1EVU
 
 | | HUMAN FACTOR XIII WITH CALCIUM BOUND IN THE ION SITE | | Descriptor: | CALCIUM ION, COAGULATION FACTOR XIII, S-1,2-PROPANEDIOL | | Authors: | Garzon, R.J, Pratt, K.P, Bishop, P.D, Le Trong, I, Stenkamp, R.E, Teller, D.C. | | Deposit date: | 2000-04-20 | | Release date: | 2000-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Tryptophan 279 is Essential for the Transglutaminase Activity of Coagulation Factor XIII: Functional and Structural Characterization
To Be Published
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1G1O
 | | CRYSTAL STRUCTURE OF THE HIGHLY AMYLOIDOGENIC TRANSTHYRETIN MUTANT TTR G53S/E54D/L55S | | Descriptor: | TRANSTHYRETIN | | Authors: | Eneqvist, T, Andersson, K, Olofsson, A, Lundgren, E, Sauer-Eriksson, A.E. | | Deposit date: | 2000-10-13 | | Release date: | 2001-10-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The beta-slip: a novel concept in transthyretin amyloidosis.
Mol.Cell, 6, 2000
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2GTM
 | | Mutated Mouse P38 MAP Kinase Domain in complex with Inhibitor PG-892579 | | Descriptor: | 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM, Mitogen-activated protein kinase 14 | | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Sabat, M. | | Deposit date: | 2006-04-28 | | Release date: | 2006-05-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-alpha production.
Bioorg.Med.Chem.Lett., 16, 2006
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2FL6
 | | crystal structure of KSP in complex with inhibitor 6 | | Descriptor: | (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2HOG
 | | crystal structure of Chek1 in complex with inhibitor 20 | | Descriptor: | (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Ikuta, M. | | Deposit date: | 2006-07-14 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6.
Bioorg.Med.Chem.Lett., 16, 2006
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2FL2
 | | crystal structure of KSP in complex with inhibitor 19 | | Descriptor: | (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2I78
 | | Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor | | Descriptor: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE, Dipeptidyl peptidase IV | | Authors: | Longenecker, K.L, Pei, Z, Li, X. | | Deposit date: | 2006-08-30 | | Release date: | 2007-10-09 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes
To be Published
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2G1Q
 | | crystal structure of KSP in complex with inhibitor 9h | | Descriptor: | (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-02-14 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2ISO
 | | Ternary complex of DNA Polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-difluoromethylene triphosphate | | Descriptor: | 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE, 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', ... | | Authors: | Sucato, C.A, Upton, T.G, Kashemirov, B.A, Martinek, V, Xiang, Y, Beard, W.A. | | Deposit date: | 2006-10-18 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modifying the beta,gamma Leaving-Group Bridging Oxygen Alters Nucleotide Incorporation Efficiency, Fidelity, and the Catalytic Mechanism of DNA Polymerase beta.
Biochemistry, 46, 2007
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2GHM
 | | Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-895449 | | Descriptor: | 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA, Mitogen-activated protein kinase 14 | | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Maier, J.A. | | Deposit date: | 2006-03-27 | | Release date: | 2006-05-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Development of N-2,4-pyrimidine-N-phenyl-N'-phenyl ureas as inhibitors of tumor necrosis factor alpha (TNF-alpha) synthesis. Part 1.
Bioorg.Med.Chem.Lett., 16, 2006
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2ISP
 | | Ternary complex of DNA Polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-methylene triphosphate | | Descriptor: | 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE, 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3', ... | | Authors: | Sucato, C.A, Upton, T.G, Kashemirov, B.A, Martinek, V, Xiang, Y, Beard, W.A. | | Deposit date: | 2006-10-18 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Modifying the beta,gamma Leaving-Group Bridging Oxygen Alters Nucleotide Incorporation Efficiency, Fidelity, and the Catalytic Mechanism of DNA Polymerase beta.
Biochemistry, 46, 2007
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2H5M
 | | NMR Solution Structure of a GCN5-like putative N-acetyltransferase from Staphylococcus aureus complexed with acetyl-CoA. Northeast Structural Genomics Consortium Target ZR31 | | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, GNAT family | | Authors: | Cort, J.R, Ramelot, T.A, Acton, T.B, Ma, L, Xiao, R.B, Montelione, G.T, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-05-26 | | Release date: | 2006-11-28 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of an acetyl-CoA binding protein from Staphylococcus aureus representing a novel subfamily of GCN5-related N-acetyltransferase-like proteins
J.Struct.Funct.Genom., 9, 2008
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2IEE
 | | Crystal Structure of YCKB_BACSU from Bacillus subtilis. Northeast Structural Genomics Consortium target SR574. | | Descriptor: | Probable ABC transporter extracellular-binding protein yckB | | Authors: | Kuzin, A.P, Su, M, Jayaraman, S, Chen, X.C, Jang, M, Cunningham, K, Ma, C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-09-18 | | Release date: | 2006-10-03 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of probable ABC transporter extracellular-binding protein yckB from Bacillus subtilis.
