8U0K
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![BU of 8u0k by Molmil](/molmil-images/mine/8u0k) | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to DMAP and ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Dimethylallyl monophosphate, Isopentenyl phosphate kinase | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | Deposit date: | 2023-08-29 | Release date: | 2024-02-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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8U0M
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![BU of 8u0m by Molmil](/molmil-images/mine/8u0m) | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-2-methylbut-2-en-1-yl monophosphate and ATP | Descriptor: | (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | Deposit date: | 2023-08-29 | Release date: | 2024-02-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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6U9U
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![BU of 6u9u by Molmil](/molmil-images/mine/6u9u) | Structure of GM9_TH8seq732127 FAB | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2019-09-09 | Release date: | 2019-11-06 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
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6WAS
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![BU of 6was by Molmil](/molmil-images/mine/6was) | Structure of D19.PA8 Fab in complex with 1FD6 16055 V1V2 scaffold | Descriptor: | 1FD6 16055 V1V2 scaffold, 2-acetamido-2-deoxy-beta-D-glucopyranose, GN1_PA8 Fab Heavy chain, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2020-03-26 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Structurally related but genetically unrelated antibody lineages converge on an immunodominant HIV-1 Env neutralizing determinant following trimer immunization. Plos Pathog., 17, 2021
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6VJN
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![BU of 6vjn by Molmil](/molmil-images/mine/6vjn) | Structure of NHP D11A.B5Fab in complex with 16055 V2b peptide | Descriptor: | D11A.B5 Fab Heavy chain, D11A.B5 Fab Light chain, SODIUM ION, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2020-01-16 | Release date: | 2021-01-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structurally related but genetically unrelated antibody lineages converge on an immunodominant HIV-1 Env neutralizing determinant following trimer immunization. Plos Pathog., 17, 2021
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6EBE
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![BU of 6ebe by Molmil](/molmil-images/mine/6ebe) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-06 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EEH
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![BU of 6eeh by Molmil](/molmil-images/mine/6eeh) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-14 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.629 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EEO
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![BU of 6eeo by Molmil](/molmil-images/mine/6eeo) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-15 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.719 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EDA
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![BU of 6eda by Molmil](/molmil-images/mine/6eda) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-09 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6ECZ
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![BU of 6ecz by Molmil](/molmil-images/mine/6ecz) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-08 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EEA
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![BU of 6eea by Molmil](/molmil-images/mine/6eea) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-13 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6NLV
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![BU of 6nlv by Molmil](/molmil-images/mine/6nlv) | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Singh, S, McKenna, R. | Deposit date: | 2019-01-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.794 Å) | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer. J.Med.Chem., 64, 2021
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6NM0
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![BU of 6nm0 by Molmil](/molmil-images/mine/6nm0) | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Singh, S, McKenna, R. | Deposit date: | 2019-01-10 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer. J.Med.Chem., 64, 2021
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4XAU
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![BU of 4xau by Molmil](/molmil-images/mine/4xau) | Crystal structure of AtS13 from Actinomadura melliaura | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative aminotransferase | Authors: | Wang, F, Singh, S, Xu, W, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2014-12-15 | Release date: | 2014-12-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.0012 Å) | Cite: | Structural characterization of AtmS13, a putative sugar aminotransferase involved in indolocarbazole AT2433 aminopentose biosynthesis. Proteins, 83, 2015
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4XRR
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![BU of 4xrr by Molmil](/molmil-images/mine/4xrr) | Crystal structure of cals8 from micromonospora echinospora (P294S mutant) | Descriptor: | CalS8, GLYCEROL | Authors: | Michalska, K, Bigelow, L, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R.M, Singh, S, Kharel, M.K, Thorson, J.S, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2015-01-21 | Release date: | 2015-02-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Characterization of CalS8, a TDP-alpha-D-Glucose Dehydrogenase Involved in Calicheamicin Aminodideoxypentose Biosynthesis. J. Biol. Chem., 290, 2015
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3BUS
