4EWH
| Co-crystal structure of ACK1 with inhibitor | Descriptor: | 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Activated CDC42 kinase 1 | Authors: | Liu, J, Walker, N, Wang, Z. | Deposit date: | 2012-04-27 | Release date: | 2012-09-19 | Last modified: | 2012-10-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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1OVL
| Crystal Structure of Nurr1 LBD | Descriptor: | BROMIDE ION, IODIDE ION, Orphan nuclear receptor NURR1 (MSE 414, ... | Authors: | Wang, Z, Liu, J, Walker, N. | Deposit date: | 2003-03-26 | Release date: | 2003-06-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Function of Nurr1 identifies a Class of Ligand-Independent Nuclear Receptors Nature, 423, 2003
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5C01
| Crystal Structure of kinase | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2, ... | Authors: | Min, X, Wang, Z, Walker, N. | Deposit date: | 2015-06-12 | Release date: | 2015-09-16 | Last modified: | 2015-11-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J.Biol.Chem., 290, 2015
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5C03
| Crystal Structure of kinase | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Min, X, Wang, Z, Walker, N. | Deposit date: | 2015-06-12 | Release date: | 2015-09-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J.Biol.Chem., 290, 2015
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4TTH
| Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | Descriptor: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | Authors: | Piper, D.E, Walker, N, Wang, Z. | Deposit date: | 2014-06-20 | Release date: | 2014-08-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3. J.Med.Chem., 57, 2014
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2Y6T
| Molecular Recognition of Chymotrypsin by the Serine Protease Inhibitor Ecotin from Yersinia pestis | Descriptor: | CHYMOTRYPSINOGEN A, ECOTIN, SULFATE ION | Authors: | Clark, E.A, Walker, N, Ford, D.C, Cooper, I.A, Oyston, P.C.F, Acharya, K.R. | Deposit date: | 2011-01-26 | Release date: | 2011-04-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Molecular Recognition of Chymotrypsin by the Serine Protease Inhibitor Ecotin from Yersinia Pestis. J.Biol.Chem., 286, 2011
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1Z8G
| Crystal structure of the extracellular region of the transmembrane serine protease hepsin with covalently bound preferred substrate. | Descriptor: | ACE-LYS-GLN-LEU-ARG-Chloromethylketone, Serine protease hepsin | Authors: | Herter, S, Piper, D.E, Aaron, W, Gabriele, T, Cutler, G, Cao, P, Bhatt, A.S, Choe, Y, Craik, C.S, Walker, N, Meininger, D, Hoey, T, Austin, R.J. | Deposit date: | 2005-03-30 | Release date: | 2005-05-03 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Hepatocyte growth factor is a preferred in vitro substrate for human hepsin, a membrane-anchored serine protease implicated in prostate and ovarian cancers Biochem.J., 390, 2005
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4L02
| Crystal Structure of SphK1 with inhibitor | Descriptor: | (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol, Sphingosine kinase 1 | Authors: | Min, X, Walker, N, Wang, Z. | Deposit date: | 2013-05-30 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure guided design of a series of sphingosine kinase (SphK) inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4PSQ
| Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with a non-retinoid ligand | Descriptor: | (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | Authors: | Wang, Z, Johnstone, S, Walker, N. | Deposit date: | 2014-03-07 | Release date: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4. Bioorg.Med.Chem.Lett., 24, 2014
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4DUM
| Co-crystal structure of eIF4E with inhibitor | Descriptor: | (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid, 1,2-ETHANEDIOL, Eukaryotic translation initiation factor 4E | Authors: | Min, X, Johnstone, S, Walker, N, Wang, Z. | Deposit date: | 2012-02-22 | Release date: | 2012-04-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-Guided Design, Synthesis, and Evaluation of Guanine-Derived Inhibitors of the eIF4E mRNA-Cap Interaction. J.Med.Chem., 55, 2012
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4DT6
| Co-crystal structure of eIF4E with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate), Eukaryotic translation initiation factor 4E, ... | Authors: | Min, X, Johnstone, S, Walker, N, Wang, Z. | Deposit date: | 2012-02-20 | Release date: | 2012-04-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Design, Synthesis, and Evaluation of Guanine-Derived Inhibitors of the eIF4E mRNA-Cap Interaction. J.Med.Chem., 55, 2012
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3CZR
| Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Arylsulfonylpiperazine Inhibitor | Descriptor: | (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2008-04-29 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery and Initial SAR of Arylsulfonylpiperazine Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Bioorg.Med.Chem.Lett., 18, 2008
