2HK9
 
 | | Crystal structure of shikimate dehydrogenase from aquifex aeolicus in complex with shikimate and NADP+ at 2.2 angstrom resolution | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Gan, J.H, Prabakaran, P, Gu, Y.J, Andrykovitch, M, Li, Y, Liu, H.H, Yan, H, Ji, X. | | Deposit date: | 2006-07-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and biochemical analyses of shikimate dehydrogenase AroE from Aquifex aeolicus: implications for the catalytic mechanism.
Biochemistry, 46, 2007
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2HK7
 | | Crystal structure of shikimate dehydrogenase from aquifex aeolicus in complex with mercury at 2.5 angstrom resolution | | Descriptor: | MERCURY (II) ION, Shikimate dehydrogenase | | Authors: | Gan, J.H, Prabakaran, P, Gu, Y.J, Andrykovitch, M, Li, Y, Liu, H.H, Yan, H, Ji, X. | | Deposit date: | 2006-07-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and biochemical analyses of shikimate dehydrogenase AroE from Aquifex aeolicus: implications for the catalytic mechanism.
Biochemistry, 46, 2007
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2HK8
 | | Crystal structure of shikimate dehydrogenase from aquifex aeolicus at 2.35 angstrom resolution | | Descriptor: | Shikimate dehydrogenase | | Authors: | Gan, J.H, Prabakaran, P, Gu, Y.J, Andrykovitch, M, Li, Y, Liu, H.H, Yan, H, Ji, X. | | Deposit date: | 2006-07-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and biochemical analyses of shikimate dehydrogenase AroE from Aquifex aeolicus: implications for the catalytic mechanism.
Biochemistry, 46, 2007
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5QBV
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide | | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-08-04 | | Release date: | 2017-12-20 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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5QBY
 | | Crystal structure of human Cathepsin-S with bound ligand | | Descriptor: | Cathepsin S, N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide | | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-08-04 | | Release date: | 2017-12-20 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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6PJV
 | | Structure of Human Sonic Hedgehog in complex with Zinc and Magnesium | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Bonn-Breach, R.B, Jenkins, J.L, Wedekind, J.E. | | Deposit date: | 2019-06-28 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structure of Sonic Hedgehog protein in complex with zinc(II) and magnesium(II) reveals ion-coordination plasticity relevant to peptide drug design.
Acta Crystallogr D Struct Biol, 75, 2019
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2RFS
 | | X-ray structure of SU11274 bound to c-Met | | Descriptor: | Hepatocyte growth factor receptor, N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide | | Authors: | Bellon, S.F, Kaplan-Lefko, P, Yang, Y, Zhang, Y, Moriguchi, J, Dussault, I. | | Deposit date: | 2007-10-01 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | c-Met inhibitors with novel binding mode show activity against several hereditary papillary renal cell carcinoma-related mutations.
J.Biol.Chem., 283, 2008
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2RFN
 | | x-ray structure of c-Met with inhibitor. | | Descriptor: | 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one, Hepatocyte growth factor receptor | | Authors: | Bellon, S.F, Kaplan-Lefko, P, Yang, Y, Zhang, Y, Moriguchi, J, Dussault, I. | | Deposit date: | 2007-10-01 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | c-Met inhibitors with novel binding mode show activity against several hereditary papillary renal cell carcinoma-related mutations.
J.Biol.Chem., 283, 2008
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1Q2P
 | | SHV-1 class A beta-lactamase complexed with penem WAY185229 | | Descriptor: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1 | | Authors: | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | | Deposit date: | 2003-07-25 | | Release date: | 2004-09-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
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1Q2Q
 | | Enterobacter cloacae GC1 class C beta-lactamase complexed with penem WAY185229 | | Descriptor: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, GLYCEROL, class C beta-lactamase | | Authors: | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | | Deposit date: | 2003-07-25 | | Release date: | 2004-09-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
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7TB6
 | | Structure of S. maltophilia CapW | | Descriptor: | S. maltophilia CapW, SULFATE ION | | Authors: | Blankenchip, C.L, Nguyen, J.V, Lau, R.K, Ye, Q, Corbett, K.D. | | Deposit date: | 2021-12-21 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Control of bacterial immune signaling by a WYL domain transcription factor.
Nucleic Acids Res., 50, 2022
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7TB5
 | | Structure of P. aeruginosa PA17 CapW | | Descriptor: | SULFATE ION, WYL domain-containing protein | | Authors: | Blankenchip, C.L, Nguyen, J.V, Lau, R.K, Ye, Q, Corbett, K.D. | | Deposit date: | 2021-12-21 | | Release date: | 2022-01-19 | | Last modified: | 2022-06-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Control of bacterial immune signaling by a WYL domain transcription factor.
Nucleic Acids Res., 50, 2022
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7PUP
 | | INOSITOL 1,3,4-TRISPHOSPHATE 5/6-KINASE 4 from Arabidopsis thaliana (AtITPK4) in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol 1,3,4-trisphosphate 5/6-kinase 4 | | Authors: | Whitfield, H, He, S, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2021-09-30 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Diversification in the inositol tris/tetrakisphosphate kinase (ITPK) family: crystal structure and enzymology of the outlier AtITPK4.
Biochem.J., 480, 2023
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3DA6
 | | Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine | | Descriptor: | Mitogen-activated protein kinase 10, N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine | | Authors: | Cee, V.J, Cheng, A.C, Romero, K, Bellon, S, Mohr, C, Whittington, D.A, Bready, J, Caenepeel, S, Coxon, A, Deak, H.L, Hodous, B.L, Kim, J.L, Lin, J, Nguyen, H, Olivieri, P.R, Patel, V.F, Wang, L, Hughes, P, Geuns-Meyer, S. | | Deposit date: | 2008-05-28 | | Release date: | 2009-01-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3EFW
 | | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | | Deposit date: | 2008-09-10 | | Release date: | 2008-12-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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7BPU
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7CN2
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2OFU
 | | x-ray crystal structure of 2-aminopyrimidine carbamate 43 bound to Lck | | Descriptor: | 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2007-01-04 | | Release date: | 2007-02-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel 2-Aminopyrimidine Carbamates as Potent and Orally Active Inhibitors of Lck: Synthesis, SAR, and in Vivo Antiinflammatory Activity
J.Med.Chem., 49, 2006
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3BYM
 | | X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck | | Descriptor: | N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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3BYO
 | | X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | | Descriptor: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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6J1O
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6J46
 | | LepI-SAH complex structure | | Descriptor: | O-methyltransferase lepI, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Qiu, S, Wei, C. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.621 Å) | | Cite: | Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
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6J24
 | | Crystal structure of a SAM-dependent methyltransferase LepI in complex with its substrate | | Descriptor: | (3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione, O-methyltransferase, S-ADENOSYLMETHIONINE | | Authors: | Qiu, S, Wei, C. | | Deposit date: | 2018-12-30 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
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1JNK
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4N4R
 | | Structure basis of lipopolysaccharide biogenesis | | Descriptor: | CACODYLATE ION, LPS-assembly lipoprotein LptE, LPS-assembly protein LptD, ... | | Authors: | Dong, H, Xiang, Q, Wang, Z, Paterson, N.G, He, C, Zhang, Y, Wang, W, Dong, C. | | Deposit date: | 2013-10-08 | | Release date: | 2014-06-25 | | Last modified: | 2014-07-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for outer membrane lipopolysaccharide insertion.
Nature, 511, 2014
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