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1OVL
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BU of 1ovl by Molmil
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
4TTH
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BU of 4tth by Molmil
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
5C01
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BU of 5c01 by Molmil
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
5C03
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BU of 5c03 by Molmil
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
2Y6T
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BU of 2y6t by Molmil
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
4EWH
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BU of 4ewh by Molmil
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
4L02
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BU of 4l02 by Molmil
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
1Z8G
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BU of 1z8g by Molmil
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
4PSQ
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BU of 4psq by Molmil
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
4DUM
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BU of 4dum by Molmil
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
4DT6
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BU of 4dt6 by Molmil
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
4FFW
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BU of 4ffw by Molmil
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
4FFV
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BU of 4ffv by Molmil
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
1KHO
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BU of 1kho by Molmil
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
5BV7
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BU of 5bv7 by Molmil
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
3VZD
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BU of 3vzd by Molmil
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
3VZB
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BU of 3vzb by Molmil
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:2022-08-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis of sphingosine kinase 1 substrate recognition and catalysis.
Structure, 21, 2013
3VZC
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BU of 3vzc by Molmil
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
3OQ1
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BU of 3oq1 by Molmil
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
3PDJ
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BU of 3pdj by Molmil
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
3FMZ
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BU of 3fmz by Molmil
Crystal Structure of Retinol-Binding Protein 4 (RBP4) in complex with non-retinoid ligand
Descriptor: 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid, Retinol-binding protein 4
Authors:Wang, Z, Johnstone, S, Walker, N.P.
Deposit date:2008-12-22
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification and Characterization of a Non-retinoid Ligand for Retinol-binding Protein 4 Which Lowers Serum Retinol-binding Protein 4 Levels in Vivo.
J.Biol.Chem., 284, 2009
4O9S
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BU of 4o9s by Molmil
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
4DOU
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BU of 4dou by Molmil
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
4DN5
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BU of 4dn5 by Molmil
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
3CZR
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BU of 3czr by Molmil
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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