2X12
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2XAA
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![BU of 2xaa by Molmil](/molmil-images/mine/2xaa) | Alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541 at pH 8.5 in complex with NAD and butane-1,4-diol | Descriptor: | 1,4-BUTANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SECONDARY ALCOHOL DEHYDROGENASE, ... | Authors: | Kroutil, W, Gruber, K, Grogan, G. | Deposit date: | 2010-03-30 | Release date: | 2010-08-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Insights Into Substrate Specificity and Solvent Tolerance in Alcohol Dehydrogenase Adh-'A' from Rhodococcus Ruber Dsm 44541. Chem.Commun.(Camb.), 46, 2010
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2H3M
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![BU of 2h3m by Molmil](/molmil-images/mine/2h3m) | Crystal Structure of ZO-1 PDZ1 | Descriptor: | SULFATE ION, Tight junction protein ZO-1 | Authors: | Appleton, B.A, Zhang, Y, Wu, P, Yin, J.P, Hunziker, W, Skelton, N.J, Sidhu, S.S, Wiesmann, C. | Deposit date: | 2006-05-22 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Comparative structural analysis of the Erbin PDZ domain and the first PDZ domain of ZO-1. Insights into determinants of PDZ domain specificity. J.Biol.Chem., 281, 2006
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5VXM
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![BU of 5vxm by Molmil](/molmil-images/mine/5vxm) | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD | Descriptor: | Invasin IpaD, Single-domain antibody 20ipaD | Authors: | Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L. | Deposit date: | 2017-05-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD To Be Published
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6GZD
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![BU of 6gzd by Molmil](/molmil-images/mine/6gzd) | Crystal structure of Human CSNK1A1 with A86 | Descriptor: | 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, Casein kinase I isoform alpha, ... | Authors: | Ben-Neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | Deposit date: | 2018-07-03 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models. Cell, 175, 2018
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3BHL
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6GZH
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![BU of 6gzh by Molmil](/molmil-images/mine/6gzh) | Crystal Structure of Human CDK9/cyclinT1 with A86 | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, GLYCEROL, ... | Authors: | Ben-neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | Deposit date: | 2018-07-04 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models. Cell, 175, 2018
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3QD3
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![BU of 3qd3 by Molmil](/molmil-images/mine/3qd3) | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | Authors: | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | Deposit date: | 2011-01-17 | Release date: | 2011-03-09 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors. J.Med.Chem., 54, 2011
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2WSS
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![BU of 2wss by Molmil](/molmil-images/mine/2wss) | The structure of the membrane extrinsic region of bovine ATP synthase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP SYNTHASE SUBUNIT ALPHA, MITOCHONDRIAL, ... | Authors: | Rees, D.M, Leslie, A.G.W, Walker, J.E. | Deposit date: | 2009-09-09 | Release date: | 2009-11-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The Structure of the Membrane Extrinsic Region of Bovine ATP Synthase Proc.Natl.Acad.Sci.USA, 106, 2009
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1LAN
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![BU of 1lan by Molmil](/molmil-images/mine/1lan) | LEUCINE AMINOPEPTIDASE COMPLEX WITH L-LEUCINAL | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, LEUCINE, LEUCINE AMINOPEPTIDASE, ... | Authors: | Straeter, N, Lipscomb, W.N. | Deposit date: | 1995-08-11 | Release date: | 1995-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Two-metal ion mechanism of bovine lens leucine aminopeptidase: active site solvent structure and binding mode of L-leucinal, a gem-diolate transition state analogue, by X-ray crystallography. Biochemistry, 34, 1995
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2V7E
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![BU of 2v7e by Molmil](/molmil-images/mine/2v7e) | Crystal structure of coactivator-associated arginine methyltransferase 1 (CARM1), unliganded | Descriptor: | HISTONE-ARGININE METHYLTRANSFERASE CARM1, MERCURY (II) ION | Authors: | Yue, W.W, Hassler, M, Roe, S.M, Thompson-Vale, V, Pearl, L.H. | Deposit date: | 2007-07-30 | Release date: | 2007-10-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Insights Into Histone Code Syntax from Structural and Biochemical Studies of Carm1 Methyltransferase Embo J., 26, 2007
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2V74
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![BU of 2v74 by Molmil](/molmil-images/mine/2v74) | Crystal structure of coactivator-associated arginine methyltransferase 1 (CARM1), in complex with S-adenosyl-homocysteine | Descriptor: | HISTONE-ARGININE METHYLTRANSFERASE CARM1, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Yue, W.W, Hassler, M, Roe, S.M, Thompson-Vale, V, Pearl, L.H. | Deposit date: | 2007-07-26 | Release date: | 2007-10-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Insights Into Histone Code Syntax from Structural and Biochemical Studies of Carm1 Methyltransferase Embo J., 26, 2007
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1UW6
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![BU of 1uw6 by Molmil](/molmil-images/mine/1uw6) | X-ray structure of acetylcholine binding protein (AChBP) in complex with nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, ACETYLCHOLINE-BINDING PROTEIN | Authors: | Celie, P.H.N, Van Rossum-fikkert, S.E, Van Dijk, W.J, Brejc, K, Smit, A.B, Sixma, T.K. | Deposit date: | 2004-01-30 | Release date: | 2004-03-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nicotine and Carbamylcholine Binding to Nicotinic Acetylcholine Receptors as Studied in Achbp Crystal Structures Neuron, 41, 2004
