, J.B.
登録日2021-03-24
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.11 Å)
主引用文献A cell permeable bimane-constrained PCNA-interacting peptide.
Rsc Chem Biol, 2, 2021
4IBE
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BU of 4ibe by Molmil
Ebola virus VP35 bound to small molecule
分子名称: 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid, GLYCEROL, Polymerase cofactor VP35
著者Brown, C.S, Leung, D.W, Xu, W, Borek, D.M, Otwinowski, Z, Ramanan, P, Stubbs, A.J, Peterson, D.S, Binning, J.M, Amarasinghe, G.K, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2012-12-08
公開日2014-03-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
J.Mol.Biol., 426, 2014
4IBF
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BU of 4ibf by Molmil
Ebola virus VP35 bound to small molecule
分子名称: (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid, Polymerase cofactor VP35
著者Brown, C.S, Leung, D.W, Xu, W, Borek, D.M, Otwinowski, Z, Ramanan, P, Stubbs, A.J, Peterson, D.S, Binning, J.M, Amarasinghe, G.K, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2012-12-08
公開日2014-03-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.291 Å)
主引用文献In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
J.Mol.Biol., 426, 2014
4IBK
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BU of 4ibk by Molmil
Ebola virus VP35 bound to small molecule
分子名称: 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Brown, C.S, Leung, D.W, Xu, W, Borek, D.M, Otwinowski, Z, Ramanan, P, Stubbs, A.J, Peterson, D.S, Binning, J.M, Amarasinghe, G.K.
登録日2012-12-08
公開日2014-03-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
J.Mol.Biol., 426, 2014
3I59
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BU of 3i59 by Molmil
Crystal structure of MtbCRP in complex with N6-cAMP
分子名称: (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, CHLORIDE ION, ...
著者Reddy, M.C, Palaninathan, S.K, Bruning, J.B, Thurman, C, Smith, D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
登録日2009-07-03
公開日2009-09-08
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein.
J.Biol.Chem., 284, 2009
3ZNJ
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BU of 3znj by Molmil
Crystal structure of unliganded ClcF from R.opacus 1CP in crystal form 1.
分子名称: 1,2-ETHANEDIOL, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION
著者Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N.
登録日2013-02-14
公開日2013-03-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Mol.Microbiol., 88, 2013
7N14
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BU of 7n14 by Molmil
Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4
分子名称: 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
著者Podgorski, M.N, Bruning, J.B, Bell, S.G.
登録日2021-05-26
公開日2022-02-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.537 Å)
主引用文献To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme.
Inorg.Chem., 61, 2022
6BLD
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BU of 6bld by Molmil
Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone
分子名称: (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Cytochrome P450 268A2 Cyp268A2, PROTOPORPHYRIN IX CONTAINING FE
著者Child, S.A, Bruning, J.B, Bell, S.G.
登録日2017-11-09
公開日2018-01-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.997 Å)
主引用文献Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from
Biochem. J., 475, 2018
6CZD
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BU of 6czd by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate
分子名称: ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION
著者Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
登録日2018-04-09
公開日2018-10-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase.
Acta Crystallogr D Struct Biol, 74, 2018
4R06
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BU of 4r06 by Molmil
Crystal Structure of SR2067 bound to PPARgamma
分子名称: 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION
著者Marrewijk, L, Kamenecka, T, Griffin, P.R, Bruning, J.B.
登録日2014-07-30
公開日2016-01-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献SR2067 Reveals a Unique Kinetic and Structural Signature for PPAR gamma Partial Agonism.
Acs Chem.Biol., 11, 2016
6D3E
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BU of 6d3e by Molmil
PPARg LBD in Complex with SR1988
分子名称: 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma
著者Frkic, R.L, Bruning, J.B.
登録日2018-04-15
公開日2019-02-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.395 Å)
主引用文献Structural and Dynamic Elucidation of a Non-acid PPARgammaPartial Agonist: SR1988.
Nucl Receptor Res, 5, 2018

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