1HNI
 
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION | | Descriptor: | (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | Authors: | Ding, J, Das, K, Arnold, E. | | Deposit date: | 1995-02-28 | | Release date: | 1995-06-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 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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5C90
 | | Staphylococcus aureus ClpP mutant - Y63A | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit | | Authors: | Ye, F, Liu, H, Zhang, J, Gan, J, Yang, C.-G. | | Deposit date: | 2015-06-26 | | Release date: | 2016-05-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure
Acs Chem.Biol., 11, 2016
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1HNV
 | | STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS | | Descriptor: | 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) | | Authors: | Das, K, Ding, J, Arnold, E. | | Deposit date: | 1995-03-30 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 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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4ID8
 | | The crystal structure of a [3Fe-4S] ferredoxin associated with CYP194A4 from R. palustris HaA2 | | Descriptor: | FE3-S4 CLUSTER, Putative ferredoxin | | Authors: | Zhou, W.H, Zhang, T, Zhang, A.L, Bell, S.G, Wong, L.-L. | | Deposit date: | 2012-12-11 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 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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4X3V
 | | Crystal structure of human ribonucleotide reductase 1 bound to inhibitor | | Descriptor: | N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine, Ribonucleoside-diphosphate reductase large subunit, THYMIDINE-5'-TRIPHOSPHATE | | Authors: | Dealwis, C.G, Ahmad, M.F, Alam, I. | | Deposit date: | 2014-12-01 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Identification of Non-nucleoside Human Ribonucleotide Reductase Modulators.
J.Med.Chem., 58, 2015
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6KSQ
 | | Middle Domain of Human HSP90 Alpha | | Descriptor: | Heat shock protein HSP 90-alpha | | Authors: | Su, H.X, Zhou, C, Zhang, N.X, Xu, Y.C. | | Deposit date: | 2019-08-25 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Allosteric Regulation of Hsp90 alpha's Activity by Small Molecules Targeting the Middle Domain of the Chaperone.
Iscience, 23, 2020
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | 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) | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 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) | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | 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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3GZ9
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist | | Descriptor: | (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-06 | | Release date: | 2009-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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3H0A
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-08 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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4YK5
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 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, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | 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 | | Descriptor: | 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | 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 | | Descriptor: | 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | 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 | | Descriptor: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | 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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5KO2
 | | Mouse pgp 34 linker deleted mutant Hg derivative | | Descriptor: | MERCURY (II) ION, Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | 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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5KOY
 | | Mouse pgp 34 linker deleted bound with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-07-01 | | Release date: | 2016-12-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.85 Å) | | Cite: | 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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5KPD
 | | Mouse pgp 34 linker deleted double EQ mutant | | Descriptor: | Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-07-03 | | Release date: | 2016-11-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | 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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5KPI
 | | Mouse native PGP | | Descriptor: | Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-07-04 | | Release date: | 2016-11-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | 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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5KPJ
 | | Mouse pgp methylated protein | | Descriptor: | Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-07-04 | | Release date: | 2016-11-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | 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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7XT6
 | | Structure of a membrane protein M3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, B-cell antigen receptor complex-associated protein alpha chain, ... | | Authors: | Ma, X, Zhu, Y, Chen, Y, Huang, Z. | | Deposit date: | 2022-05-16 | | Release date: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.63 Å) | | Cite: | Cryo-EM structures of two human B cell receptor isotypes.
Science, 377, 2022
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6KGU
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with aztreonam | | Descriptor: | 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 | | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | 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) | | Descriptor: | COBALT (II) ION, Penicillin-binding protein PbpB, SODIUM ION | | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2019-07-11 | | Release date: | 2020-03-11 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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6KGS
 | | Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with meropenem | | Descriptor: | (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 | | Authors: | Lu, Z.K, Zhang, A.L, Liu, X, Guddat, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.309 Å) | | Cite: | Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Mol.Pharmacol., 97, 2020
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