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5OSK
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BU of 5osk by Molmil
Tubulin-7j complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one, CALCIUM ION, ...
Authors:Menchon, G, Prota, A.E, Steinmetz, M.O, Potter, B.V.L.
Deposit date:2017-08-17
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Quinazolinone-Based Anticancer Agents: Synthesis, Antiproliferative SAR, Antitubulin Activity, and Tubulin Co-crystal Structure.
J. Med. Chem., 61, 2018
7NNJ
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BU of 7nnj by Molmil
Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105)
Descriptor: 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2, FORMIC ACID, ...
Authors:Dubianok, Y, Arruda Bezerra, G, Raux, B, Diaz Saez, L, Riley, A.M, Potter, B.V.L, Huber, K.V.M, von Delft, F.
Deposit date:2021-02-24
Release date:2022-03-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.755 Å)
Cite:Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105)
To Be Published
4A9C
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BU of 4a9c by Molmil
Crystal structure of human SHIP2 in complex with biphenyl 2,3',4,5',6- pentakisphosphate
Descriptor: BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE, PHOSPHATIDYLINOSITOL-3,4,5-TRISPHOSPHATE 5-PHOSPHATASE 2
Authors:Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Edwards, A.M, Ekblad, T, Graslund, S, Karlberg, T, Mills, S.J, Moche, M, Nyman, T, Persson, C, Potter, B.V.L, Schuler, H, Thorsell, A.G, Weigelt, J, Nordlund, P.
Deposit date:2011-11-25
Release date:2012-05-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Synthetic Polyphosphoinositide Headgroup Surrogate in Complex with Ship2 Provides a Rationale for Drug Discovery.
Acs Chem.Biol., 7, 2012
6HX8
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BU of 6hx8 by Molmil
Tubulin-STX3451 complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Dohle, W, Prota, A.E, Menchon, G, Hamel, E, Steinmetz, M.O, Potter, B.V.L.
Deposit date:2018-10-16
Release date:2019-02-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.402 Å)
Cite:Tetrahydroisoquinoline Sulfamates as Potent Microtubule Disruptors: Synthesis, Antiproliferative and Antitubulin Activity of Dichlorobenzyl-Based Derivatives, and a Tubulin Cocrystal Structure.
ACS Omega, 4, 2019
5A7I
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Crystal structure of INPP5B in complex with biphenyl 3,3',4,4',5,5'- hexakisphosphate
Descriptor: Biphenyl 3,3',4,4',5,5'-hexakisphosphate, CHLORIDE ION, GLYCEROL, ...
Authors:Tresaugues, L, Mills, S.J, Silvander, C, Cozier, G, Potter, B.V.L, Norldund, P.
Deposit date:2015-07-06
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Crystal Structures of Type-II Inositol Polyphosphate 5-Phosphatase Inpp5B with Synthetic Inositol Polyphosphate Surrogates Reveal New Mechanistic Insights for the Inositol 5-Phosphatase Family.
Biochemistry, 55, 2016
5A7J
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Crystal structure of INPP5B in complex with benzene 1,2,4,5- tetrakisphosphate
Descriptor: (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate, GLYCEROL, SULFATE ION, ...
Authors:Tresaugues, L, Mills, S.J, Silvander, C, Cozier, G, Potter, B.V.L, Nordlund, P.
Deposit date:2015-07-06
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of Type-II Inositol Polyphosphate 5-Phosphatase Inpp5B with Synthetic Inositol Polyphosphate Surrogates Reveal New Mechanistic Insights for the Inositol 5-Phosphatase Family.
Biochemistry, 55, 2016
1TTM
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BU of 1ttm by Molmil
Human carbonic anhydrase II complexed with 667-coumate
Descriptor: 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE, Carbonic anhydrase II, ZINC ION
Authors:Lloyd, M.D, Pederick, R.L, Natesh, R, Woo, L.W.L, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L.
