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8PNE
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BU of 8pne by Molmil
E.coli YihX Wild Type Apo
Descriptor: Alpha-D-glucose 1-phosphate phosphatase YihX, CALCIUM ION, CHLORIDE ION, ...
Authors:Zappala, D, Baumann, P, Jin, Y.
Deposit date:2023-06-30
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Apo structure of E.coli YihX Wild Type
To Be Published
8S3R
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BU of 8s3r by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7
Descriptor: 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Pala, D, Bruno, P, Capelli, A.M, Biagetti, M.
Deposit date:2024-02-20
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation.
J.Med.Chem., 67, 2024
8BCY
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BU of 8bcy by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 13
Descriptor: 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Pala, D, Mazzucato, R, Capelli, A.M, Rancati, F, Biagetti, M.
Deposit date:2022-10-17
Release date:2023-05-10
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Application of an "inhalation by design" approach to the identification and in-vitro evaluation of novel purine based PI3K delta inhibitors.
Eur.J.Med.Chem., 254, 2023
8PNO
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BU of 8pno by Molmil
The MgF3(H2O) transition state analog complex of E. coli YihX
Descriptor: 1,2-ETHANEDIOL, Alpha-D-glucose 1-phosphate phosphatase YihX, CALCIUM ION, ...
Authors:Baumann, P, Zappala, D, Jin, Y.
Deposit date:2023-06-30
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MgF3(H2O)- transition state analog complex of E. coli YihX
To Be Published
6AZJ
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BU of 6azj by Molmil
Crystal Structure of human NAMPT in complex with NVP-LQN520
Descriptor: (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Weihofen, W.A, Thigale, S.
Deposit date:2017-09-11
Release date:2018-09-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
6B75
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BU of 6b75 by Molmil
Crystal Structure of human NAMPT in complex with NVP-LOQ594
Descriptor: 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide, Nicotinamide phosphoribosyltransferase
Authors:Weihofen, W.A, Thigale, S.
Deposit date:2017-10-03
Release date:2018-10-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
6ATB
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BU of 6atb by Molmil
Crystal Structure of human NAMPT in complex with NVP-LOD812
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea, ...
Authors:Weihofen, W.A, Thigale, S.
Deposit date:2017-08-28
Release date:2018-09-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
6B76
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BU of 6b76 by Molmil
Crystal Structure of human NAMPT in complex with NVP-LVR596
Descriptor: (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Weihofen, W.A, Thigale, S.
Deposit date:2017-10-03
Release date:2018-10-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
To Be Published
4M3M
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BU of 4m3m by Molmil
Influenza Neuraminidase in complex with a stereomutated analogue of Oseltamivir carboxylate
Descriptor: (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Kerry, P.S.
Deposit date:2013-08-06
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis, structure and inhibitory activity of a stereoisomer of oseltamivir carboxylate.
Org.Biomol.Chem., 12, 2014
4U9R
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BU of 4u9r by Molmil
Structure of the N-terminal Extension from Cupriavidus metallidurans CzcP
Descriptor: 3,3',3''-phosphanetriyltripropanoic acid, CADMIUM ION, CzcP cation efflux P1-ATPase
Authors:Smith, A.T, Rosenzweig, A.C.
Deposit date:2014-08-06
Release date:2015-07-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:A new metal binding domain involved in cadmium, cobalt and zinc transport.
Nat.Chem.Biol., 11, 2015
7NRJ
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BU of 7nrj by Molmil
Crystal Structure of a Class D carbapenemase complexed with iodide
Descriptor: 1-BUTANOL, Beta-lactamase, GLYCEROL, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-03-04
Release date:2022-03-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O5T
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BU of 7o5t by Molmil
Crystal Structure of a Class D Carbapenemase Complexed with Bromide
Descriptor: BROMIDE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-04-09
Release date:2022-04-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O5N
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BU of 7o5n by Molmil
Crystal Structure of a Class D carbapenemase complexed with Avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1-BUTANOL, Beta-lactamase, ...
Authors:Zhou, Q, Zhang, Z, He, Y, Jin, Y.
Deposit date:2021-04-09
Release date:2022-04-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O9N
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BU of 7o9n by Molmil
Crystal Structure of a Class D Carbapenemase Complexed with Bicarbonate
Descriptor: BICARBONATE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-04-16
Release date:2022-05-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PGO
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BU of 7pgo by Molmil
Crystal Structure of a Class D Carbapenemase_R250A
Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-15
Release date:2022-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PFN
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BU of 7pfn by Molmil
Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Imipenem
Descriptor: 1-BUTANOL, Beta-lactamase, Imipenem, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-11
Release date:2022-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PEH
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BU of 7peh by Molmil
Crystal Structure of a Class D Carbapenemase
Descriptor: 1-BUTANOL, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-10
Release date:2022-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PEI
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BU of 7pei by Molmil
Crystal Structure of a Class D carbapenemase_E185A/R186A/R206A
Descriptor: Beta-lactamase, GLYCEROL, SULFATE ION
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-10
Release date:2022-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PEP
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BU of 7pep by Molmil
Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem
Descriptor: (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, 1-BUTANOL, BROMIDE ION, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-11
Release date:2022-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PSF
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BU of 7psf by Molmil
Crystal Structure of a Class D Carbapenemase Complexed with Imipenem
Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-09-23
Release date:2022-10-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PSE
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BU of 7pse by Molmil
Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Oxacillin
Descriptor: (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid, 1-BUTANOL, Beta-lactamase, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-09-23
Release date:2022-10-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7Q14
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BU of 7q14 by Molmil
Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Imipenem
Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-10-18
Release date:2022-11-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
8QNZ
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BU of 8qnz by Molmil
Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem
Descriptor: (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2023-09-27
Release date:2023-11-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
4PI0
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BU of 4pi0 by Molmil
Crystal structure of particulate methane monooxygenase from Methylocystis sp. ATCC 49242 (Rockwell) soaked in copper
Descriptor: COPPER (II) ION, Particulate methane monooxygenase subunit A, Particulate methane monooxygenase subunit B, ...
Authors:Sirajuddin, S, Rosenzweig, A.C.
Deposit date:2014-05-07
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Effects of zinc on particulate methane monooxygenase activity and structure.
J.Biol.Chem., 289, 2014
4PHZ
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BU of 4phz by Molmil
Crystal structure of particulate methane monooxygenase from Methylocystis sp. ATCC 49242 (Rockwell)
Descriptor: (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, COPPER (II) ION, Particulate methane monooxygenase subunit A, ...
Authors:Sirajuddin, S, Rosenzweig, A.C.
Deposit date:2014-05-07
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Effects of zinc on particulate methane monooxygenase activity and structure.
J.Biol.Chem., 289, 2014

 

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數據於2024-08-07公開中

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