5CAN
 
 | | EGFR kinase domain mutant "TMLR" with compound 27 | | Descriptor: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAV
 | | EGFR kinase domain with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-30 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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1A6B
 | | NMR STRUCTURE OF THE COMPLEX BETWEEN THE ZINC FINGER PROTEIN NCP10 OF MOLONEY MURINE LEUKEMIA VIRUS AND A SEQUENCE OF THE PSI-PACKAGING DOMAIN OF HIV-1, 20 STRUCTURES | | Descriptor: | DNA (5'-D(*AP*CP*GP*CP*C)-3'), ZINC FINGER PROTEIN NCP10, ZINC ION | | Authors: | Schueler, W, Dong, C.-Z, Wecker, K, Roques, B.P. | | Deposit date: | 1998-02-23 | | Release date: | 1999-08-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the complex between the zinc finger protein NCp10 of Moloney murine leukemia virus and the single-stranded pentanucleotide d(ACGCC): comparison with HIV-NCp7 complexes.
Biochemistry, 38, 1999
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5CAU
 | | EGFR kinase domain mutant "TMLR" with compound 41b | | Descriptor: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5XYR
 | | Crystal structure of a serine protease from Streptococcus species | | Descriptor: | CALCIUM ION, CHLORIDE ION, Chemokine protease C, ... | | Authors: | Jobichen, C, Sivaraman, J. | | Deposit date: | 2017-07-10 | | Release date: | 2018-08-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of ScpC, a virulence protease fromStreptococcus pyogenes, reveals the functional domains and maturation mechanism.
Biochem. J., 475, 2018
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5CAQ
 | | EGFR kinase domain mutant "TMLR" with compound 33 | | Descriptor: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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2A4G
 | | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | | Descriptor: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ... | | Authors: | Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K. | | Deposit date: | 2005-06-28 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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5CAS
 | | EGFR kinase domain mutant "TMLR" with compound 41a | | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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4CCX
 | | ALTERING SUBSTRATE SPECIFICITY AT THE HEME EDGE OF CYTOCHROME C PEROXIDASE | | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wilcox, S.K, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1995-03-17 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Altering substrate specificity at the heme edge of cytochrome c peroxidase.
Biochemistry, 35, 1996
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5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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1V9A
 | | Crystal structure of Uroporphyrin-III C-methyl transferase from Thermus thermophilus complexed with S-adenyl homocysteine | | Descriptor: | CITRATE ANION, S-ADENOSYL-L-HOMOCYSTEINE, Uroporphyrin-III C-methyltransferase | | Authors: | Rehse, P.H, Kitao, T, Tahirov, T.H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-01-23 | | Release date: | 2005-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a closed-form uroporphyrinogen-III C-methyltransferase from Thermus thermophilus.
Acta Crystallogr.,Sect.D, 61, 2005
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1BY6
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1VA0
 | | Crystal Structure of the Native Form of Uroporphyrin III C-methyl transferase from Thermus thermophilus | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Uroporphyrin-III C-methyltransferase | | Authors: | Rehse, P.H, Kitao, T, Tahirov, T.H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-02-05 | | Release date: | 2005-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure of a closed-form uroporphyrinogen-III C-methyltransferase from Thermus thermophilus.
Acta Crystallogr.,Sect.D, 61, 2005
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5GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, GLUTATHIONYLSPERMIDINE COMPLEX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE, GLUTATHIONYLSPERMIDINE DISULFIDE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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5OCY
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1MXJ
 | | NMR solution structure of benz[a]anthracene-dG in ras codon 12,2; GGCAGXTGGTG | | Descriptor: | 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, 5'-D(*CP*AP*CP*CP*AP*CP*CP*TP*GP*CP*C)-3', 5'-D(*GP*GP*CP*AP*GP*GP*TP*GP*GP*TP*G)-3' | | Authors: | Kim, H.-Y.H, Wilkinson, A.S, Harris, C.M, Harris, T.M, Stone, M.P. | | Deposit date: | 2002-10-02 | | Release date: | 2003-03-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Minor Groove Orientation for the (1S,2R,3S,4R)-N2-[1-(1,2,3,4-tetrahydro-2,3,4-trihydroxy-benz[a]anthracenyl)]-2'-deoxyguanosyl Adduct in the N-ras Codon 12 sequence
Biochemistry, 42, 2003
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7RKI
 | | Griffithsin-S10Y/S42Y/S88Y | | Descriptor: | Griffithsin, alpha-D-mannopyranose | | Authors: | Sun, J.D, Zhao, G.X. | | Deposit date: | 2021-07-22 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | C 3 -Symmetric Aromatic Core of Griffithsin Is Essential for Potent Anti-HIV Activity.
