1OWD
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![BU of 1owd by Molmil](/molmil-images/mine/1owd) | Substituted 2-Naphthamidine inhibitors of urokinase | Descriptor: | 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE, Urokinase-type plasminogen activator | Authors: | Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L. | Deposit date: | 2003-03-28 | Release date: | 2003-09-30 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution. J.Med.Chem., 47, 2004
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6LOM
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![BU of 6lom by Molmil](/molmil-images/mine/6lom) | |
5KLS
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![BU of 5kls by Molmil](/molmil-images/mine/5kls) | Structure of CavAb in complex with Br-dihydropyridine derivative UK-59811 | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-25 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.299 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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6LR3
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![BU of 6lr3 by Molmil](/molmil-images/mine/6lr3) | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum | Descriptor: | Macrophage migration inhibitory factor, SULFATE ION | Authors: | Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T. | Deposit date: | 2020-01-15 | Release date: | 2020-07-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum. Biochem.J., 477, 2020
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2RG3
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![BU of 2rg3 by Molmil](/molmil-images/mine/2rg3) | Covalent complex structure of elastase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Leukocyte elastase | Authors: | Huang, W, Yamamoto, Y. | Deposit date: | 2007-10-02 | Release date: | 2008-07-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray snapshot of the mechanism of inactivation of human neutrophil elastase by 1,2,5-thiadiazolidin-3-one 1,1-dioxide derivatives. J.Med.Chem., 51, 2008
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1P64
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![BU of 1p64 by Molmil](/molmil-images/mine/1p64) | T4 LYSOZYME CORE REPACKING MUTANT L133F/TA | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME, ... | Authors: | Mooers, B.H, Datta, D, Baase, W.A, Zollars, E.S, Mayo, S.L, Matthews, B.W. | Deposit date: | 2003-04-28 | Release date: | 2003-10-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Repacking the Core of T4 lysozyme by automated design J.Mol.Biol., 332, 2003
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7V40
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![BU of 7v40 by Molmil](/molmil-images/mine/7v40) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, p450tol monooxygenase | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V41
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![BU of 7v41 by Molmil](/molmil-images/mine/7v41) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with toluene. | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, TOLUENE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V44
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![BU of 7v44 by Molmil](/molmil-images/mine/7v44) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-chlorotoluene. | Descriptor: | 1-chloranyl-2-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V43
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![BU of 7v43 by Molmil](/molmil-images/mine/7v43) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-chlorotoluene. | Descriptor: | 1-chloranyl-4-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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6AFK
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![BU of 6afk by Molmil](/molmil-images/mine/6afk) | Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor | Descriptor: | N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Zhong, W, Koay, A, Wong, Y.W, Sahili, A.E, Nah, Q, Kang, C, Poulsen, A, Chionh, Y.K, McBee, M, Matter, A, Hill, J, Lescar, J, Dedon, P.C. | Deposit date: | 2018-08-08 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Targeting the Bacterial Epitranscriptome for Antibiotic Development: Discovery of Novel tRNA-(N1G37) Methyltransferase (TrmD) Inhibitors. Acs Infect Dis., 5, 2019
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2R9G
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![BU of 2r9g by Molmil](/molmil-images/mine/2r9g) | Crystal structure of the C-terminal fragment of AAA ATPase from Enterococcus faecium | Descriptor: | AAA ATPase, central region, ACETATE ION, ... | Authors: | Ramagopal, U.A, Patskovsky, Y, Bonanno, J.B, Shi, W, Toro, R, Meyer, A.J, Rutter, M, Wu, B, Groshong, C, Gheyi, T, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-09-12 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal Structure of the C-Terminal Domain of AAA ATPase from Enterococcus faecium. To be Published
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7V42
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![BU of 7v42 by Molmil](/molmil-images/mine/7v42) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with benzyl-alcohol. | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, p450tol monooxygenase, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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5HM0
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![BU of 5hm0 by Molmil](/molmil-images/mine/5hm0) | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-01-15 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J.Med.Chem., 59, 2016
