1IL6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1il6 by Molmil](/molmil-images/mine/1il6) | HUMAN INTERLEUKIN-6, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | INTERLEUKIN-6 | Authors: | Xu, G.Y, Yu, H.A, Hong, J, Stahl, M, Mcdonagh, T, Kay, L.E, Cumming, D.A. | Deposit date: | 1997-01-31 | Release date: | 1998-02-04 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of recombinant human interleukin-6. J.Mol.Biol., 268, 1997
|
|
1BF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bf3 by Molmil](/molmil-images/mine/1bf3) | P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 42 REPLACED BY LYS (R42K), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1998-05-26 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lys42 and Ser42 variants of p-hydroxybenzoate hydroxylase from Pseudomonas fluorescens reveal that Arg42 is essential for NADPH binding. Eur.J.Biochem., 253, 1998
|
|
1BGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bgj by Molmil](/molmil-images/mine/1bgj) | P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND HIS 162 REPLACED BY ARG (H162R), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1998-05-29 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants. J.Biol.Chem., 273, 1998
|
|
1JR2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jr2 by Molmil](/molmil-images/mine/1jr2) | Structure of Uroporphyrinogen III Synthase | Descriptor: | UROPORPHYRINOGEN-III SYNTHASE | Authors: | Mathews, M.A, Schubert, H.L, Whitby, F.G, Alexander, K.J, Schadick, K, Bergonia, H.A, Phillips, J.D, Hill, C.P. | Deposit date: | 2001-08-10 | Release date: | 2001-11-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal structure of human uroporphyrinogen III synthase. EMBO J., 20, 2001
|
|
1BKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bkw by Molmil](/molmil-images/mine/1bkw) | p-Hydroxybenzoate hydroxylase (phbh) mutant with cys116 replaced by ser (c116s) and arg44 replaced by lys (r44k), in complex with fad and 4-hydroxybenzoic acid | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | Authors: | Eppink, M.H, Schreuder, H.A, Van Berkel, W.J. | Deposit date: | 1998-07-13 | Release date: | 1998-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and function of mutant Arg44Lys of 4-hydroxybenzoate hydroxylase implications for NADPH binding. Eur.J.Biochem., 231, 1995
|
|
2V00
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v00 by Molmil](/molmil-images/mine/2v00) | X-ray crystal structure of endothiapepsin complexed with compound 1 | Descriptor: | 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE, ACETATE ION, ENDOTHIAPEPSIN, ... | Authors: | Geschwindner, S, Olsson, L.L, Deinum, J, Albert, J.S, Edwards, P.D, De Beer, T, Folmer, R.H.A. | Deposit date: | 2007-05-03 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation. J.Med.Chem., 50, 2007
|
|
2VCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vcq by Molmil](/molmil-images/mine/2vcq) | Complex structure of prostaglandin D2 synthase at 1.95A. | Descriptor: | 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE | Authors: | Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K. | Deposit date: | 2007-09-26 | Release date: | 2008-04-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design. J.Med.Chem., 51, 2008
|
|
1SEN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sen by Molmil](/molmil-images/mine/1sen) | Endoplasmic reticulum protein Rp19 O95881 | Descriptor: | CHLORIDE ION, PLATINUM (II) ION, Thioredoxin-like protein p19 | Authors: | Liu, Z.-J, Chen, L, Tempel, W, Shah, A, Lee, D, Dailey, T.A, Mayer, M.R, Rose, J.P, Richardson, D.C, Richardson, J.S, Dailey, H.A, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-02-17 | Release date: | 2004-07-13 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.199 Å) | Cite: | Endoplasmic reticulum protein Rp19 To be Published
|
|
2VH0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vh0 by Molmil](/molmil-images/mine/2vh0) | Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ... | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Convery, M.A, Diallo, H, Hortense, E, Irving, W.R, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Zhou, P. | Deposit date: | 2007-11-16 | Release date: | 2008-11-25 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs. Bioorg. Med. Chem. Lett., 18, 2008
|
|
2VCZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vcz by Molmil](/molmil-images/mine/2vcz) | Complex structure of prostaglandin D2 synthase at 1.95A. | Descriptor: | 3-(4-nitrophenyl)-1H-pyrazole, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE | Authors: | Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K. | Deposit date: | 2007-09-28 | Release date: | 2008-04-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design. J.Med.Chem., 51, 2008