Acs Chem.Biol., 17, 2022
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3L8B
 | | Crystal structure of a replicative DNA polymerase bound to the oxidized guanine lesion guanidinohydantoin | | Descriptor: | DNA (5'-D(*AP*C*TP*(G35)P*TP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*A)-3'), DNA polymerase, ... | | Authors: | Aller, P, Ye, Y, Wallace, S.S, Burrows, C.J, Doublie, S. | | Deposit date: | 2009-12-30 | | Release date: | 2010-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of a replicative DNA polymerase bound to the oxidized guanine lesion guanidinohydantoin.
Biochemistry, 49, 2010
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1N38
 | | reovirus polymerase lambda3 elongation complex with one phosphodiester bond formed | | Descriptor: | 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE, 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE, 5'-R(*AP*UP*UP*AP*GP*C)-3', ... | | Authors: | Tao, Y, Farsetta, D.L, Nibert, M.L, Harrison, S.C. | | Deposit date: | 2002-10-25 | | Release date: | 2002-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | RNA Synthesis in a Cage--Structural Studies of Reovirus Polymerase [lambda] 3
Cell(Cambridge,Mass.), 111, 2002
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1WAV
 | | CRYSTAL STRUCTURE OF FORM B MONOCLINIC CRYSTAL OF INSULIN | | Descriptor: | INSULIN, PHENOL, ZINC ION | | Authors: | Liang, D.-C, Ding, J.-H, Chang, W.-R, Wan, Z.-L. | | Deposit date: | 1996-02-28 | | Release date: | 1997-02-28 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular replacement study on form-B monoclinic crystal of insulin.
Sci.China, Ser.C: Life Sci., 39, 1996
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5OIK
 | | Structure of an RNA polymerase II-DSIF transcription elongation complex | | Descriptor: | DNA (43-MER), DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, ... | | Authors: | Bernecky, C, Plitzko, J.M, Cramer, P. | | Deposit date: | 2017-07-18 | | Release date: | 2017-09-13 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure of a transcribing RNA polymerase II-DSIF complex reveals a multidentate DNA-RNA clamp.
Nat. Struct. Mol. Biol., 24, 2017
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7K2F
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAEETGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GAEETGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2I
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAPETGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GAPETGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7VZE
 | | Crystal structure of PTPN4 PDZ bound to the PBM of HPV16 E6 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 4, the PDZ-binding motif of HPV16 E6 | | Authors: | Lee, H.S, Yun, H.-Y, Ku, B. | | Deposit date: | 2021-11-16 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.882 Å) | | Cite: | Structural and biochemical analysis of the PTPN4 PDZ domain bound to the C-terminal tail of the human papillomavirus E6 oncoprotein.
J.Microbiol, 60, 2022
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7JN7
 | | Human DPP9-CARD8 complex | | Descriptor: | Caspase recruitment domain-containing protein 8, Dipeptidyl peptidase 9, [(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid | | Authors: | Sharif, H, Hollingsworth, L.R. | | Deposit date: | 2020-08-04 | | Release date: | 2021-05-19 | | Last modified: | 2021-07-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Dipeptidyl peptidase 9 sets a threshold for CARD8 inflammasome formation by sequestering its active C-terminal fragment.
Immunity, 54, 2021
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