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6RZW
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![BU of 6rzw by Molmil](/molmil-images/mine/6rzw) | Structure of s-Mgm1 decorating the inner surface of tubulated lipid membranes in the GTPgammaS bound state | Descriptor: | Putative mitochondrial dynamin protein | Authors: | Faelber, K, Dietrich, L, Noel, J.K, Sanchez, R, Kudryashev, M, Kuelbrandt, W, Daumke, O. | Deposit date: | 2019-06-13 | Release date: | 2019-07-24 | Last modified: | 2020-11-18 | Method: | ELECTRON MICROSCOPY (18.799999 Å) | Cite: | Structure and assembly of the mitochondrial membrane remodelling GTPase Mgm1. Nature, 571, 2019
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7V45
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![BU of 7v45 by Molmil](/molmil-images/mine/7v45) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-bromotoluene. | Descriptor: | 1-bromanyl-4-methyl-benzene, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V46
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![BU of 7v46 by Molmil](/molmil-images/mine/7v46) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with ortho-chlorotoluene. | Descriptor: | 1-chloranyl-3-methyl-benzene, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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1P37
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![BU of 1p37 by Molmil](/molmil-images/mine/1p37) | T4 LYSOZYME CORE REPACKING BACK-REVERTANT L102M/CORE10 | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME, ... | Authors: | Mooers, B.H, Datta, D, Baase, W.A, Zollars, E.S, Mayo, S.L, Matthews, B.W. | Deposit date: | 2003-04-16 | Release date: | 2003-10-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Repacking the Core of T4 lysozyme by automated design J.Mol.Biol., 332, 2003
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2REX
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![BU of 2rex by Molmil](/molmil-images/mine/2rex) | Crystal structure of the effector domain of PLXNB1 bound with Rnd1 GTPase | Descriptor: | CALCIUM ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Tong, Y, Tempel, W, Shen, L, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2007-09-27 | Release date: | 2007-11-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the effector domain of PLXNB1 bound with Rnd1 GTPase. To be Published
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2J9D
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![BU of 2j9d by Molmil](/molmil-images/mine/2j9d) | Structure of GlnK1 with bound effectors indicates regulatory mechanism for ammonia uptake | Descriptor: | ACETATE ION, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Yildiz, O, Kalthoff, C, Raunser, S, Kuehlbrandt, W. | Deposit date: | 2006-11-07 | Release date: | 2007-01-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Glnk1 with Bound Effectors Indicates Regulatory Mechanism for Ammonia Uptake. Embo J., 26, 2007
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1P3N
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![BU of 1p3n by Molmil](/molmil-images/mine/1p3n) | CORE REDESIGN BACK-REVERTANT I103V/CORE10 | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME, ... | Authors: | Mooers, B.H, Datta, D, Baase, W.A, Zollars, E.S, Mayo, S.L, Matthews, B.W. | Deposit date: | 2003-04-17 | Release date: | 2003-10-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Repacking the Core of T4 lysozyme by automated design J.Mol.Biol., 332, 2003
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3QV7
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![BU of 3qv7 by Molmil](/molmil-images/mine/3qv7) | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25. | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid, POTASSIUM ION, ... | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2011-02-25 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site. J.Biol.Chem., 286, 2011
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4HMG
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![BU of 4hmg by Molmil](/molmil-images/mine/4hmg) | REFINEMENT OF THE INFLUENZA VIRUS HEMAGGLUTININ BY SIMULATED ANNEALING | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ... | Authors: | Weis, W.I, Bruenger, A.T, Skehel, J.J, Wiley, D.C. | Deposit date: | 1989-09-11 | Release date: | 1991-01-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Refinement of the influenza virus hemagglutinin by simulated annealing. J.Mol.Biol., 212, 1990
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5ZXA
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![BU of 5zxa by Molmil](/molmil-images/mine/5zxa) | Crystal structure of fibronectin-binding protein Apa mutant from Mycobacterium tuberculosis | Descriptor: | Alanine and proline-rich secreted protein Apa, GLYCEROL, MERCURY (II) ION | Authors: | Gao, J, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2018-05-18 | Release date: | 2019-05-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Functional and structural investigations of fibronectin-binding protein Apa from Mycobacterium tuberculosis. Biochim Biophys Acta Gen Subj, 1863, 2019
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5KMF
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![BU of 5kmf by Molmil](/molmil-images/mine/5kmf) | Structure of CavAb in complex with nimodipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-26 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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