4TTH
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![BU of 4tth by Molmil](/molmil-images/mine/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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4RMZ
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![BU of 4rmz by Molmil](/molmil-images/mine/4rmz) | Crystal Structure of IRAK-4 | Descriptor: | 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Johnstone, S, Sudom, A, Liu, J, Walker, N.P, Wang, Z. | Deposit date: | 2014-10-22 | Release date: | 2016-01-13 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper To be Published
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2AX1
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![BU of 2ax1 by Molmil](/molmil-images/mine/2ax1) | Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5ee) | Descriptor: | 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE, Genome polyprotein, SULFATE ION | Authors: | Powers, J.P, Piper, D.E, Li, Y, Mayorga, V, Anzola, J, Chen, J.M, Jaen, J.C, Lee, G, Liu, J, Peterson, M.G, Tonn, G.R, Ye, Q, Walker, N.P, Wang, Z. | Deposit date: | 2005-09-02 | Release date: | 2006-01-24 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase. J.Med.Chem., 49, 2006
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3EQP
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![BU of 3eqp by Molmil](/molmil-images/mine/3eqp) | Crystal Structure of Ack1 with compound T95 | Descriptor: | Activated CDC42 kinase 1, CHLORIDE ION, N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide | Authors: | Liu, J, Wang, Z, Walker, N.P.C. | Deposit date: | 2008-10-01 | Release date: | 2008-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3EQR
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![BU of 3eqr by Molmil](/molmil-images/mine/3eqr) | Crystal Structure of Ack1 with compound T74 | Descriptor: | Activated CDC42 kinase 1, CHLORIDE ION, N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine | Authors: | Liu, J, Wang, Z, Walker, N.P.C. | Deposit date: | 2008-10-01 | Release date: | 2008-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2Y6T
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![BU of 2y6t by Molmil](/molmil-images/mine/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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3FUR
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![BU of 3fur by Molmil](/molmil-images/mine/3fur) | Crystal Structure of PPARg in complex with INT131 | Descriptor: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide, CHLORIDE ION, Nuclear receptor coactivator 1, ... | Authors: | Wang, Z, Liu, J, Walker, N. | Deposit date: | 2009-01-14 | Release date: | 2009-06-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | INT131: a selective modulator of PPAR gamma. J.Mol.Biol., 386, 2009
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4DN5
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![BU of 4dn5 by Molmil](/molmil-images/mine/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
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![BU of 4ffw by Molmil](/molmil-images/mine/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
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![BU of 4ffv by Molmil](/molmil-images/mine/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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3FMZ
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![BU of 3fmz by Molmil](/molmil-images/mine/3fmz) | |
3H42
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![BU of 3h42 by Molmil](/molmil-images/mine/3h42) | Crystal structure of PCSK9 in complex with Fab from LDLR competitive antibody | Descriptor: | Fab from LDLR competitive antibody: Heavy chain, Fab from LDLR competitive antibody: Light chain, Proprotein convertase subtilisin/kexin type 9, ... | Authors: | Piper, D.E, Walker, N.P.C, Romanow, W.G, Thibault, S.T, Tsai, M.M, Yang, E. | Deposit date: | 2009-04-17 | Release date: | 2009-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | From the Cover: A proprotein convertase subtilisin/kexin type 9 neutralizing antibody reduces serum cholesterol in mice and nonhuman primates. Proc.Natl.Acad.Sci.USA, 106, 2009
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4DOU
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![BU of 4dou by Molmil](/molmil-images/mine/4dou) | Crystal Structure of a Single-chain Trimer of Human Adiponectin Globular Domain | Descriptor: | 1,2-ETHANEDIOL, Adiponectin, CALCIUM ION, ... | Authors: | Min, X, Walker, N.P, Wang, Z. | Deposit date: | 2012-02-10 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a single-chain trimer of human adiponectin globular domain. Febs Lett., 586, 2012
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3FCO
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![BU of 3fco by Molmil](/molmil-images/mine/3fco) | Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-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: | 2008-11-21 | Release date: | 2009-12-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3FRJ
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![BU of 3frj by Molmil](/molmil-images/mine/3frj) | Crystal Structure of 11b-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Piperidyl Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-Dehydrogenase, Isozyme 1, N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, ... | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2009-01-08 | Release date: | 2009-06-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and optimization of piperidyl benzamide derivatives as a novel class of 11beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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4EWH
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![BU of 4ewh by Molmil](/molmil-images/mine/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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1Z8G
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![BU of 1z8g by Molmil](/molmil-images/mine/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: | 2023-08-23 | 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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4DT6
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![BU of 4dt6 by Molmil](/molmil-images/mine/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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4DUM
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![BU of 4dum by Molmil](/molmil-images/mine/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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3GZ9
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![BU of 3gz9 by Molmil](/molmil-images/mine/3gz9) | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist | Descriptor: | (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2009-04-06 | Release date: | 2009-06-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma. Bioorg.Med.Chem.Lett., 19, 2009
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2PMW
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![BU of 2pmw by Molmil](/molmil-images/mine/2pmw) | The Crystal Structure of Proprotein convertase subtilisin kexin type 9 (PCSK9) | Descriptor: | Proprotein convertase subtilisin/kexin type 9, SULFATE ION | Authors: | Piper, D.E, Romanow, W.G, Thibault, S.T, Walker, N.P.C. | Deposit date: | 2007-04-23 | Release date: | 2007-05-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Crystal Structure of PCSK9: A Regulator of Plasma LDL-Cholesterol. Structure, 15, 2007
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3H0A
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![BU of 3h0a by Molmil](/molmil-images/mine/3h0a) | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2009-04-08 | Release date: | 2009-06-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma. Bioorg.Med.Chem.Lett., 19, 2009
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2AX0
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![BU of 2ax0 by Molmil](/molmil-images/mine/2ax0) | Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5x) | Descriptor: | 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE, Genome polyprotein, SULFATE ION | Authors: | Powers, J.P, Piper, D.E, Li, Y, Mayorga, V, Anzola, J, Chen, J.M, Jaen, J.C, Lee, G, Liu, J, Peterson, M.G, Tonn, G.R, Ye, Q, Walker, N.P, Wang, Z. | Deposit date: | 2005-09-02 | Release date: | 2006-01-24 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase. J.Med.Chem., 49, 2006
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2AWZ
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![BU of 2awz by Molmil](/molmil-images/mine/2awz) | Hepatitis C Virus NS5b RNA Polymerase in complex with a covalent inhibitor (5h) | Descriptor: | 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE, Genome polyprotein, SULFATE ION | Authors: | Powers, J.P, Piper, D.E, Li, Y, Mayorga, V, Anzola, J, Chen, J.M, Jaen, J.C, Lee, G, Liu, J, Peterson, M.G, Tonn, G.R, Ye, Q, Walker, N.P, Wang, Z. | Deposit date: | 2005-09-02 | Release date: | 2006-01-24 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase. J.Med.Chem., 49, 2006
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2NRY
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![BU of 2nry by Molmil](/molmil-images/mine/2nry) | Crystal structure of IRAK-4 | Descriptor: | STAUROSPORINE, interleukin-1 receptor-associated kinase 4 | Authors: | Wang, Z, Liu, J, Walker, N.P.C. | Deposit date: | 2006-11-02 | Release date: | 2006-12-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper. Structure, 14, 2006
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