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5P4O
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BU of 5p4o by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 213
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.06 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P87
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BU of 5p87 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 340
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.349 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P53
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BU of 5p53 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 228
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8M
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BU of 5p8m by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 355
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.199 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5G
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BU of 5p5g by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 241
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.661 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5X
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BU of 5p5x by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 258
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.069 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6C
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BU of 5p6c by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 273
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.339 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6Q
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BU of 5p6q by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 287
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.238 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P76
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BU of 5p76 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 303
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.039 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
1PPQ
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BU of 1ppq by Molmil
NMR structure of 16th module of Immune Adherence Receptor, Cr1 (Cd35)
Descriptor: Complement receptor type 1
Authors:O'Leary, J.M, Bromek, K, Black, G.M, Uhrinova, S, Schmitz, C, Krych, M, Atkinson, J.P, Uhrin, D, Barlow, P.N.
Deposit date:2003-06-17
Release date:2004-05-04
Last modified:2021-10-27
Method:SOLUTION NMR
Cite:Backbone dynamics of complement control protein (CCP) modules reveals mobility in binding surfaces.
Protein Sci., 13, 2004
1M8S
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BU of 1m8s by Molmil
Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 5.9)
Descriptor: 1,4-BUTANEDIOL, CADMIUM ION, phospholipase a2
Authors:Xu, S, Gu, L, Zhou, Y, Lin, Z.
Deposit date:2002-07-25
Release date:2003-02-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio
Biochem.Biophys.Res.Commun., 300, 2003
1M8R
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BU of 1m8r by Molmil
Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 7.4)
Descriptor: 1,4-BUTANEDIOL, CADMIUM ION, phospholipase A2
Authors:Xu, S, Gu, L, Zhou, Y, Lin, Z.
Deposit date:2002-07-25
Release date:2003-02-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio
Biochem.Biophys.Res.Commun., 300, 2003
3GXA
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BU of 3gxa by Molmil
Crystal structure of GNA1946
Descriptor: METHIONINE, Outer membrane lipoprotein GNA1946, SULFATE ION
Authors:Yang, X, Shen, Y.
Deposit date:2009-04-02
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of lipoprotein GNA1946 from Neisseria meningitidis
J.Struct.Biol., 168, 2009
3L9M
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BU of 3l9m by Molmil
Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18
Descriptor: (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
5HQA
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BU of 5hqa by Molmil
A Glycoside Hydrolase Family 97 enzyme in complex with Acarbose from Pseudoalteromonas sp. strain K8
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-glucosidase, CALCIUM ION, ...
Authors:Li, J, He, C, Xiao, Y.
Deposit date:2016-01-21
Release date:2017-01-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.747 Å)
Cite:Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
3L9N
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BU of 3l9n by Molmil
crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27
Descriptor: (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
5HQB
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BU of 5hqb by Molmil
A Glycoside Hydrolase Family 97 enzyme (E480Q) in complex with Panose from Pseudoalteromonas sp. strain K8
Descriptor: Alpha-glucosidase, CALCIUM ION, CHLORIDE ION, ...
Authors:Li, J, He, C, Xiao, Y.
Deposit date:2016-01-21
Release date:2017-01-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
3L9L
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BU of 3l9l by Molmil
Crystal structure of pka with compound 36
Descriptor: 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Huang, X.
Deposit date:2010-01-05
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Bioorg.Med.Chem.Lett., 20, 2010
5HQ4
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BU of 5hq4 by Molmil
A Glycoside Hydrolase Family 97 enzyme from Pseudoalteromonas sp. strain K8
Descriptor: Alpha-glucosidase, CALCIUM ION, CHLORIDE ION, ...
Authors:Li, J, He, C, Xiao, Y.
Deposit date:2016-01-21
Release date:2017-01-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.926 Å)
Cite:Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
7M5Z
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BU of 7m5z by Molmil
Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692
Descriptor: 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer
Authors:Hermans, S.J, Hancock, N.C, Baell, J.B, Parker, M.W.
Deposit date:2021-03-25
Release date:2021-10-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Eur.J.Med.Chem., 226, 2021
6X9T
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BU of 6x9t by Molmil
HIV-1 Envelope Glycoprotein BG505 SOSIP.664 expressed in HEK293S cells in complex with RM20A3 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 Envelope Glycoprotein BG505 SOSIP.664 gp120, ...
Authors:Berndsen, Z.T, Ward, A.B.
Deposit date:2020-06-03
Release date:2020-11-04
Last modified:2020-11-25
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Visualization of the HIV-1 Env glycan shield across scales.
Proc.Natl.Acad.Sci.USA, 117, 2020
8CSG
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BU of 8csg by Molmil
Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine, ...
Authors:Gunn, R.J, Lawson, J.D, Smith, C.R.
Deposit date:2022-05-12
Release date:2022-10-05
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
7MT4
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BU of 7mt4 by Molmil
Crystal structure of tryptophan Synthase in complex with F9, NH4+, pH7.8 - alpha aminoacrylate form - E(A-A)
Descriptor: 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, AMMONIUM ION, ...
Authors:Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J.
Deposit date:2021-05-12
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
6XG4
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BU of 6xg4 by Molmil
X-ray structure of Escherichia coli dihydrofolate reductase L28R mutant in complex with trimethoprim
Descriptor: CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ...
Authors:Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E.
Deposit date:2020-06-16
Release date:2021-03-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A trimethoprim derivative impedes antibiotic resistance evolution.
Nat Commun, 12, 2021
6XG5
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BU of 6xg5 by Molmil
X-ray structure of Escherichia coli dihydrofolate reductase in complex with trimethoprim
Descriptor: CHLORIDE ION, Dihydrofolate reductase, GLYCEROL, ...
Authors:Gaszek, I.K, Manna, M.S, Borek, D, Toprak, E.
Deposit date:2020-06-16
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A trimethoprim derivative impedes antibiotic resistance evolution.
Nat Commun, 12, 2021

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