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4ELG
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![BU of 4elg by Molmil](/molmil-images/mine/4elg) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4KK1
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![BU of 4kk1 by Molmil](/molmil-images/mine/4kk1) | Crystal Structure of TSC1 core domain from S. pombe | Descriptor: | Tuberous sclerosis 1 protein homolog | Authors: | Sun, W, Zhu, Y, Wang, Z.Z, Zhong, Q, Gao, F, Lou, J.Z, Gong, W.M, Xu, W.Q. | Deposit date: | 2013-05-05 | Release date: | 2013-07-17 | Last modified: | 2013-07-31 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of the yeast TSC1 core domain and implications for tuberous sclerosis pathological mutations. Nat Commun, 4, 2013
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6KMA
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![BU of 6kma by Molmil](/molmil-images/mine/6kma) | Crystal structure of SucA with glycolaldehyde-1-13C from Vibrio vulnificus | Descriptor: | 2-oxidanylethanal, CALCIUM ION, HEXAETHYLENE GLYCOL, ... | Authors: | Seo, P.W, Kim, J.S. | Deposit date: | 2019-07-31 | Release date: | 2020-08-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.282 Å) | Cite: | Understanding the molecular properties of the E1 subunit (SucA) of alpha-ketoglutarate dehydrogenase complex from Vibrio vulnificus for the enantioselective ligation of acetaldehydes into (R)-acetoin. Catalysis Science And Technology, 2020
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3AYS
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![BU of 3ays by Molmil](/molmil-images/mine/3ays) | GH5 endoglucanase from a ruminal fungus in complex with cellotriose | Descriptor: | Endoglucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Tseng, C.-W, Ko, T.-P, Guo, R.-T, Liu, J.-R. | Deposit date: | 2011-05-16 | Release date: | 2011-11-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Substrate binding of a GH5 endoglucanase from the ruminal fungus Piromyces rhizinflata. Acta Crystallogr.,Sect.F, 67, 2011
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1LG9
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![BU of 1lg9 by Molmil](/molmil-images/mine/1lg9) | Crystal structure of OxyB, a Cytochrome P450 Implicated in an Oxidative Phenol Coupling Reaction During Vancomycin Biosynthesis | Descriptor: | P450 monooxygenase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Pylypenko, O, Zerbe, K, Vitali, F, Zhang, W, Vrijbloed, J.W, Robinson, J.A, Schlichting, I. | Deposit date: | 2002-04-15 | Release date: | 2002-12-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of OxyB, a Cytochrome P450 Implicated in an Oxidative Phenol Coupling Reaction during Vancomycin Biosynthesis. J.Biol.Chem., 277, 2002
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3AYR
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![BU of 3ayr by Molmil](/molmil-images/mine/3ayr) | GH5 endoglucanase EglA from a ruminal fungus | Descriptor: | Endoglucanase | Authors: | Tseng, C.-W, Ko, T.-P, Guo, R.-T, Liu, J.-R. | Deposit date: | 2011-05-16 | Release date: | 2011-11-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Substrate binding of a GH5 endoglucanase from the ruminal fungus Piromyces rhizinflata. Acta Crystallogr.,Sect.F, 67, 2011
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5UPD
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![BU of 5upd by Molmil](/molmil-images/mine/5upd) | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1) | Descriptor: | Histone-lysine N-methyltransferase NSD3, S-ADENOSYLMETHIONINE, UNKNOWN ATOM OR ION, ... | Authors: | Tempel, W, Yu, W, Dong, A, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-02 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1) To Be Published
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2VVU
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![BU of 2vvu by Molmil](/molmil-images/mine/2vvu) | Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-11 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
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2JNC
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![BU of 2jnc by Molmil](/molmil-images/mine/2jnc) | Refined 3D NMR structure of ECD1 of mCRF-R2beta at pH 5 | Descriptor: | Corticotropin-releasing factor receptor 2 | Authors: | Grace, C.R.R, Perrin, M.H, Jozsef, G, DiGruccio, M.R, Cantle, J.P, Rivier, J.E, Vale, W.W, Riek, R. | Deposit date: | 2007-01-08 | Release date: | 2007-03-13 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | Structure of the N-terminal domain of a type B1 G protein-coupled receptor in complex with a peptide ligand Proc.Natl.Acad.Sci.USA, 104, 2007
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2JND
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![BU of 2jnd by Molmil](/molmil-images/mine/2jnd) | 3D NMR structure of ECD1 of mCRF-R2b in complex with Astressin | Descriptor: | ASTRESSIN, Corticotropin-releasing factor receptor 2 | Authors: | Grace, C.R.R, Perrin, M.H, Jozsef, G, DiGruccio, M.R, Cantle, J.P, Rivier, J.E, Vale, W.W, Riek, R. | Deposit date: | 2007-01-08 | Release date: | 2007-03-13 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | Structure of the N-terminal domain of a type B1 G protein-coupled receptor in complex with a peptide ligand Proc.Natl.Acad.Sci.USA, 104, 2007
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2OVX
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![BU of 2ovx by Molmil](/molmil-images/mine/2ovx) | MMP-9 active site mutant with barbiturate inhibitor | Descriptor: | 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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2OW0
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![BU of 2ow0 by Molmil](/molmil-images/mine/2ow0) | MMP-9 active site mutant with iodine-labeled carboxylate inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix metalloproteinase-9 (MMP-9) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB), ... | Authors: | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | Deposit date: | 2007-02-15 | Release date: | 2007-06-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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