8GJ5
| fungal pcna and peptidomimetic | Descriptor: | Proliferating cell nuclear antigen, THR-ASP-ILE-ARG-ASN-PHE-PHE-HIS-SER | Authors: | Vandborg, B, Bruning, J.B. | Deposit date: | 2023-03-14 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Towards a High-Affinity Peptidomimetic Targeting Proliferating Cell Nuclear Antigen from Aspergillus fumigatus. J Fungi, 9, 2023
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8GJF
| afupcna bound with peptide mimetic | Descriptor: | LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-PHE-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen | Authors: | Vandborg, B, Bruning, J.B. | Deposit date: | 2023-03-15 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Towards a High-Affinity Peptidomimetic Targeting Proliferating Cell Nuclear Antigen from Aspergillus fumigatus. J Fungi, 9, 2023
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6BPY
| Aspergillus fumigatus Thioredoxin Reductase | Descriptor: | ACETATE ION, D-MALATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Marshall, A.C, Bruning, J.B. | Deposit date: | 2017-11-27 | Release date: | 2019-01-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Structure, Mechanism, and Inhibition ofAspergillus fumigatusThioredoxin Reductase. Antimicrob.Agents Chemother., 63, 2019
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3ZO7
| Crystal structure of ClcFE27A with substrate | Descriptor: | (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION | Authors: | Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.224 Å) | Cite: | Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp. Mol.Microbiol., 88, 2013
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6CVF
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine diphosphate | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Thompson, A.P, Bruning, J.B, Wegener, K.L, Polyak, S.W. | Deposit date: | 2018-03-28 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CZB
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with uridine triphosphate (UTP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CVE
| Crystal structure of Mycobacterium tuberculosis dethiobiotin Synthetase in complex with cytidine triphosphate and 7,8-diaminopelargonic acid | Descriptor: | 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ATP-dependent dethiobiotin synthetase BioD, CITRATE ANION, ... | Authors: | Thompson, A.P, Bruning, J.B, Wegener, K.L, Polyak, S.W. | Deposit date: | 2018-03-28 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CVV
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine triphosphate (ATP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-03-29 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CZC
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with thymidine triphosphate (TTP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CZE
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with inosine triphosphate (ITP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, INOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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6CVU
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, ATP-dependent dethiobiotin synthetase BioD, SULFATE ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-03-28 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.426 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
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3ZNU
| Crystal structure of ClcF in crystal form 2 | Descriptor: | 1,2-ETHANEDIOL, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION, ... | Authors: | Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N. | Deposit date: | 2013-02-18 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp. Mol.Microbiol., 88, 2013
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7M5M
| PCNA bound to peptide mimetic | Descriptor: | N-BUTANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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7M5L
| PCNA bound to peptide mimetic with linker | Descriptor: | PROPANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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7M5N
| PCNA bound to peptide mimetic with linker | Descriptor: | 1,3-dimethylbenzene, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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4IBE
| Ebola virus VP35 bound to small molecule | Descriptor: | 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 | Authors: | 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) | Deposit date: | 2012-12-08 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity. J.Mol.Biol., 426, 2014
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4IBF
| Ebola virus VP35 bound to small molecule | Descriptor: | (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 | Authors: | 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) | Deposit date: | 2012-12-08 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity. J.Mol.Biol., 426, 2014
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4IBK
| Ebola virus VP35 bound to small molecule | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2012-12-08 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity. J.Mol.Biol., 426, 2014
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3I59
| Crystal structure of MtbCRP in complex with N6-cAMP | Descriptor: | (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, CHLORIDE ION, ... | Authors: | Reddy, M.C, Palaninathan, S.K, Bruning, J.B, Thurman, C, Smith, D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2009-07-03 | Release date: | 2009-09-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein. J.Biol.Chem., 284, 2009
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3ZNJ
| Crystal structure of unliganded ClcF from R.opacus 1CP in crystal form 1. | Descriptor: | 1,2-ETHANEDIOL, 5-CHLOROMUCONOLACTONE DEHALOGENASE, CHLORIDE ION | Authors: | Roth, C, Groening, J.A.D, Kaschabek, S.R, Schloemann, M, Straeter, N. | Deposit date: | 2013-02-14 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp. Mol.Microbiol., 88, 2013
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7N14
| Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2021-05-26 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.537 Å) | Cite: | 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
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6BLD
| Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone | Descriptor: | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Cytochrome P450 268A2 Cyp268A2, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Child, S.A, Bruning, J.B, Bell, S.G. | Deposit date: | 2017-11-09 | Release date: | 2018-01-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from Biochem. J., 475, 2018
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6CZD
| Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase. Acta Crystallogr D Struct Biol, 74, 2018
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4R06
| Crystal Structure of SR2067 bound to PPARgamma | Descriptor: | 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION | Authors: | Marrewijk, L, Kamenecka, T, Griffin, P.R, Bruning, J.B. | Deposit date: | 2014-07-30 | Release date: | 2016-01-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | SR2067 Reveals a Unique Kinetic and Structural Signature for PPAR gamma Partial Agonism. Acs Chem.Biol., 11, 2016
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6D3E
| PPARg LBD in Complex with SR1988 | Descriptor: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma | Authors: | Frkic, R.L, Bruning, J.B. | Deposit date: | 2018-04-15 | Release date: | 2019-02-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | Structural and Dynamic Elucidation of a Non-acid PPARgammaPartial Agonist: SR1988. Nucl Receptor Res, 5, 2018
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