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1EP4
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BU of 1ep4 by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with S-1153
Descriptor: 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE
Authors:Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K.
Deposit date:2000-03-27
Release date:2000-09-27
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding.
J.Biol.Chem., 275, 2000
8V2T
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BU of 8v2t by Molmil
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591
Descriptor: 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-23
Release date:2023-12-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.402 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
8V4J
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BU of 8v4j by Molmil
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233
Descriptor: 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-29
Release date:2023-12-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
8TBH
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BU of 8tbh by Molmil
Tricomplex of RMC-7977, KRAS G12R, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBG
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BU of 8tbg by Molmil
Tricomplex of RMC-7977, HRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase HRas, ...
Authors:Chen, A, Tomlinson, A.C.A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBK
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BU of 8tbk by Molmil
Tricomplex of RMC-7977, KRAS G12C, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBJ
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BU of 8tbj by Molmil
Tricomplex of RMC-7977, KRAS G12A, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBI
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BU of 8tbi by Molmil
Tricomplex of RMC-7977, NRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase NRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBF
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BU of 8tbf by Molmil
Tricomplex of RMC-7977, KRAS WT, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBL
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BU of 8tbl by Molmil
Tricomplex of RMC-7977, KRAS G12D, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBM
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BU of 8tbm by Molmil
Tricomplex of RMC-7977, KRAS G12V, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
8TBN
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BU of 8tbn by Molmil
Tricomplex of RMC-7977, KRAS G12S, and CypA
Descriptor: (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-06-28
Release date:2024-02-07
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
3G7B
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BU of 3g7b by Molmil
Staphylococcus aureus Gyrase B co-complex with METHYL ({5-[4-(4-HYDROXYPIPERIDIN-1-YL)-2-PHENYL-1,3-THIAZOL-5-YL]-1H-PYRAZOL-3-YL}METHYL)CARBAMATE inhibitor
Descriptor: DNA gyrase subunit B, methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
Authors:Wei, Y, Charisfon, P.
Deposit date:2009-02-09
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.
Bioorg.Med.Chem.Lett., 20, 2010
8R3Z
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BU of 8r3z by Molmil
Cryo-EM structure of the Asgard archaeal Argonaute HrAgo1 bound to a guide RNA
Descriptor: HrAgo1, MAGNESIUM ION, RNA (5'-R(P*UP*GP*AP*GP*GP*U*(MG))-3')
Authors:Finocchio, G, Swarts, D, Jinek, M.
Deposit date:2023-11-10
Release date:2024-06-19
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:RNA-guided RNA silencing by an Asgard archaeal Argonaute.
Nat Commun, 15, 2024
3G7E
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BU of 3g7e by Molmil
Crystal structure of E. coli Gyrase B co-complexed with PROP-2-YN-1-YL {[5-(4-PIPERIDIN-1-YL-2-PYRIDIN-3-YL-1,3-THIAZOL-5-YL)-1H-PYRAZOL-3-YL]METHYL}CARBAMATE inhibitor
Descriptor: DNA gyrase subunit B, prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
Authors:Wei, Y, Charifson, P.
Deposit date:2009-02-09
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.
Bioorg.Med.Chem.Lett., 20, 2010
3G75
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BU of 3g75 by Molmil
Crystal structure of Staphylococcus aureus Gyrase B co-complexed with 4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE inhibitor
Descriptor: 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole, DNA gyrase subunit B
Authors:Wei, Y, Charifson, P.
Deposit date:2009-02-09
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.
Bioorg.Med.Chem.Lett., 20, 2010
6IFR
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BU of 6ifr by Molmil
Type III-A Csm complex, Cryo-EM structure of Csm-NTR, ATP bound
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Type III-A CRISPR-associated RAMP protein Csm3, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-21
Release date:2018-12-12
Last modified:2019-01-23
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFK
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BU of 6ifk by Molmil
Cryo-EM structure of type III-A Csm-CTR1 complex, AMPPNP bound
Descriptor: CTR1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-20
Release date:2018-12-12
Last modified:2019-01-23
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IG0
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BU of 6ig0 by Molmil
Type III-A Csm complex, Cryo-EM structure of Csm-CTR1, ATP bound
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CTR1, MAGNESIUM ION, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-21
Release date:2018-12-12
Last modified:2019-01-23
Method:ELECTRON MICROSCOPY (3.37 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFL
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BU of 6ifl by Molmil
Cryo-EM structure of type III-A Csm-NTR complex
Descriptor: NTR, Type III-A CRISPR-associated RAMP protein Csm3, Type III-A CRISPR-associated RAMP protein Csm4, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-20
Release date:2018-12-12
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.16 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFY
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BU of 6ify by Molmil
Type III-A Csm complex, Cryo-EM structure of Csm-CTR1
Descriptor: CTR1, Type III-A CRISPR-associated RAMP protein Csm3, Type III-A CRISPR-associated RAMP protein Csm4, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-21
Release date:2018-12-12
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFZ
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BU of 6ifz by Molmil
Type III-A Csm complex, Cryo-EM structure of Csm-CTR2-ssDNA complex
Descriptor: CTR2, Type III-A CRISPR-associated RAMP protein Csm3, Type III-A CRISPR-associated RAMP protein Csm4, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-21
Release date:2018-12-12
Last modified:2019-01-23
Method:ELECTRON MICROSCOPY (3.58 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFU
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BU of 6ifu by Molmil
Cryo-EM structure of type III-A Csm-CTR2-dsDNA complex
Descriptor: CTR2, Type III-A CRISPR-associated RAMP protein Csm3, Type III-A CRISPR-associated RAMP protein Csm4, ...
Authors:You, L, Ma, J, Wang, J, Zhang, X, Wang, Y.
Deposit date:2018-09-21
Release date:2018-12-12
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
6IFN
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BU of 6ifn by Molmil
Crystal structure of Type III-A CRISPR Csm complex
Descriptor: MANGANESE (II) ION, RNA (32-MER), Type III-A CRISPR-associated RAMP protein Csm3, ...
Authors:You, L, Wang, J, Wang, Y.
Deposit date:2018-09-20
Release date:2018-12-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure Studies of the CRISPR-Csm Complex Reveal Mechanism of Co-transcriptional Interference
Cell, 176, 2019
4O05
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BU of 4o05 by Molmil
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease
Descriptor: 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha
Authors:Zuccola, H.J, Ernst, J.T.
Deposit date:2013-12-13
Release date:2014-04-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014

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