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4DN5
| Crystal Structure of NF-kB-inducing Kinase (NIK) | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Min, X, Liu, J, Sudom, A, Walker, N.P, Wang, Z. | Deposit date: | 2012-02-08 | Release date: | 2012-06-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of Nuclear Factor Kappa B-inducing kinase domain reveals a constitutively active conformation J.Biol.Chem., 287, 2012
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4FFW
| Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin | Descriptor: | (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE, Dipeptidyl peptidase 4, Fab heavy chain, ... | Authors: | Wang, Z, Sudom, A, Walker, N.P, Min, X. | Deposit date: | 2012-06-01 | Release date: | 2012-12-12 | Last modified: | 2021-05-19 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition To be published
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4FFV
| Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with 11A19 Fab | Descriptor: | 11A19 Fab heavy chain, 11A19 Fab light chain, Dipeptidyl peptidase 4 | Authors: | Wang, Z, Sudom, A, Walker, N.P, Min, X. | Deposit date: | 2012-06-01 | Release date: | 2012-12-12 | Last modified: | 2021-05-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition To be published
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5BV7
| Crystal structure of human LCAT (L4F, N5D) in complex with Fab of an agonistic antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 27C3 heavy chain, 27C3 light chain, ... | Authors: | Piper, D.E, Romanow, W.G, Thibault, S.T, Walker, N.P.C. | Deposit date: | 2015-06-04 | Release date: | 2015-12-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Agonistic Human Antibodies Binding to Lecithin-Cholesterol Acyltransferase Modulate High Density Lipoprotein Metabolism. J.Biol.Chem., 291, 2016
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3OQ1
| Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor | Descriptor: | 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2010-09-02 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The synthesis and SAR of novel diarylsulfone 11beta-HSD1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3PDJ
| Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2010-10-22 | Release date: | 2011-10-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis and Optimization of Novel 4,4-Disubstituted Cyclohexylbenzamide Derivatives as Potent 11beta-HSD1 Inhibitors Bioorg.Med.Chem.Lett., 21, 2011
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3VZD
| Crystal structure of Sphingosine Kinase 1 with inhibitor and ADP | Descriptor: | 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Min, X, Walker, N.P, Wang, Z. | Deposit date: | 2012-10-11 | Release date: | 2013-05-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular basis of sphingosine kinase 1 substrate recognition and catalysis. Structure, 21, 2013
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3VZB
| Crystal structure of Sphingosine Kinase 1 | Descriptor: | (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | Min, X, Walker, N.P, Wang, Z. | Deposit date: | 2012-10-10 | Release date: | 2013-05-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis of sphingosine kinase 1 substrate recognition and catalysis. Structure, 21, 2013
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3VZC
| Crystal structure of Sphingosine Kinase 1 with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol, Sphingosine kinase 1 | Authors: | Min, X, Walker, N.P, Wang, Z. | Deposit date: | 2012-10-11 | Release date: | 2013-05-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular basis of sphingosine kinase 1 substrate recognition and catalysis. Structure, 21, 2013
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1KHO
| Crystal Structure Analysis of Clostridium perfringens alpha-Toxin Isolated from Avian Strain SWCP | Descriptor: | ZINC ION, alpha-toxin | Authors: | Justin, N, Moss, D.S, Titball, R.W, Basak, A.K. | Deposit date: | 2001-11-30 | Release date: | 2002-06-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The first strain of Clostridium perfringens isolated from an avian source has an alpha-toxin with divergent structural and kinetic properties. Biochemistry, 41, 2002
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4O9S
| Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | Authors: | Wang, Z, Johnstone, S, Walker, N.P. | Deposit date: | 2014-01-02 | Release date: | 2014-07-02 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4. Bioorg.Med.Chem.Lett., 24, 2014
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3FMZ
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3D3E
| Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Liu, J, Walker, N.P. | Deposit date: | 2008-05-09 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Novel, Potent Benzamide Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Exhibiting Oral Activity in an Enzyme Inhibition ex Vivo Model J.Med.Chem., 51, 2008
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