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2IW0
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BU of 2iw0 by Molmil
Structure of the chitin deacetylase from the fungal pathogen Colletotrichum lindemuthianum
Descriptor: ACETATE ION, CHITIN DEACETYLASE, CHLORIDE ION, ...
Authors:Blair, D.E, Hekmat, O, Schuttelkopf, A.W, Shrestha, B, Tokuyasu, K, Withers, S.G, van Aalten, D.M.F.
Deposit date:2006-06-23
Release date:2006-07-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure and Mechanism of Chitin Deacetylase from the Fungal Pathogen Colletotrichum Lindemuthianum.
Biochemistry, 45, 2006
3GVU
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BU of 3gvu by Molmil
The crystal structure of human ABL2 in complex with GLEEVEC
Descriptor: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Tyrosine-protein kinase ABL2
Authors:Ugochukwu, E, Salah, E, Barr, A, Mahajan, P, Shrestha, B, Savitsky, P, Chaikuad, A, Filippakopoulos, P, Roos, A, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-03-31
Release date:2009-04-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The crystal structure of human ABL2 in complex with GLEEVEC
To be Published
3HMI
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BU of 3hmi by Molmil
The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Descriptor: 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, Tyrosine-protein kinase ABL2
Authors:Ugochukwu, E, Salah, E, Barr, A, Mahajan, P, Shrestha, B, Savitsky, P, Chaikuad, A, Allerston, C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-05-29
Release date:2009-07-07
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
To be Published
2XIK
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BU of 2xik by Molmil
Structure of Human YSK1 (Yeast Sps1-Ste20-related Kinase 1)
Descriptor: 1,2-ETHANEDIOL, 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, SERINE/THREONINE PROTEIN KINASE 25
Authors:Muniz, J.R.C, Rellos, P, Ugochukwu, E, Vollmar, M, Allerston, C, Chaikuad, A, Savitsky, P, Berridge, G, Brenner, B, Elkins, J.M, Daga, N, Gileadi, O, Mahajan, P, Shrestha, B, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S.
Deposit date:2010-06-30
Release date:2010-07-14
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structure of Human Ysk1 (Yeast Sps1-Ste20-Related Kinase 1)
To be Published
4FR4
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BU of 4fr4 by Molmil
Crystal structure of human serine/threonine-protein kinase 32A (YANK1)
Descriptor: 1,2-ETHANEDIOL, STAUROSPORINE, Serine/threonine-protein kinase 32A
Authors:Chaikuad, A, Elkins, J.M, Krojer, T, Mahajan, P, Goubin, S, Szklarz, M, Tumber, A, Wang, J, Savitsky, P, Shrestha, B, Daga, N, Picaud, S, Fedorov, O, Allerston, C.K, Latwiel, S.V.A, Vollmar, M, Canning, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2012-06-26
Release date:2012-07-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structure of human serine/threonine-protein kinase 32A (YANK1)
To be Published
5LXI
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BU of 5lxi by Molmil
GABARAP-L1 ATG4B LIR Complex
Descriptor: 1,2-ETHANEDIOL, Cysteine protease ATG4B, DI(HYDROXYETHYL)ETHER, ...
Authors:Mouilleron, S, Skytte Rasmussen, M, Kumar Shrestha, B, Wirth, M, Bowitz Larsen, K, Abudu Princely, Y, Sjottem, E, Tooze, S, Lamark, T, Johansen, T, Lee, R.
Deposit date:2016-09-21
Release date:2017-02-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:ATG4B contains a C-terminal LIR motif important for binding and efficient cleavage of mammalian orthologs of yeast Atg8.
Autophagy, 13, 2017
5LXH
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BU of 5lxh by Molmil
GABARAP-L1 ATG4B LIR Complex
Descriptor: Cysteine protease ATG4B, GLYCEROL, Gamma-aminobutyric acid receptor-associated protein-like 1, ...
Authors:Mouilleron, S, Skytte Rasmussen, M, Kumar Shrestha, B, Wirth, M, Bowitz Larsen, K, Abudu Princely, Y, Sjottem, E, Tooze, S, Lamark, T, Johansen, T, Lee, R.
