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1EXP
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BU of 1exp by Molmil
BETA-1,4-GLYCANASE CEX-CD
Descriptor: BETA-1,4-D-GLYCANASE CEX-CD, beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose
Authors:White, A, Tull, D, Johns, K.L, Withers, S.G, Rose, D.R.
Deposit date:1996-01-11
Release date:1997-01-27
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic observation of a covalent catalytic intermediate in a beta-glycosidase.
Nat.Struct.Biol., 3, 1996
2EXO
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BU of 2exo by Molmil
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE BETA-1,4-GLYCANASE CEX FROM CELLULOMONAS FIMI
Descriptor: EXO-1,4-BETA-D-GLYCANASE
Authors:White, A, Withers, S.G, Gilkes, N.R, Rose, D.R.
Deposit date:1994-07-11
Release date:1995-02-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the catalytic domain of the beta-1,4-glycanase cex from Cellulomonas fimi.
Biochemistry, 33, 1994
1DDN
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BU of 1ddn by Molmil
DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX
Descriptor: 33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A, Ding, X, Vanderspek, J.C, Murphy, J.R, Ringe, D.
Deposit date:1998-06-23
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
2OZA
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BU of 2oza by Molmil
Structure of p38alpha complex
Descriptor: MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14
Authors:White, A, Pargellis, C.A, Studts, J.M, Werneburg, B.G, Farmer II, B.T.
Deposit date:2007-02-25
Release date:2007-04-03
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular basis of MAPK-activated protein kinase 2:p38 assembly
Proc.Natl.Acad.Sci.Usa, 104, 2007
2TDX
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BU of 2tdx by Molmil
DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL
Descriptor: DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A, Ding, X, Zheng, H, Schiering, N, Ringe, D, Murphy, J.R.
Deposit date:1998-06-22
Release date:1998-10-14
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
6WMW
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BU of 6wmw by Molmil
GFRAL receptor bound with two antibody Fabs (3P10, 25M22)
Descriptor: FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ...
Authors:White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K.
Deposit date:2020-04-21
Release date:2020-07-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice.
Nat Med, 26, 2020
4YH3
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BU of 4yh3 by Molmil
Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a)
Descriptor: 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4
Authors:White, A, Lakshminarasimhan, D, Suto, R.K.
Deposit date:2015-02-26
Release date:2016-01-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
2PZY
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BU of 2pzy by Molmil
Structure of MK2 Complexed with Compound 76
Descriptor: (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE, MAP kinase-activated protein kinase 2, STAUROSPORINE
Authors:White, A, Wu, J.P, Wang, J, Abeywardane, A, Andersen, D, Emmanuel, M, Gautschi, E, Goldberg, D.R, Kashem, M.A, Lukas, S, Mao, W, Martin, L, Morwick, T, Moss, N, Pargellis, C, Patel, U.R, Patnaude, L, Peet, G.W, Skow, D, Snow, R.J, Ward, Y, Werneburg, B.
Deposit date:2007-05-18
Release date:2007-07-31
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
5DW1
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BU of 5dw1 by Molmil
X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution
Descriptor: 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, SODIUM ION
Authors:White, A, Fontano, E, Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
5DW2
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BU of 5dw2 by Molmil
X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution
Descriptor: 1,2-ETHANEDIOL, 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4
Authors:White, A, Fontano, E, Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
6VQN
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BU of 6vqn by Molmil
Co-crystal structure of human PD-L1 complexed with Compound A
Descriptor: N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide), Programmed cell death 1 ligand 1
Authors:White, A, Lakshminarasimhan, D, Leo, C, Suto, R.K.
Deposit date:2020-02-05
Release date:2021-01-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Checkpoint inhibition through small molecule-induced internalization of programmed death-ligand 1.
Nat Commun, 12, 2021
5VZ3
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BU of 5vz3 by Molmil
Growth Factor Crystal Structure at 1.97 Angstrom Resolution
Descriptor: Growth/differentiation factor 15
Authors:Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2017-05-26
Release date:2017-09-27
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Non-homeostatic body weight regulation through a brainstem-restricted receptor for GDF15.
Nature, 550, 2017
5VZ4
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BU of 5vz4 by Molmil
Receptor-growth factor crystal structure at 2.20 Angstrom resolution
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, GDNF family receptor alpha-like, ...
Authors:Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2017-05-26
Release date:2017-09-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Non-homeostatic body weight regulation through a brainstem-restricted receptor for GDF15.
Nature, 550, 2017
5UGQ
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BU of 5ugq by Molmil
Crystal Structure of Hip1 (Rv2224c)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2017-01-09
Release date:2017-04-12
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.609 Å)
Cite:Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
5UOH
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BU of 5uoh by Molmil
Crystal Structure of Hip1 (Rv2224c) T466A mutant
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Baikovitz, J, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2017-01-31
Release date:2017-04-12
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.609 Å)
Cite:Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
5UNO
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BU of 5uno by Molmil
Crystal Structure of Hip1 (Rv2224c)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2017-01-31
Release date:2017-04-12
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
2R9M
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BU of 2r9m by Molmil
Cathepsin S complexed with Compound 15
Descriptor: Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
To be Published
2R9O
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BU of 2r9o by Molmil
Cathepsin S complexed with Compound 8
Descriptor: Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
2R9N
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BU of 2r9n by Molmil
Cathepsin S complexed with Compound 26
Descriptor: Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Authors:Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M.
Deposit date:2007-09-13
Release date:2007-12-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
6HKR
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BU of 6hkr by Molmil
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271.
Descriptor: 1,2-ETHANEDIOL, 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2, ...
Authors:Tomlinson, C, Chisholm, D, Whiting, A, Pohl, E.
Deposit date:2018-09-07
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins.
ACS Med Chem Lett, 9, 2018
7M7C
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BU of 7m7c by Molmil
Crystal Structure of Hip1 (Rv2224c) mutant - T466A/S228DHA (dehydroalanine)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2021-03-27
Release date:2022-03-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Inhibitors and Inactivators of Mycobacterium tuberculosis serine protease Hip1 (Rv2224c)
To Be Published
5OGB
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BU of 5ogb by Molmil
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC360.
Descriptor: 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2
Authors:Chisholm, D, Tomlinson, C, Whiting, A, Pohl, E.
Deposit date:2017-07-12
Release date:2018-10-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fluorescent Retinoic Acid Analogues as Probes for Biochemical and Intracellular Characterization of Retinoid Signaling Pathways.
Acs Chem.Biol., 14, 2019
5BKM
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BU of 5bkm by Molmil
Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
Descriptor: Carboxylesterase A
Authors:Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D.
Deposit date:2021-03-20
Release date:2022-03-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
To Be Published
6CZV
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BU of 6czv by Molmil
BRD4(BD1) complexed with 2759
Descriptor: 1,2-ETHANEDIOL, 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one, Bromodomain-containing protein 4
Authors:Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2018-04-09
Release date:2018-09-26
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
6CZU
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BU of 6czu by Molmil
BRD4(BD1) complexed with 3219
Descriptor: 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one, Bromodomain-containing protein 4, ...
Authors:Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2018-04-09
Release date:2018-09-26
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018

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