2W6Q
| Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment | Descriptor: | 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | Authors: | Mochalkin, I, Miller, J.R. | Deposit date: | 2008-12-18 | Release date: | 2009-05-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
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2W71
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2V0I
| Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | Deposit date: | 2007-05-14 | Release date: | 2008-01-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu). Protein Sci., 16, 2007
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2V59
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2V0J
| Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | Descriptor: | 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE, BIFUNCTIONAL PROTEIN GLMU, MAGNESIUM ION, ... | Authors: | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | Deposit date: | 2007-05-14 | Release date: | 2008-01-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu). Protein Sci., 16, 2007
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2V58
| CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | Descriptor: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | Authors: | Mochalkin, I, Miller, J.R. | Deposit date: | 2008-10-02 | Release date: | 2009-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.USA, 106, 2009
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2VD4
| Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site | Descriptor: | 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide, BIFUNCTIONAL PROTEIN GLMU, MAGNESIUM ION, ... | Authors: | Mochalkin, I, Lightle, S, McDowell, L. | Deposit date: | 2007-09-28 | Release date: | 2008-01-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of a Small-Molecule Inhibitor Complexed with Glmu from Haemophilus Influenzae Reveals an Allosteric Binding Site. Protein Sci., 17, 2008
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2V0H
| Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | Deposit date: | 2007-05-14 | Release date: | 2008-01-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu). Protein Sci., 16, 2007
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2V5A
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2V0K
| Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, SULFATE ION, TETRAETHYLENE GLYCOL, ... | Authors: | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | Deposit date: | 2007-05-14 | Release date: | 2008-01-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu). Protein Sci., 16, 2007
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2W6P
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2W0W
| Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2 | Descriptor: | GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE, TETRAETHYLENE GLYCOL | Authors: | Mochalkin, I, Melnick, M. | Deposit date: | 2008-10-10 | Release date: | 2009-11-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae To be Published
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2W6M
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2VES
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5HPG
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1EI3
| CRYSTAL STRUCTURE OF NATIVE CHICKEN FIBRINOGEN | Descriptor: | FIBRINOGEN | Authors: | Yang, Z, Mochalkin, I, Veerapandian, L, Riley, M, Doolittle, R.F. | Deposit date: | 2000-02-23 | Release date: | 2000-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (5.5 Å) | Cite: | Crystal structure of native chicken fibrinogen at 5.5-A resolution. Proc.Natl.Acad.Sci.USA, 97, 2000
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1I5K
| STRUCTURE AND BINDING DETERMINANTS OF THE RECOMBINANT KRINGLE-2 DOMAIN OF HUMAN PLASMINOGEN TO AN INTERNAL PEPTIDE FROM A GROUP A STREPTOCOCCAL SURFACE PROTEIN | Descriptor: | M PROTEIN, PLASMINOGEN | Authors: | Rios-Steiner, J.L, Schenone, M, Mochalkin, I, Tulinsky, A, Castellino, F.J. | Deposit date: | 2001-02-27 | Release date: | 2001-08-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and binding determinants of the recombinant kringle-2 domain of human plasminogen to an internal peptide from a group A Streptococcal surface protein. J.Mol.Biol., 308, 2001
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1C4V
| SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | Descriptor: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-09-25 | Release date: | 2000-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4U
| SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | Descriptor: | 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, PROTEIN (HIRUGEN), SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-09-25 | Release date: | 2000-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4Y
| SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS | Descriptor: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE, HIRUGEN, THROMBIN:LONG CHAIN, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-10-05 | Release date: | 2000-10-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1D9I
| STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | Descriptor: | (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R, Tulinsky, A. | Deposit date: | 1999-10-27 | Release date: | 2000-10-30 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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2I4Q
| Human renin/PF02342674 complex | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | Deposit date: | 2006-08-22 | Release date: | 2006-10-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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2W3K
| Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | Deposit date: | 2008-11-12 | Release date: | 2009-04-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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2W3I
| Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | Deposit date: | 2008-11-12 | Release date: | 2009-04-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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