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4E1O
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BU of 4e1o by Molmil
Human histidine decarboxylase complex with Histidine methyl ester (HME)
Descriptor: HISTIDINE-METHYL-ESTER, Histidine decarboxylase, PYRIDOXAL-5'-PHOSPHATE
Authors:Komori, H, Nitta, Y, Ueno, H, Higuchi, Y.
Deposit date:2012-03-06
Release date:2012-07-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural study reveals that Ser-354 determines substrate specificity on human histidine decarboxylase
J.Biol.Chem., 287, 2012
7L1S
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BU of 7l1s by Molmil
PS3 F1-ATPase Pi-bound Dwell
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ATP synthase subunit alpha, ...
Authors:Sobti, M, Ueno, H, Noji, H, Stewart, A.G.
Deposit date:2020-12-15
Release date:2021-07-21
Last modified:2021-09-01
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:The six steps of the complete F 1 -ATPase rotary catalytic cycle.
Nat Commun, 12, 2021
7L1Q
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BU of 7l1q by Molmil
PS3 F1-ATPase Binding/TS Dwell
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ...
Authors:Sobti, M, Ueno, H, Noji, H, Stewart, A.G.
Deposit date:2020-12-15
Release date:2021-07-21
Last modified:2021-09-01
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:The six steps of the complete F 1 -ATPase rotary catalytic cycle.
Nat Commun, 12, 2021
7L1R
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BU of 7l1r by Molmil
PS3 F1-ATPase Hydrolysis Dwell
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ...
Authors:Sobti, M, Ueno, H, Noji, H, Stewart, A.G.
Deposit date:2020-12-15
Release date:2021-07-21
Last modified:2021-09-01
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:The six steps of the complete F 1 -ATPase rotary catalytic cycle.
Nat Commun, 12, 2021
8SPX
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BU of 8spx by Molmil
PS3 F1 Rotorless, high ATP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase subunit alpha, ...
Authors:Sobti, M, Stewart, A.G.
Deposit date:2023-05-03
Release date:2024-01-24
Last modified:2024-01-31
Method:ELECTRON MICROSCOPY (2.95 Å)
Cite:The series of conformational states adopted by rotorless F 1 -ATPase during its hydrolysis cycle.
Structure, 2024
8SPV
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BU of 8spv by Molmil
PS3 F1 Rotorless, no ATP
Descriptor: ATP synthase subunit alpha, ATP synthase subunit beta
Authors:Sobti, M, Stewart, A.G.
Deposit date:2023-05-03
Release date:2024-01-24
Last modified:2024-01-31
Method:ELECTRON MICROSCOPY (3.06 Å)
Cite:The series of conformational states adopted by rotorless F 1 -ATPase during its hydrolysis cycle.
Structure, 2024
8SPW
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BU of 8spw by Molmil
PS3 F1 Rotorless, low ATP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase subunit alpha, ...
Authors:Sobti, M, Stewart, A.G.
Deposit date:2023-05-03
Release date:2024-01-24
Last modified:2024-01-31
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:The series of conformational states adopted by rotorless F 1 -ATPase during its hydrolysis cycle.
Structure, 2024
4YVF
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BU of 4yvf by Molmil
Structure of S-adenosyl-L-homocysteine hydrolase
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide, Adenosylhomocysteinase
Authors:Akiko, K.
Deposit date:2015-03-20
Release date:2015-11-25
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and structural analyses of S-adenosyl-L-homocysteine hydrolase inhibitors based on non-adenosine analogs.
Bioorg.Med.Chem., 23, 2015
5U7L
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BU of 5u7l by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7I
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BU of 5u7i by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7J
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BU of 5u7j by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7D
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BU of 5u7d by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7K
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BU of 5u7k by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
1DAA
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BU of 1daa by Molmil
CRYSTALLOGRAPHIC STRUCTURE OF D-AMINO ACID AMINOTRANSFERASE COMPLEXED WITH PYRIDOXAL-5'-PHOSPHATE
Descriptor: D-AMINO ACID AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Sugio, S, Peisach, D, Ringe, D.
