1TXT
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![BU of 1txt by Molmil](/molmil-images/mine/1txt) | Staphylococcus aureus 3-hydroxy-3-methylglutaryl-CoA synthase | Descriptor: | 3-hydroxy-3-methylglutaryl-CoA synthase, ACETOACETYL-COENZYME A | Authors: | Campobasso, N, Patel, M, Wilding, I.E, Kallender, H, Rosenberg, M, Gwynn, M. | Deposit date: | 2004-07-06 | Release date: | 2004-08-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Staphylococcus aureus 3-hydroxy-3-methylglutaryl-CoA synthase: crystal structure and mechanism J.Biol.Chem., 279, 2004
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1TVZ
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![BU of 1tvz by Molmil](/molmil-images/mine/1tvz) | Crystal structure of 3-hydroxy-3-methylglutaryl-coenzyme A synthase from Staphylococcus aureus | Descriptor: | 3-hydroxy-3-methylglutaryl-CoA synthase, SULFATE ION | Authors: | Campobasso, N, Patel, M, Wilding, I.E, Kallender, H, Rosenberg, M, Gwynn, M. | Deposit date: | 2004-06-30 | Release date: | 2004-08-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Staphylococcus aureus 3-hydroxy-3-methylglutaryl-CoA synthase: crystal structure and mechanism J.Biol.Chem., 279, 2004
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7EWO
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![BU of 7ewo by Molmil](/molmil-images/mine/7ewo) | Crystal Structure of D67A, E68P double mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae | Descriptor: | Cysteine synthase | Authors: | Rahisuddin, R, Ekka, M.K, Singh, A.K, Saini, N, Patel, M, Kumar, N, Kumaran, S. | Deposit date: | 2021-05-25 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of D67A, E68P double mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae To Be Published
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3L4C
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![BU of 3l4c by Molmil](/molmil-images/mine/3l4c) | Structural basis of membrane-targeting by Dock180 | Descriptor: | BETA-MERCAPTOETHANOL, Dedicator of cytokinesis protein 1 | Authors: | Premkumar, L, Bobkov, A.A, Patel, M, Jaroszewski, L, Bankston, L.A, Stec, B, Vuori, K, Cote, J.-F, Liddington, R.C. | Deposit date: | 2009-12-18 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structural basis of membrane targeting by the Dock180 family of Rho family guanine exchange factors (Rho-GEFs). J.Biol.Chem., 285, 2010
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2VSZ
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![BU of 2vsz by Molmil](/molmil-images/mine/2vsz) | Crystal Structure of the ELMO1 PH domain | Descriptor: | ENGULFMENT AND CELL MOTILITY PROTEIN 1 | Authors: | Komander, D, Patel, M, Barford, D, Cote, J.-F. | Deposit date: | 2008-05-01 | Release date: | 2009-03-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | An Alpha-Helical Extension of the Elmo1 Pleckstrin Homology Domain Mediates Direct Interaction to Dock180 and is Critical in Rac Signaling. Molecular Biology of the Cell, 19, 2008
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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1D9E
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![BU of 1d9e by Molmil](/molmil-images/mine/1d9e) | STRUCTURE OF E. COLI KDO8P SYNTHASE | Descriptor: | 3-DEOXY-D-MANNO-OCTULOSONATE 8-PHOSPHATE SYNTHASE, SULFATE ION | Authors: | Radaev, S, Dastidar, P, Patel, M, Woodard, R.W, Gatti, D.L. | Deposit date: | 1999-10-27 | Release date: | 2000-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and mechanism of 3-deoxy-D-manno-octulosonate 8-phosphate synthase. J.Biol.Chem., 275, 2000
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2N9C
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![BU of 2n9c by Molmil](/molmil-images/mine/2n9c) | NRAS Isoform 5 | Descriptor: | GTPase NRas | Authors: | Markowitz, J, Mal, T.K, Yuan, C, Courtney, N.B, Patel, M, Stiff, A.R, Blachly, J, Walker, C, Eisfeld, A, de la Chapelle, A, Carson III, W.E. | Deposit date: | 2015-11-13 | Release date: | 2016-03-23 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural characterization of NRAS isoform 5. Protein Sci., 25, 2016
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5TWD
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![BU of 5twd by Molmil](/molmil-images/mine/5twd) | CTX-M-14 P167S apoenzyme | Descriptor: | Beta-lactamase | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2016-11-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
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5TWE
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![BU of 5twe by Molmil](/molmil-images/mine/5twe) | CTX-M-14 P167S:S70G mutant enzyme crystallized with ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2016-11-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
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5TW6
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![BU of 5tw6 by Molmil](/molmil-images/mine/5tw6) | CTX-M-14 P167S:E166A mutant with acylated ceftazidime molecule | Descriptor: | 1,2-ETHANEDIOL, ACYLATED CEFTAZIDIME, Beta-lactamase | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2016-11-11 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
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5U53
