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4WRL
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BU of 4wrl by Molmil
Structure of the human CSF-1:CSF-1R complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Macrophage colony-stimulating factor 1, Macrophage colony-stimulating factor 1 receptor, ...
Authors:Felix, J, De Munck, S, Elegheert, J, Savvides, S.N.
Deposit date:2014-10-24
Release date:2015-08-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Structure and Assembly Mechanism of the Signaling Complex Mediated by Human CSF-1.
Structure, 23, 2015
7M9T
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BU of 7m9t by Molmil
HIV-1 Protease WT (NL4-3) in Complex with NR02-73
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:HIV-1 Protease WT (NL4-3) in Complex with NR02-73
To Be Published
7M9U
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BU of 7m9u by Molmil
HIV-1 Protease WT (NL4-3) in Complex with NR02-79
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.911 Å)
Cite:HIV-1 Protease WT (NL4-3) in Complex with NR02-79
To Be Published
7M9W
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HIV-1 Protease (I84V) in Complex with NR02-73
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:HIV-1 Protease (I84V) in Complex with NR02-73
To Be Published
7M9S
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BU of 7m9s by Molmil
HIV-1 Protease WT (NL4-3) in Complex with NR01-141
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.961 Å)
Cite:HIV-1 Protease WT (NL4-3) in Complex with NR01-141
To Be Published
7R3L
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BU of 7r3l by Molmil
PARP14 catalytic domain in complex with OUL40
Descriptor: 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, CHLORIDE ION, Poly [ADP-ribose] polymerase 14, ...
Authors:Maksimainen, M.M, Murthy, S, Lehtio, L.
Deposit date:2022-02-07
Release date:2023-01-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:[1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
7MAA
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BU of 7maa by Molmil
HIV-1 Protease (I84V) in Complex with UMass10
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.933 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass10
To Be Published
7MA6
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BU of 7ma6 by Molmil
HIV-1 Protease (I84V) in Complex with UMass5
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass5
To Be Published
7MAS
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BU of 7mas by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
7MAP
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BU of 7map by Molmil
Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV
To Be Published
7MAR
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BU of 7mar by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
7MA9
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BU of 7ma9 by Molmil
HIV-1 Protease (I84V) in Complex with UMass9
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass9
To Be Published
7MA5
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BU of 7ma5 by Molmil
HIV-1 Protease (I84V) in Complex with UMass4
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass4
To Be Published
8RLK
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BU of 8rlk by Molmil
Structure of the apo form of PIB-1 in an Orthorombic space group
Descriptor: (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Class C beta-lactamase-related serine hydrolase, MAGNESIUM ION, ...
Authors:Medrano, F.J, Romero, A.
Deposit date:2024-01-03
Release date:2024-08-14
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:A new type of Class C beta-lactamases defined by PIB-1. A metal-dependent carbapenem-hydrolyzing beta-lactamase, from Pseudomonas aeruginosa: Structural and functional analysis.
Int.J.Biol.Macromol., 277, 2024
6Q92
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BU of 6q92 by Molmil
Crystal structure of human Arginase-1 at pH 7.0 in complex with ABH
Descriptor: 2(S)-AMINO-6-BORONOHEXANOIC ACID, Arginase-1, MANGANESE (II) ION, ...
Authors:Grobben, Y, Uitdehaag, J.C.M, Zaman, G.J.R.
Deposit date:2018-12-17
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural insights into human Arginase-1 pH dependence and its inhibition by the small molecule inhibitor CB-1158.
J Struct Biol X, 4, 2020
7TWU
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BU of 7twu by Molmil
Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid and AdoHcy (SAH)
Descriptor: 1,2-ETHANEDIOL, 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine, CADMIUM ION, ...
Authors:Harijan, R.K, Mahmoodi, N, Minnow, Y.V.T, Bonanno, J.B, Almo, S.C, Schramm, V.L.
Deposit date:2022-02-07
Release date:2023-02-15
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Cell-Effective Transition-State Analogue of Phenylethanolamine N -Methyltransferase.
Biochemistry, 62, 2023
7MU3
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BU of 7mu3 by Molmil
human carbonic anhydrase 9 mimic with compound
Descriptor: Carbonic anhydrase 2, GLYCEROL, IMIDAZOLE, ...
Authors:Peat, T.S.
Deposit date:2021-05-14
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors.
Bioorg.Med.Chem.Lett., 49, 2021
7TX2
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BU of 7tx2 by Molmil
Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid
Descriptor: 1,2-ETHANEDIOL, 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine, Phenylethanolamine N-methyltransferase
Authors:Harijan, R.K, Mahmoodi, N, Minnow, Y.V.T, Bonanno, J.B, Almo, S.C, Schramm, V.L.
Deposit date:2022-02-07
Release date:2023-02-15
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Cell-Effective Transition-State Analogue of Phenylethanolamine N -Methyltransferase.
Biochemistry, 62, 2023
8TCM
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BU of 8tcm by Molmil
Crystal Structure of modified HIV reverse transcriptase p51 domain (FPC1) with picric acid and Xanthene-1,3,6,8-tetrol bound
Descriptor: 9H-xanthene-1,3,6,8-tetrol, PICRIC ACID, p51 subunit
Authors:Pedersen, L.C, London, R.E.
Deposit date:2023-07-02
Release date:2024-07-17
Last modified:2025-02-12
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Targeting the Structural Maturation Pathway of HIV-1 Reverse Transcriptase.
Biomolecules, 13, 2023
8REK
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BU of 8rek by Molmil
Plasmodium vivax Apical Membrane Antigen 1/Fab complex
Descriptor: Apical membrane antigen 1 (Fragment), Fab 8.1.1 heavy chain, Fab 8.1.1 light chain
Authors:Bentley, G.A, Saul, F.A, Vulliez-LeNormand, B.
Deposit date:2023-12-11
Release date:2024-10-16
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Conformational variability in the D2 loop of Plasmodium Apical Membrane antigen 1.
J Struct Biol X, 10, 2024
8Z2X
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BU of 8z2x by Molmil
Crystal structure of exo-beta-(1,3)-glucanase from Aspergillus oryzae (AoBgl) as a complex with cellobiose
Descriptor: Glucan 1,3-beta-glucosidase A, SODIUM ION, beta-D-glucopyranose, ...
Authors:Banerjee, B, Kamale, C.K, Suryawanshi, A.B, Bhaumik, P.
Deposit date:2024-04-13
Release date:2024-11-06
Last modified:2025-01-29
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal structures of Aspergillus oryzae exo-beta-(1,3)-glucanase reveal insights into oligosaccharide binding, recognition, and hydrolysis.
Febs Lett., 599, 2025
6YV2
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BU of 6yv2 by Molmil
STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 598
Descriptor: (3~{R})-1-phenylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Ruza, R.R, Hillier, J, Jones, E.Y.
Deposit date:2020-04-27
Release date:2020-05-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
6WET
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BU of 6wet by Molmil
Crystal structures of human E-NPP 1: apo
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Peat, T.S, Dennis, M, Newman, J.
Deposit date:2020-04-02
Release date:2020-09-09
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
8F0Q
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BU of 8f0q by Molmil
Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310
Descriptor: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide, ...
Authors:Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C.
Deposit date:2022-11-03
Release date:2023-04-12
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
5JAI
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BU of 5jai by Molmil
Yersinia pestis FabV variant T276G
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ...
Authors:Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C.
Deposit date:2016-04-12
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016

243083

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