Deposit date:2004-06-23
Release date:2004-10-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of human carbonic anhydrase II at 1.95 A resolution in complex with 667-coumate, a novel anti-cancer agent
Biochem.J., 385, 2005
1XPZ
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BU of 1xpz by Molmil
Structure of human carbonic anhydrase II with 4-[4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole
Descriptor: 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE, Carbonic anhydrase II, ZINC ION
Authors:Lloyd, M.D, Thiyagarajan, N, Ho, Y.T, Woo, L.W.L, Sutcliffe, O.B, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L.
Deposit date:2004-10-11
Release date:2005-05-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:First Crystal Structures of Human Carbonic Anhydrase II in Complex with Dual Aromatase-Steroid Sulfatase Inhibitors(,)
Biochemistry, 44, 2005
1XQ0
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BU of 1xq0 by Molmil
Structure of human carbonic anhydrase II with 4-[(3-bromo-4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole
Descriptor: 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE, Carbonic anhydrase II, ZINC ION
Authors:Lloyd, M.D, Thiyagarajan, N, Ho, Y.T, Woo, L.W.L, Sutcliffe, O.B, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L.
Deposit date:2004-10-11
Release date:2005-05-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:First Crystal Structures of Human Carbonic Anhydrase II in Complex with Dual Aromatase-Steroid Sulfatase Inhibitors(,)
Biochemistry, 44, 2005
3I9N
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BU of 3i9n by Molmil
Crystal structure of human CD38 complexed with an analog ribo-2'F-ADP ribose
Descriptor: ADP-ribosyl cyclase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Authors:Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q.
Deposit date:2009-07-12
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
3I9K
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BU of 3i9k by Molmil
Crystal structure of ADP ribosyl cyclase complexed with substrate NAD
Descriptor: ADP-ribosyl cyclase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q.
Deposit date:2009-07-12
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
3I9M
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BU of 3i9m by Molmil
Crystal structure of human CD38 complexed with an analog ara-2'F-ADPR
Descriptor: ADP-ribosyl cyclase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Authors:Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q.
Deposit date:2009-07-12
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
3I9L
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BU of 3i9l by Molmil
Crystal structure of ADP ribosyl cyclase complexed with N1-cIDPR
Descriptor: ADP-ribosyl cyclase, N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
Authors:Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q.
Deposit date:2009-07-12
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
3I9J
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BU of 3i9j by Molmil
Crystal structure of ADP ribosyl cyclase complexed with a substrate analog and a product nicotinamide
Descriptor: ADP-ribosyl cyclase, NICOTINAMIDE, Nicotinamide 2-fluoro-adenine dinucleotide, ...
Authors:Liu, Q, Graeff, R, Kriksunov, I.A, Jiang, H, Zhang, B, Oppenheimer, N, Lin, H, Potter, B.V.L, Lee, H.C, Hao, Q.
Deposit date:2009-07-12
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
J.Biol.Chem., 284, 2009
2UVM
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BU of 2uvm by Molmil
Structure of PKBalpha PH domain in complex with a novel inositol headgroup surrogate, benzene 1,2,3,4-tetrakisphosphate
Descriptor: BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)], RAC-ALPHA SERINE/THREONINE-PROTEIN KINASE, SODIUM ION
Authors:Komander, D, Mills, S.J, Trusselle, M.N, Safrany, S.T, van Aalten, D.M.F, Potter, B.V.L.
Deposit date:2007-03-12
Release date:2007-04-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Novel Inositol Phospholipid Headgroup Surrogate Crystallised in the Pleckstrin Homology Domain of Protein Kinase Balpha.
Acs Chem.Biol., 2, 2007
2WD3
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BU of 2wd3 by Molmil
Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors based on a Biphenyl Template
Descriptor: 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE, CARBONIC ANHYDRASE 2, ZINC ION
Authors:Woo, L.W.L, Jackson, T, Putey, A, Cozier, G, Leonard, P, Acharya, K.R, Chander, S.K, Purohit, A, Reed, M.J, Potter, B.V.L.
