4KBG
 
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4KEW
 | | structure of the A82F BM3 heme domain in complex with omeprazole | | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D. | | Deposit date: | 2013-04-26 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias.
J.Biol.Chem., 288, 2013
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4I8L
 | | Bovine trypsin at 0.87 resolution | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Dauter, Z, Liebschner, D, Dauter, M, Brzuszkiewicz, A. | | Deposit date: | 2012-12-03 | | Release date: | 2012-12-19 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (0.87 Å) | | Cite: | On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin.
Acta Crystallogr.,Sect.D, 69, 2013
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4I8Z
 | | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2012-12-04 | | Release date: | 2013-07-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
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4I3E
 | | Crystal structure of Staphylococcal IMPase - I complexed with products. | | Descriptor: | GLYCEROL, Inositol monophosphatase family protein, MAGNESIUM ION, ... | | Authors: | Bhattacharyya, S, Dutta, A, Dutta, D, Das, A.K. | | Deposit date: | 2012-11-26 | | Release date: | 2013-12-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of Staphylococcal IMPase - I complexed with products.
To be Published
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4I3Y
 | | Crystal structure of Staphylococcal inositol monophosphatase-1: 100 mM LiCl soaked inhibitory complex | | Descriptor: | GLYCEROL, Inositol monophosphatase family protein, MAGNESIUM ION, ... | | Authors: | Dutta, A, Bhattacharyya, S, Dutta, D, Das, A.K. | | Deposit date: | 2012-11-26 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase.
Febs J., 281, 2014
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4I67
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4I02
 | | structure of the mutant Catabolite gene activator protein V140A | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | | Deposit date: | 2012-11-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors.
Plos Biol., 11, 2013
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4I0B
 | | structure of the mutant Catabolite gene activator protein H160L | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | | Deposit date: | 2012-11-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors.
Plos Biol., 11, 2013
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4I0N
 | | Pore forming protein | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Necrotic enteritis toxin B | | Authors: | Yan, X, Porter, C.J, Hardy, S.P, Steer, D, Smith, A.I, Quinset, N, Hughes, V, Cheung, J.K, Keyburn, A.L, Kaldhusdal, M, Moore, R.J, Bannam, T.L, Whisstock, J.C, Rood, J.I. | | Deposit date: | 2012-11-16 | | Release date: | 2013-03-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and functional analysis of the pore-forming toxin NetB from Clostridium perfringens
MBio, 4, 2013
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4I11
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | | Descriptor: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | | Authors: | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4I50
 | | Crystal structure of tubulin-stathmin-TTL-Epothilone A complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Prota, A.E, Bargsten, K, Zurwerra, D, Field, J.J, Diaz, J.F, Altmann, K.H, Steinmetz, M.O. | | Deposit date: | 2012-11-28 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Science, 339, 2013
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4I69
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4HY3
 | | Crystal structure of a phosphoglycerate oxidoreductase from rhizobium etli | | Descriptor: | phosphoglycerate oxidoreductase | | Authors: | Kumaran, D, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, Lafleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-11-12 | | Release date: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of a phosphoglycerate oxidoreductase from rhizobium etli
To be Published
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4I8G
 | | Bovine trypsin at 0.8 resolution | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Dauter, Z, Liebschner, D, Dauter, M, Brzuszkiewicz, A. | | Deposit date: | 2012-12-03 | | Release date: | 2012-12-19 | | Last modified: | 2013-09-18 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin.
Acta Crystallogr.,Sect.D, 69, 2013
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4I2P
 | | Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2012-11-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2964 Å) | | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
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4I8Q
 | | Structure of the aminoaldehyde dehydrogenase 1 E260A mutant from Solanum lycopersicum (SlAMADH1-E260A) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | | Deposit date: | 2012-12-04 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate.
J.Biol.Chem., 288, 2013
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4I55
 | | Crystal structure of tubulin-stathmin-TTL complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Prota, A.E, Bargsten, K, Zurwerra, D, Field, J.J, Diaz, J.F, Altmann, K.H, Steinmetz, M.O. | | Deposit date: | 2012-11-28 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Science, 339, 2013
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4I9B
 | | Structure of aminoaldehyde dehydrogenase 1 from Solanum lycopersium (SlAMADH1) with a thiohemiacetal intermediate | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | | Deposit date: | 2012-12-05 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate.
J.Biol.Chem., 288, 2013
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4I9L
 | | Crystal structure of the D714A mutant of RB69 DNA polymerase | | Descriptor: | CHLORIDE ION, DNA polymerase, GUANOSINE, ... | | Authors: | Jacewicz, A, Trzemecka, A, Guja, K.E, Plochocka, D, Yakubovskaya, E, Bebenek, A, Garcia-Diaz, M. | | Deposit date: | 2012-12-05 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Remote Palm Domain Residue of RB69 DNA Polymerase Is Critical for Enzyme Activity and Influences the Conformation of the Active Site.
Plos One, 8, 2013
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4IAQ
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (PSI Community Target) | | Descriptor: | Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Dihydroergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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4IB4
 | | Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, ... | | Authors: | Wacker, D, Wang, C, Katritch, V, Han, G.W, Huang, X, Vardy, E, McCorvy, J.D, Jiang, Y, Chu, M, Siu, F.Y, Liu, W, Xu, H.E, Cherezov, V, Roth, B.L, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural features for functional selectivity at serotonin receptors.
Science, 340, 2013
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4I2Q
 | | Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue | | Descriptor: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Gag-Pol polyprotein | | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2012-11-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7004 Å) | | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
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4I2Z
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4ICL
 | | HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site | | Descriptor: | 4-(4-methylpiperazin-1-yl)benzoic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2012-12-10 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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