Deposit date:1995-06-09
Release date:1995-09-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal structure of a D-amino acid aminotransferase: how the protein controls stereoselectivity.
Biochemistry, 34, 1995
5KBY
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BU of 5kby by Molmil
Crystal structure of dipeptidyl peptidase IV in complex with SYR-472
Descriptor: 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Skene, R.J, Jennings, A.J.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism.
Plos One, 11, 2016
3ARN
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BU of 3arn by Molmil
Human dUTPase in complex with novel uracil derivative
Descriptor: Deoxyuridine 5'-triphosphate nucleotidohydrolase, MAGNESIUM ION, N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
Authors:Chong, K.T, Miyahara, S, Miyakoshi, H, Fukuoka, M.
Deposit date:2010-12-03
Release date:2010-12-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors
J.Med.Chem., 55, 2012
3ARA
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BU of 3ara by Molmil
Discovery of Novel Uracil Derivatives as Potent Human dUTPase Inhibitors
Descriptor: 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione, Deoxyuridine 5'-triphosphate nucleotidohydrolase, MAGNESIUM ION
Authors:Chong, K.T, Miyakoshi, H, Miyahara, S, Fukuoka, M.
Deposit date:2010-11-25
Release date:2010-12-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis and discovery of N-carbonylpyrrolidine- or N-sulfonylpyrrolidine-containing uracil derivatives as potent human deoxyuridine triphosphatase inhibitors
J.Med.Chem., 55, 2012
7Y5A
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BU of 7y5a by Molmil
Cryo-EM structure of the Mycolicibacterium smegmatis F1-ATPase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ...
Authors:Wong, C.F, Saw, W.-G, Grueber, G.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-01-11
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural Elements Involved in ATP Hydrolysis Inhibition and ATP Synthesis of Tuberculosis and Nontuberculous Mycobacterial F-ATP Synthase Decipher New Targets for Inhibitors.
Antimicrob.Agents Chemother., 66, 2022
7Y5C
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BU of 7y5c by Molmil
Cryo-EM structure of F-ATP synthase from Mycolicibacterium smegmatis (rotational state 2)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Saw, W.-G, Wong, C.F, Grueber, G.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-01-11
Method:ELECTRON MICROSCOPY (4.7 Å)
Cite:Structural Elements Involved in ATP Hydrolysis Inhibition and ATP Synthesis of Tuberculosis and Nontuberculous Mycobacterial F-ATP Synthase Decipher New Targets for Inhibitors.
Antimicrob.Agents Chemother., 66, 2022
7Y5D
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BU of 7y5d by Molmil
Cryo-EM structure of F-ATP synthase from Mycolicibacterium smegmatis (rotational state 3) (backbone)
Descriptor: ATP synthase epsilon chain, ATP synthase gamma chain, ATP synthase subunit a, ...
Authors:Saw, W.-G, Wong, C.F, Grueber, G.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-01-11
Method:ELECTRON MICROSCOPY (7.3 Å)
Cite:Structural Elements Involved in ATP Hydrolysis Inhibition and ATP Synthesis of Tuberculosis and Nontuberculous Mycobacterial F-ATP Synthase Decipher New Targets for Inhibitors.
Antimicrob.Agents Chemother., 66, 2022
7Y5B
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BU of 7y5b by Molmil
Cryo-EM structure of F-ATP synthase from Mycolicibacterium smegmatis (rotational state 1)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Saw, W.-G, Wong, C.F, Grueber, G.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-01-11
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Structural Elements Involved in ATP Hydrolysis Inhibition and ATP Synthesis of Tuberculosis and Nontuberculous Mycobacterial F-ATP Synthase Decipher New Targets for Inhibitors.
Antimicrob.Agents Chemother., 66, 2022
7VBV
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BU of 7vbv by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7
Descriptor: ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
Deposit date:2021-09-01
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
7VBX
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BU of 7vbx by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20
Descriptor: (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ...
Authors:Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
Deposit date:2021-09-01
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
7VBU
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BU of 7vbu by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5
Descriptor: 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ...
Authors:Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T.
Deposit date:2021-09-01
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021

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PDB entries from 2024-03-27

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