1ABN
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![BU of 1abn by Molmil](/molmil-images/mine/1abn) | |
2C0I
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![BU of 2c0i by Molmil](/molmil-images/mine/2c0i) | Src family kinase Hck with bound inhibitor A-420983 | Descriptor: | CALCIUM ION, N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | Deposit date: | 2005-09-03 | Release date: | 2006-09-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection. Bioorg.Med.Chem.Lett., 16, 2006
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2C0O
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![BU of 2c0o by Molmil](/molmil-images/mine/2c0o) | Src family kinase Hck with bound inhibitor A-770041 | Descriptor: | CALCIUM ION, N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | Deposit date: | 2005-09-06 | Release date: | 2006-09-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection. Bioorg.Med.Chem.Lett., 16, 2006
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2C0T
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![BU of 2c0t by Molmil](/molmil-images/mine/2c0t) | Src family kinase Hck with bound inhibitor A-641359 | Descriptor: | CALCIUM ION, N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | Deposit date: | 2005-09-07 | Release date: | 2006-09-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection. Bioorg.Med.Chem.Lett., 16, 2006
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1AV1
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![BU of 1av1 by Molmil](/molmil-images/mine/1av1) | |
1FSG
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![BU of 1fsg by Molmil](/molmil-images/mine/1fsg) | TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE COMPLEXED WITH 9-DEAZAGUANINE, ALPHA-D-5-PHOSPHORIBOSYL-1-PYROPHOSPHATE (PRPP) AND TWO MG2+ IONS | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 9-DEAZAGUANINE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, ... | Authors: | Heroux, A, White, E.L, Ross, L.J, Kuzin, A.P, Borhani, D.W. | Deposit date: | 2000-09-08 | Release date: | 2000-12-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Substrate deformation in a hypoxanthine-guanine phosphoribosyltransferase ternary complex: the structural basis for catalysis. Structure Fold.Des., 8, 2000
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1RLU
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![BU of 1rlu by Molmil](/molmil-images/mine/1rlu) | Mycobacterium tuberculosis FtsZ in complex with GTP-gamma-S | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Cell division protein ftsZ, GLYCEROL | Authors: | Leung, A.K.W, White, E.L, Ross, L.J, Reynolds, R.C, DeVito, J.A, Borhani, D.W. | Deposit date: | 2003-11-26 | Release date: | 2004-08-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure of Mycobacterium tuberculosis FtsZ reveals unexpected, G protein-like conformational switches. J.Mol.Biol., 342, 2004
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3NEW
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![BU of 3new by Molmil](/molmil-images/mine/3new) | p38-alpha complexed with Compound 10 | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | Deposit date: | 2010-06-09 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Acs Chem.Biol., 6, 2011
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3KC3
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![BU of 3kc3 by Molmil](/molmil-images/mine/3kc3) | MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine | Descriptor: | MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | Authors: | Argiriadi, M.A, Talanian, R.V, Borhani, D.W. | Deposit date: | 2009-10-20 | Release date: | 2010-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode. Bioorg.Med.Chem.Lett., 20, 2010
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3KA0
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![BU of 3ka0 by Molmil](/molmil-images/mine/3ka0) | |
1RQ7
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![BU of 1rq7 by Molmil](/molmil-images/mine/1rq7) | MYCOBACTERIUM TUBERCULOSIS FTSZ IN COMPLEX WITH GDP | Descriptor: | Cell division protein ftsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Leung, A.K.W, White, E.L, Ross, L.J, Reynolds, R.C, DeVito, J.A, Borhani, D.W. | Deposit date: | 2003-12-04 | Release date: | 2004-08-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Mycobacterium tuberculosis FtsZ reveals unexpected, G protein-like conformational switches. J.Mol.Biol., 342, 2004
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1RQ2
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![BU of 1rq2 by Molmil](/molmil-images/mine/1rq2) | MYCOBACTERIUM TUBERCULOSIS FTSZ IN COMPLEX WITH CITRATE | Descriptor: | CITRIC ACID, Cell division protein ftsZ | Authors: | Leung, A.K.W, White, E.L, Ross, L.J, Reynolds, R.C, DeVito, J.A, Borhani, D.W. | Deposit date: | 2003-12-04 | Release date: | 2004-08-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure of Mycobacterium tuberculosis FtsZ reveals unexpected, G protein-like conformational switches. J.Mol.Biol., 342, 2004
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4E1Z
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![BU of 4e1z by Molmil](/molmil-images/mine/4e1z) | |
4E20
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![BU of 4e20 by Molmil](/molmil-images/mine/4e20) | |
1KMS
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![BU of 1kms by Molmil](/molmil-images/mine/1kms) | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE | Descriptor: | 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | Deposit date: | 2001-12-17 | Release date: | 2002-07-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution. J.Mol.Biol., 320, 2002
