2XBV
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![BU of 2xbv by Molmil](/molmil-images/mine/2xbv) | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | Descriptor: | (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | Deposit date: | 2010-04-15 | Release date: | 2010-08-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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3OPT
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![BU of 3opt by Molmil](/molmil-images/mine/3opt) | Crystal structure of the Rph1 catalytic core with a-ketoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, DNA damage-responsive transcriptional repressor RPH1, NICKEL (II) ION | Authors: | Chang, Y, Wu, J, Tong, X, Zhou, J, Ding, J. | Deposit date: | 2010-09-02 | Release date: | 2010-12-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the catalytic core of Saccharomyces cerevesiae histone demethylase Rph1: insights into the substrate specificity and catalytic mechanism Biochem.J., 433, 2011
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4PX7
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![BU of 4px7 by Molmil](/molmil-images/mine/4px7) | Crystal structure of lipid phosphatase E. coli PgpB | Descriptor: | GLYCEROL, LAURYL DIMETHYLAMINE-N-OXIDE, Phosphatidylglycerophosphatase | Authors: | Fan, J, Jiang, D, Zhao, Y, Zhang, X.C. | Deposit date: | 2014-03-22 | Release date: | 2014-05-28 | Last modified: | 2022-08-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of lipid phosphatase Escherichia coli phosphatidylglycerophosphate phosphatase B. Proc.Natl.Acad.Sci.USA, 111, 2014
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4JKU
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![BU of 4jku by Molmil](/molmil-images/mine/4jku) | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinaldic acid, NYSGRC Target 14306 | Descriptor: | ADENOSINE, DIMETHYL SULFOXIDE, Probable sugar kinase protein, ... | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-03-11 | Release date: | 2013-03-27 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinaldic acid, NYSGRC Target 14306 To be Published
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7XKA
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![BU of 7xka by Molmil](/molmil-images/mine/7xka) | Structure of human beta2 adrenergic receptor bound to constrained epinephrine | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ... | Authors: | Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P. | Deposit date: | 2022-04-19 | Release date: | 2023-04-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics. Nat Commun, 14, 2023
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3OPW
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![BU of 3opw by Molmil](/molmil-images/mine/3opw) | Crystal Structure of the Rph1 catalytic core | Descriptor: | DNA damage-responsive transcriptional repressor RPH1 | Authors: | Chang, Y, Wu, J, Tong, X, Zhou, J, Ding, J. | Deposit date: | 2010-09-02 | Release date: | 2010-12-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the catalytic core of Saccharomyces cerevesiae histone demethylase Rph1: insights into the substrate specificity and catalytic mechanism Biochem.J., 433, 2011
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7XK9
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![BU of 7xk9 by Molmil](/molmil-images/mine/7xk9) | Structure of human beta2 adrenergic receptor bound to constrained isoproterenol | Descriptor: | (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ... | Authors: | Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P. | Deposit date: | 2022-04-19 | Release date: | 2023-04-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics. Nat Commun, 14, 2023
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4QBN
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![BU of 4qbn by Molmil](/molmil-images/mine/4qbn) | VRR_NUC domain | Descriptor: | Nuclease, SULFATE ION | Authors: | Smerdon, S.J, Pennell, S, Li, J. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | FAN1 activity on asymmetric repair intermediates is mediated by an atypical monomeric virus-type replication-repair nuclease domain. Cell Rep, 8, 2014
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4IZG
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![BU of 4izg by Molmil](/molmil-images/mine/4izg) | Crystal structure of an enolase (mandelate racemase subgroup) from paracococus denitrificans pd1222 (target nysgrc-012907) with bound cis-4oh-d-proline betaine (product) | Descriptor: | (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium, IODIDE ION, MAGNESIUM ION, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Chamala, S, Kar, A, LaFleur, J, Villigas, G, Evans, B, Hammonds, J, Gizzi, A, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Bonanno, J.B, Gerlt, J.A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-01-29 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Prediction and biochemical demonstration of a catabolic pathway for the osmoprotectant proline betaine. MBio, 5, 2014
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4EGX
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![BU of 4egx by Molmil](/molmil-images/mine/4egx) | Crystal structure of KIF1A CC1-FHA tandem | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Kinesin-like protein KIF1A | Authors: | Yu, J, Huo, L, Yue, Y, Xu, T, Zhang, M, Feng, W. | Deposit date: | 2012-04-02 | Release date: | 2012-10-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | The CC1-FHA Tandem as a Central Hub for Controlling the Dimerization and Activation of Kinesin-3 KIF1A Structure, 20, 2012
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2PY2
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![BU of 2py2 by Molmil](/molmil-images/mine/2py2) | Structure of Herring Type II Antifreeze Protein | Descriptor: | Antifreeze protein type II, CALCIUM ION | Authors: | Liu, Y, Li, Z, Lin, Q, Seetharaman, J, Sivaraman, J, Hew, C.-L. | Deposit date: | 2007-05-15 | Release date: | 2007-06-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and Evolutionary Origin of Ca-Dependent Herring Type II Antifreeze Protein. PLoS ONE, 2, 2007
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4EQC
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![BU of 4eqc by Molmil](/molmil-images/mine/4eqc) | Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor | Descriptor: | 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, Serine/threonine-protein kinase PAK 1 | Authors: | Maksimoska, J, Marmorstein, R. | Deposit date: | 2012-04-18 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | FRAX597, a Small Molecule Inhibitor of the p21-activated Kinases, Inhibits Tumorigenesis of Neurofibromatosis Type 2 (NF2)-associated Schwannomas. J.Biol.Chem., 288, 2013