To be Published
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2IN2
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2HEP
 | | Solution NMR structure of the UPF0291 protein ynzC from Bacillus subtilis. Northeast Structural Genomics target SR384. | | Descriptor: | UPF0291 protein ynzC | | Authors: | Aramini, J.M, Swapna, G.V.T, Ho, C.K, Shetty, K, Cunningham, K, Ma, L.-C, Xiao, R, Liu, J, Baran, M, Acton, T.B, Rost, B, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-06-21 | | Release date: | 2006-08-15 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of the SOS response protein YnzC from Bacillus subtilis
Proteins, 72, 2008
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2GP9
 | | Crystal structure of the slow form of thrombin in a self-inhibited conformation | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Prothrombin | | Authors: | Pineda, A, Chen, Z, Mathews, F.S, Di Cera, E. | | Deposit date: | 2006-04-17 | | Release date: | 2006-09-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of thrombin in a self-inhibited conformation.
J.Biol.Chem., 281, 2006
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2GTN
 | | Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-951717 | | Descriptor: | 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE, Mitogen-activated protein kinase 14, SULFATE ION | | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Sabat, M. | | Deposit date: | 2006-04-28 | | Release date: | 2006-07-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-alpha production.
Bioorg.Med.Chem.Lett., 16, 2006
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2H7W
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2GHL
 | | Mutant Mus Musculus P38 Kinase Domain in Complex with Inhibitor PG-874743 | | Descriptor: | 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA, Mitogen-activated protein kinase 14 | | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Brugel, T.A. | | Deposit date: | 2006-03-27 | | Release date: | 2006-04-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Development of N-2,4-pyrimidine-N-phenyl-N'-phenyl ureas as inhibitors of tumor necrosis factor alpha (TNF-alpha) synthesis. Part 1.
Bioorg.Med.Chem.Lett., 16, 2006
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2FKY
 | | crystal structure of KSP in complex with inhibitor 13 | | Descriptor: | (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2JJP
 | | Structure of cytochrome P450 EryK in complex with inhibitor ketoconazole (KC) | | Descriptor: | 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE, CYTOCHROME P450 113A1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Savino, C, Sciara, G, Miele, A.E, Kendrew, S.G, Vallone, B. | | Deposit date: | 2008-04-15 | | Release date: | 2009-07-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Azole Drugs Trap Cytochrome P450 Eryk in Alternative Conformational States.
Biochemistry, 49, 2010
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2JT1
 | | Solution NMR structure of PefI (Plasmid-Encoded Fimbriae Regulatory) protein from Salmonella typhimurium. Northeast Structural Genomics target StR82 | | Descriptor: | PefI protein | | Authors: | Aramini, J.M, Rossi, P, Wang, H, Nwosu, C, Cunningham, K, Ma, L.-C, Xiao, R, Liu, J, Baran, M.C, Swapna, G.V.T, Acton, T.B, Rost, B, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-07-17 | | Release date: | 2007-10-09 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of the plasmid-encoded fimbriae regulatory protein PefI from Salmonella enterica serovar Typhimurium.
Proteins, 79, 2011
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2HCZ
 | | Crystal structure of EXPB1 (Zea m 1), a beta-expansin and group-1 pollen allergen from maize | | Descriptor: | Beta-expansin 1a, alpha-D-xylopyranose-(1-2)-[alpha-D-mannopyranose-(1-3)][alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-D-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yennawar, N.H, Cosgrove, D.J. | | Deposit date: | 2006-06-19 | | Release date: | 2006-08-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure and activities of EXPB1 (Zea m 1), a beta-expansin and group-1 pollen allergen from maize.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2JVD
 | | Solution NMR structure of the folded N-terminal fragment of UPF0291 protein ynzC from Bacillus subtilis. Northeast Structural Genomics target SR384-1-46 | | Descriptor: | UPF0291 protein ynzC | | Authors: | Aramini, J.M, Sharma, S, Huang, Y.J, Zhao, L, Owens, L.A, Stokes, K, Jiang, M, Xiao, R, Baran, M.C, Swapna, G.V.T, Acton, T.B, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-18 | | Release date: | 2007-10-02 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of the SOS response protein YnzC from Bacillus subtilis.
Proteins, 72, 2008
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2HK5
 | | Hck Kinase in Complex with Lck targetted Inhibitor PG-1009247 | | Descriptor: | 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL, Tyrosine-protein kinase HCK | | Authors: | Walter, R.L, Mekel, M.J, Evdokimov, A.G, Pokross, M.E, Sabat, M.P. | | Deposit date: | 2006-07-03 | | Release date: | 2006-09-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck).
Bioorg.Med.Chem.Lett., 16, 2006
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