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1KMV
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![BU of 1kmv by Molmil](/molmil-images/mine/1kmv) | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | Descriptor: | (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, DIMETHYL SULFOXIDE, ... | Authors: | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | Deposit date: | 2001-12-17 | Release date: | 2002-07-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution. J.Mol.Biol., 320, 2002
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1CX8
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![BU of 1cx8 by Molmil](/molmil-images/mine/1cx8) | CRYSTAL STRUCTURE OF THE ECTODOMAIN OF HUMAN TRANSFERRIN RECEPTOR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SAMARIUM (III) ION, TRANSFERRIN RECEPTOR PROTEIN | Authors: | Lawrence, C.M, Ray, S, Babyonyshev, M, Galluser, R, Borhani, D, Harrison, S.C. | Deposit date: | 1999-08-28 | Release date: | 1999-09-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of the ectodomain of human transferrin receptor. Science, 286, 1999
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1QK5
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![BU of 1qk5 by Molmil](/molmil-images/mine/1qk5) | TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH XMP, PYROPHOSPHATE AND TWO MG2+ IONS | Descriptor: | HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Heroux, A, White, E.L, Ross, L.J, Davis, R.L, Borhani, D.W. | Deposit date: | 1999-07-09 | Release date: | 1999-10-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of Toxoplasma Gondii Hypoxanthine-Guanine Phosphoribosyltransferase with Xmp, Pyrophosphate and Two Mg2+ Ions Bound: Insights Into the Catalytic Mechanism Biochemistry, 38, 1999
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1QK4
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![BU of 1qk4 by Molmil](/molmil-images/mine/1qk4) | TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IMP COMPLEX | Descriptor: | HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, INOSINIC ACID | Authors: | Heroux, A, White, E.L, Ross, L.J, Borhani, D.W. | Deposit date: | 1999-07-09 | Release date: | 1999-10-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of the Toxoplasma Gondii Hypoxanthine-Guanine Phosphoribosyltransferase Gmp and -Imp Complexes: Comparison of Purine Binding Interactions with the Xmp Complex Biochemistry, 38, 1999
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1QK3
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![BU of 1qk3 by Molmil](/molmil-images/mine/1qk3) | TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE | Authors: | Heroux, A, White, E.L, Ross, L.J, Borhani, D.W. | Deposit date: | 1999-07-09 | Release date: | 1999-10-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structures of the Toxoplasma Gondii Hypoxanthine-Guanine Phosphoribosyltransferase Gmp and -Imp Complexes: Comparison of Purine Binding Interactions with the Xmp Complex Biochemistry, 38, 1999
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2W3B
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![BU of 2w3b by Molmil](/molmil-images/mine/2w3b) | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686) | Descriptor: | 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE, DIHYDROFOLATE REDUCTASE, FOLIC ACID, ... | Authors: | Leung, A.K.W, Reynolds, R.C, Borhani, D.W. | Deposit date: | 2008-11-11 | Release date: | 2009-11-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Structural Basis for Selective Inhibition of Mycobacterium Avium Dihydrofolate Reductase by a Lipophilic Antifolate To be Published
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2W3W
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![BU of 2w3w by Molmil](/molmil-images/mine/2w3w) | MYCOBACTERIUM AVIUM DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR M. AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686) | Descriptor: | 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Leung, A.K.W, Reynolds, R.C, Borhani, D.W. | Deposit date: | 2008-11-16 | Release date: | 2009-11-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Basis for Selective Inhibition of Mycobacterium Avium Dihydrofolate Reductase by a Lipophilic Antifolate To be Published
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2C2T
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![BU of 2c2t by Molmil](/molmil-images/mine/2c2t) | Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate | Descriptor: | (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ... | Authors: | leung, A.K.W, reynolds, R.C, riordan, J.M, borhani, D.W. | Deposit date: | 2005-09-30 | Release date: | 2007-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel Boron-Containing, Nonclassical Antifolates: Synthesis and Preliminary Biological and Structural Evaluation. J.Med.Chem., 50, 2007
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2C2S
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![BU of 2c2s by Molmil](/molmil-images/mine/2c2s) | Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate | Descriptor: | 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE, DIHYDROFOLATE REDUCTASE, GLYCEROL, ... | Authors: | Leung, A.K.W, Reynolds, R.C, Riordan, J.M, Borhani, D.W. | Deposit date: | 2005-09-29 | Release date: | 2007-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Novel Boron-Containing, Nonclassical Antifolates: Synthesis and Preliminary Biological and Structural Evaluation. J.Med.Chem., 50, 2007
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2W3M
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![BU of 2w3m by Molmil](/molmil-images/mine/2w3m) | |