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2OUL
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![BU of 2oul by Molmil](/molmil-images/mine/2oul) | The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode and Evolution of a New Inhibitor Family | Descriptor: | Chagasin, Falcipain 2 | Authors: | Wang, S.X, Chand, K, Huang, R, Whisstock, J, Jacobelli, J, Fletterick, R.J, Rosenthal, P.J, McKerrow, J.H. | Deposit date: | 2007-02-11 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of an inhibitor family. Structure, 15, 2007
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4IYM
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![BU of 4iym by Molmil](/molmil-images/mine/4iym) | Crystal structure of putative methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD, target 011934 | Descriptor: | MAGNESIUM ION, Methylmalonate-semialdehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Zenchek, W, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-01-28 | Release date: | 2013-04-03 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of putative methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD, target 011934 To be Published
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3ZP3
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![BU of 3zp3 by Molmil](/molmil-images/mine/3zp3) | INFLUENZA VIRUS (VN1194) H5 HA A138V mutant with LSTc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ, N-acetyl-alpha-neuraminic acid, ... | Authors: | Liu, J, Stevens, D.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2013-02-26 | Release date: | 2013-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Changes in the Hemagglutinin of H5N1 Viruses During Human Infection - Influence on Receptor Binding. Virology, 447, 2013
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3WXX
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![BU of 3wxx by Molmil](/molmil-images/mine/3wxx) | Crystal Structure of a T3SS complex from Aeromonas hydrophila | Descriptor: | AcrH, AopB, MAGNESIUM ION | Authors: | Nguyen, V.S, Jobichen, C, Sivaraman, J, Henry, Y.K.M. | Deposit date: | 2014-08-12 | Release date: | 2015-10-14 | Last modified: | 2015-11-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of AcrH-AopB Chaperone-Translocator Complex Reveals a Role for Membrane Hairpins in Type III Secretion System Translocon Assembly Structure, 23, 2015
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3ZBJ
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![BU of 3zbj by Molmil](/molmil-images/mine/3zbj) | Fitting results in the I-layer of the subnanometer structure of the bacterial pKM101 type IV secretion system core complex digested with elastase | Descriptor: | TRAO PROTEIN | Authors: | Rivera-Calzada, A, Fronzes, R, Savva, C.G, Chandran, V, Lian, P.W, Laeremans, T, Pardon, E, Steyaert, J, Remaut, H, Waksman, G, Orlova, E.V. | Deposit date: | 2012-11-10 | Release date: | 2013-04-03 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (8.5 Å) | Cite: | Structure of a Bacterial Type Iv Secretion Core Complex at Subnanometre Resolution. Embo J., 32, 2013
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3X0X
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![BU of 3x0x by Molmil](/molmil-images/mine/3x0x) | Crystal structure of apo-DszC from Rhodococcus erythropolis D-1 | Descriptor: | DszC | Authors: | Guan, L.J, Lee, W.C, Wang, S.P, Ohtsuka, J, Tanokura, M. | Deposit date: | 2014-10-23 | Release date: | 2015-02-25 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal structures of apo-DszC and FMN-bound DszC from Rhodococcus erythropolis D-1. Febs J., 282, 2015
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3ZP1
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![BU of 3zp1 by Molmil](/molmil-images/mine/3zp1) | INFLUENZA VIRUS (VN1194) H5 HA with LSTc | Descriptor: | HAEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-2)-beta-D-galactopyranose | Authors: | Liu, J, Stevens, D.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2013-02-26 | Release date: | 2013-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Changes in the Hemagglutinin of H5N1 Viruses During Human Infection - Influence on Receptor Binding. Virology, 447, 2013
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4TL8
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![BU of 4tl8 by Molmil](/molmil-images/mine/4tl8) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Atomic-scale origins of slowness in the cyanobacterial circadian clock Science, 349, 2015
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4JKS
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![BU of 4jks by Molmil](/molmil-images/mine/4jks) | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306 | Descriptor: | ADENOSINE, DIMETHYL SULFOXIDE, Probable sugar kinase protein | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-03-11 | Release date: | 2013-03-27 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306 To be Published
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4TPT
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![BU of 4tpt by Molmil](/molmil-images/mine/4tpt) | Crystal Structure of the Human LIMK2 Kinase Domain In Complex With a Non-ATP Competitive Inhibitor | Descriptor: | LIM domain kinase 2, N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide | Authors: | Goodwin, N.C, Cianchetta, G, Hamman, B.L, Burgoon, H.A, Healy, J, Mabon, S, Strobel, E.D, Wang, S, Rawlins, D.B. | Deposit date: | 2014-06-09 | Release date: | 2014-10-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Type III Inhibitor of LIM Kinase 2 That Binds in a DFG-Out Conformation. Acs Med.Chem.Lett., 6, 2015
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4TS6
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![BU of 4ts6 by Molmil](/molmil-images/mine/4ts6) | |
2P8W
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![BU of 2p8w by Molmil](/molmil-images/mine/2p8w) | Fitted structure of eEF2 in the 80S:eEF2:GDPNP cryo-EM reconstruction | Descriptor: | Elongation factor 2, Elongation factor Tu-B, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Taylor, D.J, Nilsson, J, Merrill, A.R, Andersen, G.R, Nissen, P, Frank, J. | Deposit date: | 2007-03-23 | Release date: | 2007-05-08 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (11.3 Å) | Cite: | Structures of modified eEF2.80S ribosome complexes reveal the role of GTP hydrolysis in translocation. Embo J., 26, 2007
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4RL5
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![BU of 4rl5 by Molmil](/molmil-images/mine/4rl5) | |