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![BU of 5u53 by Molmil](/molmil-images/mine/5u53) | CTX-M-14 E166A with acylated ceftazidime molecule | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase, NITRATE ION | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2016-12-06 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
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6DBP
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![BU of 6dbp by Molmil](/molmil-images/mine/6dbp) | |
6X9I
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![BU of 6x9i by Molmil](/molmil-images/mine/6x9i) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9K
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![BU of 6x9k by Molmil](/molmil-images/mine/6x9k) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9J
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![BU of 6x9j by Molmil](/molmil-images/mine/6x9j) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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7UOQ
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![BU of 7uoq by Molmil](/molmil-images/mine/7uoq) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | Authors: | Lewis, H.A, Muckelbauer, J.K. | Deposit date: | 2022-04-13 | Release date: | 2022-07-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8867 Å) | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett., 13, 2022
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8FIU
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![BU of 8fiu by Molmil](/molmil-images/mine/8fiu) | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Nolte, R.T. | Deposit date: | 2022-12-16 | Release date: | 2023-02-15 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold. J.Med.Chem., 66, 2023
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3IOX
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![BU of 3iox by Molmil](/molmil-images/mine/3iox) | Crystal Structure of A3VP1 of AgI/II of Streptococcus mutans | Descriptor: | AgI/II, CALCIUM ION, SULFITE ION, ... | Authors: | Larson, M.R, Rajashankar, K.R, Patel, M, Robinette, R, Crowley, P, Michalek, S.M, Brady, L.J, Deivanayagam, C.C. | Deposit date: | 2009-08-14 | Release date: | 2010-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Elongated fibrillar structure of a streptococcal adhesin assembled by the high-affinity association of alpha- and PPII-helices. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IPK
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![BU of 3ipk by Molmil](/molmil-images/mine/3ipk) | Crystal Structure of A3VP1 of AgI/II of Streptococcus mutans | Descriptor: | AgI/II, CALCIUM ION, SULFATE ION, ... | Authors: | Larson, M.R, Rajashankar, K.R, Patel, M, Robinette, R, Crowley, P, Michalek, S.M, Brady, L.J, Deivanayagam, C.C. | Deposit date: | 2009-08-17 | Release date: | 2010-03-31 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Elongated fibrillar structure of a streptococcal adhesin assembled by the high-affinity association of alpha- and PPII-helices. Proc.Natl.Acad.Sci.USA, 107, 2010
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7U2U
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![BU of 7u2u by Molmil](/molmil-images/mine/7u2u) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
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3ZD1
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![BU of 3zd1 by Molmil](/molmil-images/mine/3zd1) | STRUCTURE OF THE TWO C-TERMINAL DOMAINS OF COMPLEMENT FACTOR H RELATED PROTEIN 2 | Descriptor: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H-RELATED PROTEIN 2 | Authors: | Caesar, J.J.E, Goicoechea de Jorge, E, Pickering, M.C, Lea, S.M. | Deposit date: | 2012-11-23 | Release date: | 2013-03-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dimerization of Complement Factor H-Related Proteins Modulates Complement Activation in Vivo. Proc.Natl.Acad.Sci.USA, 110, 2013
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3ZD2
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![BU of 3zd2 by Molmil](/molmil-images/mine/3zd2) | THE STRUCTURE OF THE TWO N-TERMINAL DOMAINS OF COMPLEMENT FACTOR H RELATED PROTEIN 1 SHOWS FORMATION OF A NOVEL DIMERISATION INTERFACE | Descriptor: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H-RELATED PROTEIN 1 | Authors: | Caesar, J.J.E, Goicoechea de Jorge, E, Pickering, M.C, Lea, S.M. | Deposit date: | 2012-11-23 | Release date: | 2013-03-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Dimerization of Complement Factor H-Related Proteins Modulates Complement Activation in Vivo. Proc.Natl.Acad.Sci.USA, 110, 2013
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8SIV
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![BU of 8siv by Molmil](/molmil-images/mine/8siv) | Structure of Compound 2 bound to the CHK1 10-point mutant | Descriptor: | N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2023-04-17 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease. J.Med.Chem., 66, 2023
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8SIX
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![BU of 8six by Molmil](/molmil-images/mine/8six) | Structure of Compound 13 bound to the CHK1 10-point mutant | Descriptor: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2023-04-17 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease. J.Med.Chem., 66, 2023
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