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6YZ4
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BU of 6yz4 by Molmil
Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site
Descriptor: 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ...
Authors:Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-05-06
Release date:2020-08-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
8IWK
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BU of 8iwk by Molmil
ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state
Descriptor: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABC transporter G family member 25
Authors:Sun, L, Liu, X, Ying, W, Liao, L, Wei, H.
Deposit date:2023-03-30
Release date:2024-04-10
Method:ELECTRON MICROSCOPY (3 Å)
Cite:ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state
To Be Published
8IZ9
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BU of 8iz9 by Molmil
cryo-EM structure of PGE1-bound hMRP4
Descriptor: 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid, ATP-binding cassette sub-family C member 4
Authors:Liu, Z.M, Huang, Y.
Deposit date:2023-04-06
Release date:2024-04-10
Method:ELECTRON MICROSCOPY (2.95 Å)
Cite:cryo-EM structure of PGE1-bound hMRP4
To Be Published
3TXZ
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BU of 3txz by Molmil
OYE1-W116Q complexed with R-carvone
Descriptor: (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one, FLAVIN MONONUCLEOTIDE, MAGNESIUM ION, ...
Authors:Sullivan, B, Pompeu, Y.A, Stewart, J.D.
Deposit date:2011-09-23
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
ACS CATALYSIS, 3, 2013
8UE9
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BU of 8ue9 by Molmil
Structure of TREK-1CG*:CAT335
Descriptor: CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ...
Authors:Mondal, A, Lee, H, Minor, D.L.
Deposit date:2023-09-29
Release date:2024-06-26
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of Trek-1(S131C mutant) with ML335
To Be Published
8UEC
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BU of 8uec by Molmil
Structure of TREK-1CG*:CAT335a
Descriptor: CADMIUM ION, DECANE, HEXADECANE, ...
Authors:Mondal, A, Lee, H, Minor, D.L.
Deposit date:2023-09-30
Release date:2024-06-26
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of Trek-1(S131C mutant) with ML335
To Be Published
8UF6
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BU of 8uf6 by Molmil
Structure of Trek-1(K2P2.1) with ML336
Descriptor: CADMIUM ION, DECANE, DODECANE, ...
Authors:Lolicato, M, Mondal, A, Minor, D.L.
Deposit date:2023-10-03
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of Trek-1(K2P2.1) with ML336
To Be Published
8PAR
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BU of 8par by Molmil
Crystal structure of human MAP4K1 with an inhibitor, BAY-405
Descriptor: GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
Authors:Schaefer, M.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
2ECP
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BU of 2ecp by Molmil
THE CRYSTAL STRUCTURE OF THE E. COLI MALTODEXTRIN PHOSPHORYLASE COMPLEX
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, GLYCEROL, MALTODEXTRIN PHOSPHORYLASE, ...
Authors:O'Reilly, M, Watson, K.A, Johnson, L.N.
Deposit date:1998-10-27
Release date:1999-06-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:The crystal structure of the Escherichia coli maltodextrin phosphorylase-acarbose complex.
Biochemistry, 38, 1999
8BZE
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BU of 8bze by Molmil
FC-J stabilizer for ERa and 14-3-3
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol, 14-3-3 protein sigma, ERalpha peptide, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a new potential intervention strategy for endocrine resistance in breast cancer
To Be Published
8BZH
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BU of 8bzh by Molmil
FC-NAc stabilizer of 14-3-3 and ERalpha
Descriptor: 14-3-3 protein sigma, ERalpha peptide, MAGNESIUM ION, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
To Be Published
1B6A
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BU of 1b6a by Molmil
HUMAN METHIONINE AMINOPEPTIDASE 2 COMPLEXED WITH TNP-470
Descriptor: (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, COBALT (II) ION, METHIONINE AMINOPEPTIDASE
Authors:Liu, S, Clardy, J.C.
Deposit date:1999-01-13
Release date:2000-01-13
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of human methionine aminopeptidase-2 complexed with fumagillin.
Science, 282, 1998
6XA2
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BU of 6xa2 by Molmil
Structure of the tirandamycin C-bound P450 monooxygenase TamI
Descriptor: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI
Authors:Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
Deposit date:2020-06-03
Release date:2021-06-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
1PPI
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BU of 1ppi by Molmil
THE ACTIVE CENTER OF A MAMMALIAN ALPHA-AMYLASE. THE STRUCTURE OF THE COMPLEX OF A PANCREATIC ALPHA-AMYLASE WITH A CARBOHYDRATE INHIBITOR REFINED TO 2.2 ANGSTROMS RESOLUTION
Descriptor: 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ALPHA-AMYLASE, CALCIUM ION, ...
Authors:Qian, M, Haser, R, Payan, F.
Deposit date:1994-02-22
Release date:1995-05-24
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The active center of a mammalian alpha-amylase. Structure of the complex of a pancreatic alpha-amylase with a carbohydrate inhibitor refined to 2.2-A resolution.
Biochemistry, 33, 1994
1B12
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BU of 1b12 by Molmil
CRYSTAL STRUCTURE OF TYPE 1 SIGNAL PEPTIDASE FROM ESCHERICHIA COLI IN COMPLEX WITH A BETA-LACTAM INHIBITOR
Descriptor: PHOSPHATE ION, SIGNAL PEPTIDASE I, prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
Authors:Paetzel, M, Dalbey, R, Strynadka, N.C.J.