|
|
2VD0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vd0 by Molmil](/molmil-images/mine/2vd0) | Complex structure of prostaglandin D2 synthase at 2.2A. | Descriptor: | 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE, ... | Authors: | Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K. | Deposit date: | 2007-09-28 | Release date: | 2008-04-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design. J.Med.Chem., 51, 2008
|
|
2UWP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2uwp by Molmil](/molmil-images/mine/2uwp) | Factor Xa inhibitor complex | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Young, R.J, Brown, D, Burns-Kurtis, C.L, Chan, C, Convery, M.A, Hubbard, J.A, Kelly, H.A, Pateman, A.J, Patikis, A, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Zhou, P, Thorpe, J.H. | Deposit date: | 2007-03-22 | Release date: | 2007-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2VA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
|
|
1B0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b0f by Molmil](/molmil-images/mine/1b0f) | CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146 | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (ELASTASE) | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | Deposit date: | 1998-11-09 | Release date: | 1998-11-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones. J.Med.Chem., 41, 1998
|
|
2N4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n4u by Molmil](/molmil-images/mine/2n4u) | |
1B8T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b8t by Molmil](/molmil-images/mine/1b8t) | SOLUTION STRUCTURE OF THE CHICKEN CRP1 | Descriptor: | PROTEIN (CRP1), ZINC ION | Authors: | Yao, X, Perez-Alvarado, G.C, Louis, H.A, Pomies, P, Hatt, C, Summers, M.F, Beckerle, M.C. | Deposit date: | 1999-02-02 | Release date: | 1999-05-06 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of the chicken cysteine-rich protein, CRP1, a double-LIM protein implicated in muscle differentiation. Biochemistry, 38, 1999
|
|
2N4R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n4r by Molmil](/molmil-images/mine/2n4r) | |
1BGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bgn by Molmil](/molmil-images/mine/1bgn) | P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 269 REPLACED BY THR (R269T), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1998-05-29 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants. J.Biol.Chem., 273, 1998
|
|
1ATH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ath by Molmil](/molmil-images/mine/1ath) | |
1LQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1lqd by Molmil](/molmil-images/mine/1lqd) | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 45. | Descriptor: | 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE, Blood coagulation factor Xa, CALCIUM ION | Authors: | Schreuder, H.A, Loenze, P, Brachvogel, V, Liesum, A. | Deposit date: | 2002-05-10 | Release date: | 2003-05-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa J.Med.Chem., 45, 2002
|
|
2N3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n3m by Molmil](/molmil-images/mine/2n3m) | |
2N4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n4t by Molmil](/molmil-images/mine/2n4t) | |
1AHO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1aho by Molmil](/molmil-images/mine/1aho) | THE AB INITIO STRUCTURE DETERMINATION AND REFINEMENT OF A SCORPION PROTEIN TOXIN | Descriptor: | TOXIN II | Authors: | Smith, G.D, Blessing, R.H, Ealick, S.E, Fontecilla-Camps, J.C, Hauptman, H.A, Housset, D, Langs, D.A, Miller, R. | Deposit date: | 1997-04-08 | Release date: | 1997-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Ab initio structure determination and refinement of a scorpion protein toxin. Acta Crystallogr.,Sect.D, 53, 1997
|
|
2UWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2uwo by Molmil](/molmil-images/mine/2uwo) | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | Descriptor: | (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE, COAGULATION FACTOR X | Authors: | Young, R.J, Brown, D, Burns-Kurtis, C.L, Chan, C, Convery, M.A, Hubbard, J.A, Kelly, H.A, Pateman, A.J, Patikis, A, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Zhou, P. | Deposit date: | 2007-03-22 | Release date: | 2007-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa. Bioorg.Med.Chem.Lett., 17, 2007
|
|
1CC4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1cc4 by Molmil](/molmil-images/mine/1cc4) | PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | Authors: | Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H. | Deposit date: | 1999-03-04 | Release date: | 1999-03-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability. Febs Lett., 443, 1999
|
|