Deposit date:2009-03-19
Release date:2010-02-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on a Biphenyl Template.
J.Med.Chem., 53, 2010
2WD2
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BU of 2wd2 by Molmil
A chimeric microtubule disruptor with efficacy on a taxane resistant cell line
Descriptor: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate, CARBONIC ANHYDRASE 2, FORMIC ACID, ...
Authors:Leese, M.P, Jourdan, F.L, Kimberley, M.R, Cozier, G.E, Regis-Lydi, S, Foster, P.A, Newman, S.P, Thiyagarajan, N, Acharya, K.R, Ferrandis, E, Purohit, A, Reed, M.J, Potter, B.V.L.
Deposit date:2009-03-19
Release date:2010-03-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Chimeric Microtubule Disruptors.
Chem.Commun.(Camb.), 46, 2010
2X7T
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BU of 2x7t by Molmil
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.
Descriptor: (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE, CARBONIC ANHYDRASE 2, GLYCEROL, ...
Authors:Cozier, G.E, Leese, M.P, Lloyd, M.D, Baker, M.D, Thiyagarajan, N, Acharya, K.R, Potter, B.V.L.
Deposit date:2010-03-03
Release date:2010-03-31
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Non-Steroidal Inhibitors.
Biochemistry, 49, 2010
2X7U
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BU of 2x7u by Molmil
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.
Descriptor: (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE, CARBONIC ANHYDRASE 2, GLYCEROL, ...
Authors:Cozier, G.E, Leese, M.P, Lloyd, M.D, Baker, M.D, Thiyagarajan, N, Acharya, K.R, Potter, B.V.L.
Deposit date:2010-03-03
Release date:2010-03-31
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Non-Steroidal Inhibitors.
Biochemistry, 49, 2010
2X7S
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Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.
Descriptor: (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE, CARBONIC ANHYDRASE 2, GLYCEROL, ...
Authors:Cozier, G.E, Leese, M.P, Lloyd, M.D, Baker, M.D, Thiyagarajan, N, Acharya, K.R, Potter, B.V.L.
Deposit date:2010-03-03
Release date:2010-03-31
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Nonsteroidal Inhibitors.
Biochemistry, 49, 2010
3C7P
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BU of 3c7p by Molmil
Crystal structure of human carbonic anhydrase II in complex with STX237
Descriptor: (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2008-02-08
Release date:2009-01-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography
Mol.Cancer Ther., 7, 2008
1B55
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BU of 1b55 by Molmil
PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
Descriptor: INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, TYROSINE-PROTEIN KINASE BTK, ZINC ION
Authors:Djinovic Carugo, K, Baraldi, E, Hyvoenen, M, Lo Surdo, P, Riley, A.M, Potter, B.V.L, O'Brien, R, Ladbury, J.E, Saraste, M.
Deposit date:1999-01-12
Release date:1999-06-15
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Structure Fold.Des., 7, 1999
8OXE
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BU of 8oxe by Molmil
Inositol 1,3,4-trisphosphate 5/6-kinase 1 from Solanum tuberosum (StITPK1) in complex with ADP/Mg2+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Inositol-tetrakisphosphate 1-kinase, MAGNESIUM ION
Authors:Faba-Rodriguez, R, Li, A.W.H, Brearley, C.A, Hemmings, A.M.
Deposit date:2023-05-02
Release date:2024-03-27
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Crystal Structure and Enzymology of Solanum tuberosum Inositol Tris/Tetrakisphosphate Kinase 1 ( St ITPK1).
Biochemistry, 63, 2024
6N5C
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BU of 6n5c by Molmil
Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 5-PCF2Am-InsP5
Descriptor: (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Wang, H, Shears, S.B, Riley, A, Potter, B.
Deposit date:2018-11-21
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Synthesis of an alpha-phosphono-alpha , alpha-difluoroacetamide analogue of the diphosphoinositol pentakisphosphate 5-InsP7.
Medchemcomm, 10, 2019
7PUP
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BU of 7pup by Molmil
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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