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8QVF
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BU of 8qvf by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea, Bifunctional epoxide hydrolase 2
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QVH
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BU of 8qvh by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Bifunctional epoxide hydrolase 2
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QWG
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BU of 8qwg by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: Bifunctional epoxide hydrolase 2, TRIETHYLENE GLYCOL
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-19
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QVL
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BU of 8qvl by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: 2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL, Bifunctional epoxide hydrolase 2, DIMETHYL SULFOXIDE, ...
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QVG
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BU of 8qvg by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: Bifunctional epoxide hydrolase 2, N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QVK
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BU of 8qvk by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: Bifunctional epoxide hydrolase 2, N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QWI
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BU of 8qwi by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: 2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL, Bifunctional epoxide hydrolase 2, SULFATE ION
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-19
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8QVM
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BU of 8qvm by Molmil
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.
Descriptor: Bifunctional epoxide hydrolase 2, TRIETHYLENE GLYCOL
Authors:Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G.
Deposit date:2023-10-18
Release date:2024-08-14
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
8JY1
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BU of 8jy1 by Molmil
Structure of Mangifera Indica Epoxide hydrolase 2
Descriptor: Epoxide hydrolase-2, TETRAETHYLENE GLYCOL
Authors:Bhoite, A.S, Gupta, V.S, Kulkarni, K.A.
Deposit date:2023-07-02
Release date:2024-08-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of Mangifera Indica Epoxide hydrolase 2
To Be Published
8TFW
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BU of 8tfw by Molmil
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, boronic acid-based compound N34 bound
Descriptor: Fluorophosphonate-binding serine hydrolase E, MAGNESIUM ION, [5-(trifluoromethyl)thiophen-2-yl]boronic acid
Authors:Fellner, M.
Deposit date:2023-07-12
Release date:2024-07-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, boronic acid-based compound N34 bound
To Be Published
8SW8
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BU of 8sw8 by Molmil
Crystal Structure of HaloTag7 bound to JF669-HaloTag ligand
Descriptor: 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium, CHLORIDE ION, Haloalkane dehalogenase
Authors:Farrants, H, Schreiter, E.R.
Deposit date:2023-05-17
Release date:2024-06-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A modular chemigenetic calcium indicator for multiplexed in vivo functional imaging
To Be Published
8SBQ
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BU of 8sbq by Molmil
FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, fluorophosphonate JB101 bound
Descriptor: Fluorophosphonate-binding serine hydrolases E, MAGNESIUM ION, ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
Authors:Fellner, M.
Deposit date:2023-04-04
Release date:2024-04-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, fluorophosphonate JB101 bound
To Be Published
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
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
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
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator.
J.Med.Chem., 67, 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
8G48
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BU of 8g48 by Molmil
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
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
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
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
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
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
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
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

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PDB entries from 2024-09-18

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