5HX6
 
 | | Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | | 分子名称: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Campobasso, N, Ward, P. | | 登録日 | 2016-01-29 | | 公開日 | 2016-03-02 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
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6KGT
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with faropenem | | 分子名称: | (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-12 | | 公開日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.308 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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6KGU
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with aztreonam | | 分子名称: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, COBALT (II) ION, Penicillin-binding protein PbpB | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-12 | | 公開日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.106 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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6KGV
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with amoxicillin | | 分子名称: | 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID, COBALT (II) ION, Penicillin-binding protein PbpB | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-12 | | 公開日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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6KGH
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis (apo-form) | | 分子名称: | COBALT (II) ION, Penicillin-binding protein PbpB, SODIUM ION | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-11 | | 公開日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.108 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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5C90
 | | Staphylococcus aureus ClpP mutant - Y63A | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit | | 著者 | Ye, F, Liu, H, Zhang, J, Gan, J, Yang, C.-G. | | 登録日 | 2015-06-26 | | 公開日 | 2016-05-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure
Acs Chem.Biol., 11, 2016
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1HNI
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION | | 分子名称: | (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | 著者 | Ding, J, Das, K, Arnold, E. | | 登録日 | 1995-02-28 | | 公開日 | 1995-06-03 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of HIV-1 reverse transcriptase in a complex with the non-nucleoside inhibitor alpha-APA R 95845 at 2.8 A resolution.
Structure, 3, 1995
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | 分子名称: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | 登録日 | 2021-05-25 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | 分子名称: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | 登録日 | 2021-05-25 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONT
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | 分子名称: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | 登録日 | 2021-05-25 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.853 Å) | | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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1HNV
 | | STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS | | 分子名称: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | 著者 | Das, K, Ding, J, Arnold, E. | | 登録日 | 1995-03-30 | | 公開日 | 1995-07-10 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.
Nat.Struct.Biol., 2, 1995
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6KSQ
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4ID8
 | | The crystal structure of a [3Fe-4S] ferredoxin associated with CYP194A4 from R. palustris HaA2 | | 分子名称: | FE3-S4 CLUSTER, Putative ferredoxin | | 著者 | Zhou, W.H, Zhang, T, Zhang, A.L, Bell, S.G, Wong, L.-L. | | 登録日 | 2012-12-11 | | 公開日 | 2013-12-11 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | The structure of a novel electron-transfer ferredoxin from Rhodopseudomonas palustris HaA2 which contains a histidine residue in its iron-sulfur cluster-binding motif.
Acta Crystallogr.,Sect.D, 70, 2014
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7YUF
 | | apo human SPNS2 | | 分子名称: | NbFab H-chain, NbFab L-chain, Sphingosine-1-phosphate transporter SPNS2, ... | | 著者 | He, Y, Duan, Y. | | 登録日 | 2022-08-17 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-02-21 | | 実験手法 | ELECTRON MICROSCOPY (3.29 Å) | | 主引用文献 | Structural basis of Sphingosine-1-phosphate transport via human SPNS2.
Cell Res., 34, 2024
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7YUD
 | | FTY720p-bound human SPNS2 | | 分子名称: | (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol, NbFab L-chain, NbFab-H-chain, ... | | 著者 | He, Y, Duan, Y. | | 登録日 | 2022-08-17 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-02-21 | | 実験手法 | ELECTRON MICROSCOPY (2.98 Å) | | 主引用文献 | Structural basis of Sphingosine-1-phosphate transport via human SPNS2.
Cell Res., 34, 2024
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8WM9
 | | Fzd4/DEP complex | | 分子名称: | CHOLESTEROL HEMISUCCINATE, Frizzled-4, Segment polarity protein dishevelled homolog DVL-2 | | 著者 | He, Y, Qian, Y. | | 登録日 | 2023-10-03 | | 公開日 | 2024-09-11 | | 実験手法 | ELECTRON MICROSCOPY (3.53 Å) | | 主引用文献 | Structural basis of Frizzled 4 in recognition of Dishevelled 2 unveils mechanism of WNT signaling activation.
Nat Commun, 15, 2024
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8WMA
 | | Fzd4/DEP complex (local refined) | | 分子名称: | Frizzled-4, Segment polarity protein dishevelled homolog DVL-2 | | 著者 | He, Y, Qian, Y. | | 登録日 | 2023-10-03 | | 公開日 | 2024-09-11 | | 実験手法 | ELECTRON MICROSCOPY (3.47 Å) | | 主引用文献 | Structural basis of Frizzled 4 in recognition of Dishevelled 2 unveils mechanism of WNT signaling activation.
Nat Commun, 15, 2024
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4YK5
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, GLUTATHIONE, ... | | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | 登録日 | 2015-03-04 | | 公開日 | 2015-07-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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4YL3
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | 分子名称: | 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine, GLUTATHIONE, Prostaglandin E synthase, ... | | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | 登録日 | 2015-03-04 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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4YL0
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | 分子名称: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | 登録日 | 2015-03-04 | | 公開日 | 2015-06-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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4YL1
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | 分子名称: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | 登録日 | 2015-03-04 | | 公開日 | 2015-06-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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6KGS
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with meropenem | | 分子名称: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-12 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.309 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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6KGW
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with ampicillin | | 分子名称: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, COBALT (II) ION, Penicillin-binding protein PbpB | | 著者 | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | 登録日 | 2019-07-12 | | 公開日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.407 Å) | | 主引用文献 | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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8GTY
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5KO2
 | | Mouse pgp 34 linker deleted mutant Hg derivative | | 分子名称: | MERCURY (II) ION, Multidrug resistance protein 1A | | 著者 | Xia, D, Esser, L, Zhou, F. | | 登録日 | 2016-06-29 | | 公開日 | 2016-11-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Structures of the Multidrug Transporter P-glycoprotein Reveal Asymmetric ATP Binding and the Mechanism of Polyspecificity.
J. Biol. Chem., 292, 2017
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