Deposit date:1999-11-24
Release date:1999-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of a bacterial signal peptidase in complex with a beta-lactam inhibitor.
Nature, 396, 1998
4Q27
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BU of 4q27 by Molmil
Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine
Descriptor: 3-O-prop-2-yn-1-yl-beta-D-galactopyranose-(1-4)-prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside, Galectin-1, SULFATE ION
Authors:Grimm, C, Bertleff-Zieschang, N.
Deposit date:2014-04-07
Release date:2015-10-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine
To be Published
7BLX
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BU of 7blx by Molmil
Photosystem I of a temperature sensitive mutant Chlamydomonas reinhardtii
Descriptor: (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Nelson, N.
Deposit date:2021-01-19
Release date:2021-12-15
Method:ELECTRON MICROSCOPY (3.15 Å)
Cite:Dimeric and high-resolution structures of Chlamydomonas Photosystem I from a temperature-sensitive Photosystem II mutant
Commun Biol, 4, 2021
2KTD
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BU of 2ktd by Molmil
Solution structure of mouse lipocalin-type prostaglandin D synthase / substrate analog (U-46619) complex
Descriptor: (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid, Prostaglandin-H2 D-isomerase
Authors:Shimamoto, S, Maruo, H, Yoshida, T, Kato, N, Ohkubo, T.
Deposit date:2010-01-27
Release date:2011-02-02
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution Structure of Lipocalin-type Prostaglandin D synthase / Substrate analog complex reveals Open-Closed Conformational Change required for Substrate Recognition
To be Published
5WIS
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BU of 5wis by Molmil
Crystal structure of the Thermus thermophilus 70S ribosome in complex with methymycin and bound to mRNA and A-, P- and E-site tRNAs at 2.7A resolution
Descriptor: (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside, 16S Ribosomal RNA, 23S ribosomal RNA, ...
Authors:Almutairi, M.M, Svetlov, M.S, Hansen, D.A, Khabibullina, N.F, Klepacki, D, Kang, H.Y, Sherman, D.H, Vazquez-Laslop, N, Polikanov, Y.S, Mankin, A.S.
Deposit date:2017-07-20
Release date:2018-02-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins.
Nucleic Acids Res., 45, 2017
7A4P
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BU of 7a4p by Molmil
Structure of small high-light grown Chlorella ohadii photosystem I
Descriptor: (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, (3R)-beta,beta-caroten-3-ol, ...
Authors:Caspy, I, Nelson, N, Nechushtai, R, Shkolnisky, Y, Neumann, E.
Deposit date:2020-08-20
Release date:2021-07-28
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Cryo-EM photosystem I structure reveals adaptation mechanisms to extreme high light in Chlorella ohadii.
Nat.Plants, 7, 2021
8HW1
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BU of 8hw1 by Molmil
Far-red light-harvesting complex of Antarctic alga Prasiola crispa
Descriptor: (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, CHLOROPHYLL A, ...
Authors:Kosugi, M, Kawasaki, M, Shibata, Y, Moriya, T, Adachi, N, Senda, T.
Deposit date:2022-12-28
Release date:2023-01-18
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (3.13 Å)
Cite:Uphill energy transfer mechanism for photosynthesis in an Antarctic alga.
Nat Commun, 14, 2023
5WIT
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BU of 5wit by Molmil
Crystal structure of the Thermus thermophilus 70S ribosome in complex with pikromycin and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution
Descriptor: (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside, 16S Ribosomal RNA, 23S Ribosomal RNA, ...
Authors:Almutairi, M.M, Svetlov, M.S, Hansen, D.A, Khabibullina, N.F, Klepacki, D, Kang, H.Y, Sherman, D.H, Vazquez-Laslop, N, Polikanov, Y.S, Mankin, A.S.
Deposit date:2017-07-20
Release date:2018-02-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins.
Nucleic Acids Res., 45, 2017
7BGI
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BU of 7bgi by Molmil
Photosystem I of a temperature sensitive mutant Chlamydomonas reinhardtii
Descriptor: (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Nelson, N.
Deposit date:2021-01-07
Release date:2021-12-08
Last modified:2021-12-15
Method:ELECTRON MICROSCOPY (2.54 Å)
Cite:Dimeric and high-resolution structures of Chlamydomonas Photosystem I from a temperature-sensitive Photosystem II mutant
Commun Biol, 4, 2021
2JIW
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BU of 2jiw by Molmil
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with 2- Acetylamino-2-deoxy-1-epivalienamine
Descriptor: N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE, O-GLCNACASE BT_4395
Authors:Dennis, R.J, Davies, G.J.
Deposit date:2007-07-02
Release date:2007-08-07
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A 1-Acetamido Derivative of 6-Epi-Valienamine: An Inhibitor of a Diverse Group of Beta-N-Acetylglucosaminidases.
Org.Biomol.Chem., 5, 2007
4ELF
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BU of 4elf by Molmil
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase
Descriptor: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one, CALCIUM ION, CHLORIDE ION, ...
Authors:Bourne, C.R, Barrow, W.W.
Deposit date:2012-04-10
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.
Biochim.Biophys.Acta, 1834, 2013

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