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8T88
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BU of 8t88 by Molmil
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone JJ004 bound
Descriptor: Fluorophosphonate-binding serine hydrolase E, MAGNESIUM ION, methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
Authors:Fellner, M.
Deposit date:2023-06-22
Release date:2024-03-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Development of Oxadiazolone Activity-Based Probes Targeting FphE for Specific Detection of Staphylococcus aureus Infections.
J.Am.Chem.Soc., 146, 2024
8T87
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BU of 8t87 by Molmil
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 1
Descriptor: Fluorophosphonate-binding serine hydrolase E, MAGNESIUM ION
Authors:Fellner, M.
Deposit date:2023-06-22
Release date:2024-03-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Development of Oxadiazolone Activity-Based Probes Targeting FphE for Specific Detection of Staphylococcus aureus Infections.
J.Am.Chem.Soc., 146, 2024
8SNI
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BU of 8sni by Molmil
Hydroxynitrile Lyase from Hevea brasiliensis with Forty Mutations
Descriptor: (S)-hydroxynitrile lyase, 1,2-ETHANEDIOL, BENZOIC ACID, ...
Authors:Walsh, M.E, Greenberg, L.R, Kazlauskas, R.J, Pierce, C.T, Aihara, H, Evans, R.L, Shi, K.
Deposit date:2023-04-27
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:To be published
To Be Published
8SDD
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BU of 8sdd by Molmil
Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate
Descriptor: Alpha/beta hydrolase fold protein
Authors:Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A.
Deposit date:2023-04-06
Release date:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases.
Febs J., 290, 2023
8SDC
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BU of 8sdc by Molmil
Crystal structure of fluoroacetate dehalogenase Daro3835 apoenzyme
Descriptor: Alpha/beta hydrolase fold protein, CHLORIDE ION
Authors:Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A.
Deposit date:2023-04-06
Release date:2023-09-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases.
Febs J., 290, 2023
8QZD
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BU of 8qzd by Molmil
Soluble epoxide hydrolase in complex with Epoxykinin
Descriptor: 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ...
Authors:Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-10-27
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Soluble epoxide hydrolase in complex with Epoxykinin
To Be Published
8QVI
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BU of 8qvi by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Exploring serial crystallography for drug discovery
To Be Published
8QN0
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BU of 8qn0 by Molmil
Soluble epoxide hydrolase in complex with RK3
Descriptor: (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2
Authors:Kumar, A, Zhu, F, Ehrler, J.M.H, Li, F, Empel, C, Xu, Y, Atodiresei, I, Koenigs, R.M, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-09-25
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Photosensitization enables Pauson-Khand-type reactions with nitrenes.
Science, 383, 2024
8QMZ
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BU of 8qmz by Molmil
Soluble epoxide hydrolase in complex with RK4
Descriptor: (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2
Authors:Kumar, A, Zhu, F, Ehrler, J.M.H, Li, F, Empel, C, Xu, Y, Atodiresei, I, Koenigs, R.M, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-09-25
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Photosensitization enables Pauson-Khand-type reactions with nitrenes.
Science, 383, 2024
8PI1
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BU of 8pi1 by Molmil
Bicyclic INCYPRO Pseudomonas fluorescens esterase
Descriptor: Arylesterase, GLYCEROL, N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide
Authors:Kiehstaller, S, Pearce, N.M, Grossmann, T.N, Hennig, S.
Deposit date:2023-06-20
Release date:2023-11-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Covalent bicyclization of protein complexes yields durable quaternary structures.
Chem, 10, 2024
8OXT
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BU of 8oxt by Molmil
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) H251A VARIANT COMPLEXED WITH N-ACETYLANTHRANILATE AS RESULT OF IN CRYSTALLO TURNOVER OF ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4- OXOQUINALDINE UNDER HYPEROXIC CONDITIONS
Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-(ACETYLAMINO)BENZOIC ACID, GLYCEROL, ...
Authors:Bui, S, Steiner, R.A.
Deposit date:2023-05-02
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Chem Sci, 14, 2023
8OXN
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BU of 8oxn by Molmil
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER NORMOXYC CONDITIONS
Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, GLYCEROL, ...
Authors:Bui, S, Steiner, R.A.
Deposit date:2023-05-02
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Chem Sci, 14, 2023
8ORO
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BU of 8oro by Molmil
CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS
Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, D(-)-TARTARIC ACID, ...
Authors:Bui, S, Steiner, R.A.
Deposit date:2023-04-15
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Chem Sci, 14, 2023
8OOH
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BU of 8ooh by Molmil
Cryo-EM map of the focused refinement of the subfamily III haloalkane dehalogenase from Haloferax mediterranei dimer forming hexameric assembly.