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![BU of 3bus by Molmil](/molmil-images/mine/3bus) | Crystal Structure of RebM | Descriptor: | Methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | McCoy, J.G, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N. | Deposit date: | 2008-01-03 | Release date: | 2008-03-25 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure and mechanism of the rebeccamycin sugar 4'-O-methyltransferase RebM. J.Biol.Chem., 283, 2008
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6K2C
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![BU of 6k2c by Molmil](/molmil-images/mine/6k2c) | Extended Hect domain of UBE3C E3 Ligase | Descriptor: | Ubiquitin-protein ligase E3C | Authors: | Sivaraman, J, Singh, S. | Deposit date: | 2019-05-14 | Release date: | 2020-03-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Crystal structure of HECT domain of UBE3C E3 ligase and its ubiquitination activity. Biochem.J., 477, 2020
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6JX6
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![BU of 6jx6 by Molmil](/molmil-images/mine/6jx6) | Tetrameric form of Smac | Descriptor: | Diablo homolog, mitochondrial | Authors: | Sivaraman, J, Singh, S, Ng, J, Nayak, D. | Deposit date: | 2019-04-22 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Structural insights into a HECT-type E3 ligase AREL1 and its ubiquitination activitiesin vitro. J.Biol.Chem., 294, 2019
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6JX5
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![BU of 6jx5 by Molmil](/molmil-images/mine/6jx5) | Hect domain of AREL1 | Descriptor: | Apoptosis-resistant E3 ubiquitin protein ligase 1 | Authors: | Sivaraman, J, Singh, S, Ng, J, Nayak, D. | Deposit date: | 2019-04-22 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Structural insights into a HECT-type E3 ligase AREL1 and its ubiquitination activitiesin vitro. J.Biol.Chem., 294, 2019
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3LST
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![BU of 3lst by Molmil](/molmil-images/mine/3lst) | Crystal Structure of CalO1, Methyltransferase in Calicheamicin Biosynthesis, SAH bound form | Descriptor: | 1,2-ETHANEDIOL, CalO1 Methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Chang, A, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | Deposit date: | 2010-02-12 | Release date: | 2010-03-02 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural characterization of CalO1: a putative orsellinic acid methyltransferase in the calicheamicin-biosynthetic pathway. Acta Crystallogr.,Sect.D, 67, 2011
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4K0B
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![BU of 4k0b by Molmil](/molmil-images/mine/4k0b) | Crystal structure of S-Adenosylmethionine synthetase from Sulfolobus solfataricus complexed with SAM and PPi | Descriptor: | DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Wang, F, Hurley, K.A, Helmich, K.E, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2013-04-03 | Release date: | 2013-05-01 | Last modified: | 2014-10-08 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Understanding molecular recognition of promiscuity of thermophilic methionine adenosyltransferase sMAT from Sulfolobus solfataricus. Febs J., 281, 2014
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7XNZ
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![BU of 7xnz by Molmil](/molmil-images/mine/7xnz) | Native cystathionine beta-synthase of Mycobacterium tuberculosis. | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative cystathionine beta-synthase Rv1077 | Authors: | Bandyopadhyay, P, Pramanick, I, Biswas, R, Sabarinath, P.S, Sreedharan, S, Singh, S, Rajmani, R, Laxman, S, Dutta, S, Singh, A. | Deposit date: | 2022-04-30 | Release date: | 2022-05-25 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | S-Adenosylmethionine-responsive cystathionine beta-synthase modulates sulfur metabolism and redox balance in Mycobacterium tuberculosis. Sci Adv, 8, 2022
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7XOH
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![BU of 7xoh by Molmil](/molmil-images/mine/7xoh) | Cystathionine beta-synthase of Mycobacterium tuberculosis in the presence of S-adenosylmethionine. | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative cystathionine beta-synthase Rv1077 | Authors: | Bandyopadhyay, P, Pramanick, I, Biswas, R, Sabarinath, P.S, Sreedharan, S, Singh, S, Rajmani, R, Laxman, S, Dutta, S, Singh, A. | Deposit date: | 2022-05-01 | Release date: | 2022-05-25 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | S-Adenosylmethionine-responsive cystathionine beta-synthase modulates sulfur metabolism and redox balance in Mycobacterium tuberculosis. Sci Adv, 8, 2022
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7XOY
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![BU of 7xoy by Molmil](/molmil-images/mine/7xoy) | Cystathionine beta-synthase of Mycobacterium tuberculosis in the presence of S-adenosylmethionine and serine. | Descriptor: | Putative cystathionine beta-synthase Rv1077, [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-SERINE | Authors: | Bandyopadhyay, P, Pramanick, I, Biswas, R, Sabarinath, P.S, Sreedharan, S, Singh, S, Rajmani, R, Laxman, S, Dutta, S, Singh, A. | Deposit date: | 2022-05-01 | Release date: | 2022-05-25 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (4.25 Å) | Cite: | S-Adenosylmethionine-responsive cystathionine beta-synthase modulates sulfur metabolism and redox balance in Mycobacterium tuberculosis. Sci Adv, 8, 2022
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7SHF
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![BU of 7shf by Molmil](/molmil-images/mine/7shf) | Cryo-EM structure of GPR158 coupled to the RGS7-Gbeta5 complex | Descriptor: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, ... | Authors: | Patil, D.N, Singh, S, Singh, A.K, Martemyanov, K.A. | Deposit date: | 2021-10-08 | Release date: | 2021-12-01 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Cryo-EM structure of human GPR158 receptor coupled to the RGS7-G beta 5 signaling complex. Science, 375, 2022
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