Deposit date:2016-09-21
Release date:2017-02-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:ATG4B contains a C-terminal LIR motif important for binding and efficient cleavage of mammalian orthologs of yeast Atg8.
Autophagy, 13, 2017
2V1X
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BU of 2v1x by Molmil
Crystal structure of human RECQ-like DNA helicase
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ATP-DEPENDENT DNA HELICASE Q1, ...
Authors:Pike, A.C.W, Shrestha, B, Burgess-Brown, N, King, O, Ugochukwu, E, Watt, S, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Gileadi, O.
Deposit date:2007-05-30
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the Human Recq1 Helicase Reveals a Putative Strand-Separation Pin.
Proc.Natl.Acad.Sci.USA, 106, 2009
2X4F
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BU of 2x4f by Molmil
The Crystal Structure of the human myosin light chain kinase LOC340156.
Descriptor: 1,2-ETHANEDIOL, 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine, MYOSIN LIGHT CHAIN KINASE FAMILY MEMBER 4, ...
Authors:Muniz, J.R.C, Mahajan, P, Rellos, P, Fedorov, O, Shrestha, B, Wang, J, Elkins, J.M, Daga, N, Cocking, R, Chaikuad, A, Krojer, T, Ugochukwu, E, Yue, W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Gileadi, O, Knapp, S.
Deposit date:2010-01-29
Release date:2010-02-09
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:The Crystal Structure of the Human Myosin Light Chain Kinase Loc340156
To be Published
2X7F
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BU of 2x7f by Molmil
Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor
Descriptor: 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, SODIUM ION, TRAF2 AND NCK-INTERACTING PROTEIN KINASE
Authors:Vollmar, M, Alfano, I, Shrestha, B, Bray, J, Muniz, J.R.C, Roos, A, Filippakopoulos, P, Burgess-Brown, N, Ugochukwu, E, Gileadi, O, Phillips, C, Mahajan, P, Pike, A.C.W, Fedorov, O, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S.
Deposit date:2010-02-26
Release date:2010-07-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of the Kinase Domain of Human Traf2- and Nck-Interacting Kinase with Wee1Chk1 Inhibitor
To be Published
5HES
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BU of 5hes by Molmil
Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) in complex with vemurafenib
Descriptor: 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase MLT, N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
Authors:Mathea, S, Salah, E, Abdul Azeez, K.R, Tallant, C, Szklarz, M, Chaikuad, A, Shrestha, B, Sorrell, F.J, Elkins, J.M, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S.
Deposit date:2016-01-06
Release date:2016-03-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure of the Human Protein Kinase ZAK in Complex with Vemurafenib.
Acs Chem.Biol., 11, 2016
6Y5M
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BU of 6y5m by Molmil
Crystal structure of mouse Autotaxin in complex with compound 1a
Descriptor: (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Faller, M, Zink, F.
Deposit date:2020-02-25
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.011 Å)
Cite:Development of autotaxin inhibitors: A series of tetrazole cinnamides.
Bioorg.Med.Chem.Lett., 31, 2021
7R2B
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BU of 7r2b by Molmil
PI3Kdelta in complex with an inhibitor
Descriptor: (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2022-02-04
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
7R26
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BU of 7r26 by Molmil
PI3K delta in complex with SD5
Descriptor: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2022-02-04
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
4FFY
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BU of 4ffy by Molmil
Crystal structure of DENV1-E111 single chain variable fragment bound to DENV-1 DIII, strain 16007.
Descriptor: CHLORIDE ION, DENV1-E111 single chain variable fragment (heavy chain), DENV1-E111 single chain variable fragment (light chain), ...
Authors:Austin, S.K, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2012-06-01
Release date:2012-06-20
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis of Differential Neutralization of DENV-1 Genotypes by an Antibody that Recognizes a Cryptic Epitope.
Plos Pathog., 8, 2012
4FFZ
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BU of 4ffz by Molmil
Crystal Structure of DENV1-E111 fab fragment bound to DENV-1 DIII (Western Pacific-74 strain).