Descriptor: Alpha/beta fold hydrolase
Authors:Polak, M, Novacek, J, Chmelova, K, Marek, M.
Deposit date:2023-04-05
Release date:2023-10-11
Method:ELECTRON MICROSCOPY (7 Å)
Cite:Multimeric structure of a subfamily III haloalkane dehalogenase-like enzyme solved by combination of cryo-EM and x-ray crystallography.
Protein Sci., 32, 2023
8OE2
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BU of 8oe2 by Molmil
Structure of hyperstable haloalkane dehalogenase variant DhaA223
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Marek, M.
Deposit date:2023-03-10
Release date:2024-01-17
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
8JLV
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BU of 8jlv by Molmil
Beneficial flip of substrate orientation enable determine substrate specificity for zearalenone lactone hydrolase
Descriptor: AB hydrolase-1 domain-containing protein
Authors:Xiang, L, Wang, M, Zhang, G, Zhou, J.
Deposit date:2023-06-02
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.998636 Å)
Cite:Beneficial flip of substrate orientation enable determine substrate specificity for zearalenone lactone hydrolase
To Be Published
8IK2
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BU of 8ik2 by Molmil
RhlA exhibits dual thioesterase and acyltransferase activities during rhamnolipid biosynthesis
Descriptor: (3~{S})-3-oxidanyldecanoic acid, 3-(3-hydroxydecanoyloxy)decanoate synthase
Authors:Tang, T, Fu, L.H, Xie, W.H, Luo, Y.Z, Zhang, Y.T, Si, T.
Deposit date:2023-02-28
Release date:2023-11-01
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:RhlA Exhibits Dual Thioesterase and Acyltransferase Activities during Rhamnolipid Biosynthesis
Acs Catalysis, 13, 2023
8HM5
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BU of 8hm5 by Molmil
Epoxide hydrolase from Caballeronia sordidicola PAMC 26510
Descriptor: Epoxide hydrolase
Authors:Hwang, J, Lee, M.J, Do, H, Lee, J.H.
Deposit date:2022-12-02
Release date:2023-12-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structural insights into the distinct substrate preferences of two bacterial epoxide hydrolases.
Int.J.Biol.Macromol., 264, 2024
8HGW
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BU of 8hgw by Molmil
Crystal structure of MehpH in complex with MBP
Descriptor: 1-BUTANOL, Monoalkyl phthalate hydrolase, PHTHALIC ACID
Authors:Zhang, Z.M, Wang, Y.J, Chen, Y.B.
Deposit date:2022-11-15
Release date:2023-03-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.80001163 Å)
Cite:Molecular insights into the catalytic mechanism of plasticizer degradation by a monoalkyl phthalate hydrolase.
Commun Chem, 6, 2023
8HGV
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BU of 8hgv by Molmil
Crystal structure of monoalkyl phthalate hydrolase MehpH
Descriptor: Monoethylhexylphthalate hydrolase
Authors:Zhang, Z.M, Wang, Y.J, Chen, Y.B.
Deposit date:2022-11-15
Release date:2023-03-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.30006242 Å)
Cite:Molecular insights into the catalytic mechanism of plasticizer degradation by a monoalkyl phthalate hydrolase.
Commun Chem, 6, 2023
8HGU
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BU of 8hgu by Molmil
Epoxide hydrolase from Bosea sp. PAMC 26642
Descriptor: Alpha/beta hydrolase
Authors:Lee, M.J, Hwang, J, Do, H, Lee, J.H.
Deposit date:2022-11-15
Release date:2023-11-22
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural insights into the distinct substrate preferences of two bacterial epoxide hydrolases.
Int.J.Biol.Macromol., 264, 2024
8G5U
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BU of 8g5u by Molmil
Crystal structure of TnmK2 complexed with TNM B
Descriptor: TnmK2, methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
Authors:Liu, Y.-C, Gui, C, Shen, B.
Deposit date:2023-02-14
Release date:2023-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.804 Å)
Cite:Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
8G5T
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BU of 8g5t by Molmil
Crystal structure of apo TnmK2
Descriptor: TnmK2
Authors:Liu, Y.-C, Gui, C, Shen, B.
Deposit date:2023-02-14
Release date:2023-10-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.846 Å)
Cite:Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
8G49
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BU of 8g49 by Molmil
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone compound 3 bound
Descriptor: Fluorophosphonate-binding serine hydrolase E, methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
Authors:Fellner, M, Bakker, A.T, Martin, N.I, Stelt, M.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone compound 3 bound
To be published
8G48
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FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, dimeric apo form
Descriptor: Fluorophosphonate-binding serine hydrolase E
Authors:Fellner, M.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, dimeric apo form
To Be Published

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PDB entries from 2024-03-27

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