Descriptor: DENV1-E111 fab fragment (heavy chain), DENV1-E111 fab fragment (light chain), Envelope protein E
Authors:Austin, S.K, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2012-06-01
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structural Basis of Differential Neutralization of DENV-1 Genotypes by an Antibody that Recognizes a Cryptic Epitope.
Plos Pathog., 8, 2012
4L5F
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BU of 4l5f by Molmil
Crystal Structure of DENV1-E106 Fab bound to DENV-1 Envelope protein DIII
Descriptor: Envelope protein, Heavy chain of E106 antibody (VH and CH1 of IgG2c), Light chain of E106 antibody (kappa)
Authors:Edeling, M.A, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2013-06-11
Release date:2013-12-11
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal Structure of DENV1-E106 Fab bound to DENV-1 Envelope protein DIII
To be Published
5IS5
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BU of 5is5 by Molmil
Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2016-03-15
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
4CRS
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BU of 4crs by Molmil
Human Protein Kinase N2 (PKN2, PRKCL2) in complex with ATPgammaS
Descriptor: MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SERINE/THREONINE-PROTEIN KINASE N2, ...
Authors:Mathea, S, Elkins, J.M, Shrestha, L, Szklarz, M, Tallant, C, Newman, J.A, Cooper, C.D, Shrestha, B, Tumber, A, Cocking, R, Salah, E, von Delft, F, Arrowsmith, C, Edwards, A.M, Bountra, C, Knapp, S.
Deposit date:2014-02-28
Release date:2014-03-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure of Pkn2
To be Published
3H9R
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BU of 3h9r by Molmil
Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin
Descriptor: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-1, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Chaikuad, A, Alfano, I, Shrestha, B, Muniz, J.R.C, Petrie, K, Fedorov, O, Phillips, C, Bishop, S, Mahajan, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-04-30
Release date:2009-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
J.Biol.Chem., 287, 2012
2WWY
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BU of 2wwy by Molmil
Structure of human RECQ-like helicase in complex with a DNA substrate
Descriptor: 1,2-ETHANEDIOL, 5'-D(*DA DG DC DG DT DC DG DA DG DA DT DC DCP)-3', ATP-DEPENDENT DNA HELICASE Q1, ...
Authors:Pike, A.C.W, Zhang, Y, Schnecke, C, Chaikuad, A, Krojer, T, Cooper, C.D.O, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2009-10-30
Release date:2009-12-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Recq1 Helicase-Driven DNA Unwinding, Annealing, and Branch Migration: Insights from DNA Complex Structures
Proc.Natl.Acad.Sci.USA, 112, 2015
2XYN
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BU of 2xyn by Molmil
HUMAN ABL2 IN COMPLEX WITH AURORA KINASE INHIBITOR VX-680
Descriptor: CHLORIDE ION, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, SODIUM ION, ...
Authors:Salah, E, Ugochukwu, E, Elkins, J.M, Barr, A.J, Shrestha, B, Savitsky, P, Mahajan, P, Muniz, J.R.C, Yue, W.W, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2010-11-18
Release date:2010-12-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Crystal Structures of Abl-Related Gene (Abl2) in Complex with Imatinib, Tozasertib (Vx-680), and a Type I Inhibitor of the Triazole Carbothioamide Class.
J.Med.Chem., 54, 2011
5O83
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BU of 5o83 by Molmil
Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors
Descriptor: Leniolisib, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2017-06-12
Release date:2017-09-20
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors.
ACS Med Chem Lett, 8, 2017
4AD9
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BU of 4ad9 by Molmil
Crystal structure of human LACTB2.
Descriptor: 1,2-ETHANEDIOL, BETA-LACTAMASE-LIKE PROTEIN 2, ZINC ION
Authors:Allerston, C.K, Krojer, T, Shrestha, B, Burgess Brown, N, Chalk, R, Elkins, J.M, Filippakopoulos, P, Pike, A.C.W, Muniz, J.R.C, Vollmar, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O.
Deposit date:2011-12-22
Release date:2012-02-01
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Lactb2, a Metallo-Beta-Lactamase Protein, as a Human Mitochondrial Endoribonuclease
Nucleic Acids Res., 44, 2016

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