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6CEX
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BU of 6cex by Molmil
Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin in complex with small molecule N-Cyclohexyltaurine
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:wilson, I.A, Kadam, R.U.
Deposit date:2018-02-12
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A small-molecule fragment that emulates binding of receptor and broadly neutralizing antibodies to influenza A hemagglutinin.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6CF5
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BU of 6cf5 by Molmil
Crystal structure of the A/Viet Nam/1203/2004(H5N1) influenza virus hemagglutinin in complex with small molecule N-Cyclohexyltaurine
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wilson, I.A, Kadam, R.U.
Deposit date:2018-02-13
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:A small-molecule fragment that emulates binding of receptor and broadly neutralizing antibodies to influenza A hemagglutinin.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
1INW
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BU of 1inw by Molmil
A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES
Descriptor: (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:White, C.L, Janakiraman, M.N, Laver, W.G, Philippon, C, Vasella, A, Air, G.M, Luo, M.
Deposit date:1994-09-26
Release date:1995-02-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies.
J.Mol.Biol., 245, 1995
1INY
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BU of 1iny by Molmil
A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES
Descriptor: (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:White, C.L, Janakiraman, M.N, Laver, W.G, Philippon, C, Vasella, A, Air, G.M, Luo, M.
Deposit date:1994-09-26
Release date:1995-02-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies.
J.Mol.Biol., 245, 1995
1INX
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BU of 1inx by Molmil
A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES
Descriptor: (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:White, C.L, Janakiraman, M.N, Laver, W.G, Philippon, C, Vasella, A, Air, G.M, Luo, M.
Deposit date:1994-09-26
Release date:1995-02-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies.
J.Mol.Biol., 245, 1995
2VSU
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BU of 2vsu by Molmil
A ternary complex of Hydroxycinnamoyl-CoA Hydratase-Lyase (HCHL) with acetyl-Coenzyme A and vanillin gives insights into substrate specificity and mechanism.
Descriptor: 4-hydroxy-3-methoxybenzaldehyde, ACETYL COENZYME *A, P-HYDROXYCINNAMOYL COA HYDRATASE/LYASE
Authors:Bennett, J.P, Bertin, L.M, Brzozowski, A.M, Walton, N.J, Grogan, G.
Deposit date:2008-04-29
Release date:2008-05-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Ternary Complex of Hydroxycinnamoyl-Coa Hydratase-Lyase (Hchl) with Acetyl-Coa and Vanillin Gives Insights Into Substrate Specificity and Mechanism.
Biochem.J., 414, 2008
2DND
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BU of 2dnd by Molmil
A BIFURCATED HYDROGEN-BONDED CONFORMATION IN THE D(A.T) BASE PAIRS OF THE DNA DODECAMER D(CGCAAATTTGCG) AND ITS COMPLEX WITH DISTAMYCIN
Descriptor: DISTAMYCIN A, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3')
Authors:Coll, M, Frederick, C.A, Wang, A.H.-J, Rich, A.
Deposit date:1988-08-29
Release date:1989-01-09
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A bifurcated hydrogen-bonded conformation in the d(A.T) base pairs of the DNA dodecamer d(CGCAAATTTGCG) and its complex with distamycin.
Proc.Natl.Acad.Sci.USA, 84, 1987
2SCU
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BU of 2scu by Molmil
A detailed description of the structure of Succinyl-COA synthetase from Escherichia coli
Descriptor: COENZYME A, PROTEIN (SUCCINYL-COA LIGASE), SULFATE ION
Authors:Fraser, M.E, Wolodko, W.T, James, M.N.G, Bridger, W.A.
Deposit date:1998-09-24
Release date:1999-08-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A detailed structural description of Escherichia coli succinyl-CoA synthetase.
J.Mol.Biol., 285, 1999
1BBB
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BU of 1bbb by Molmil
A THIRD QUATERNARY STRUCTURE OF HUMAN HEMOGLOBIN A AT 1.7-ANGSTROMS RESOLUTION
Descriptor: CARBON MONOXIDE, HEMOGLOBIN A (CARBONMONOXY) (ALPHA CHAIN), HEMOGLOBIN A (CARBONMONOXY) (BETA CHAIN), ...
Authors:Arnone, A, Silva, M.M.
Deposit date:1992-04-29
Release date:1993-10-31
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A third quaternary structure of human hemoglobin A at 1.7-A resolution.
J.Biol.Chem., 267, 1992
5KTJ
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BU of 5ktj by Molmil
Crystal structure of Pistol, a class of self-cleaving ribozyme
Descriptor: COBALT HEXAMMINE(III), MAGNESIUM ION, Pistol (50-MER), ...
Authors:Nguyen, L.A, Wang, J, Steitz, T.A.
Deposit date:2016-07-11
Release date:2016-10-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structure of Pistol, a class of self-cleaving ribozyme.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6DTI
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BU of 6dti by Molmil
Structure of the Thermus thermophilus 30S ribosomal subunit complexed with an unmodifed anticodon stem loop (ASL) of Escherichia coli transfer RNA Arginine 2 (TRNAARG2) bound to an mRNA with an CGU-codon in the A-site and paromomycin
Descriptor: 16s rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ...
Authors:Cantara, W.A, DeMirci, H, Agris, P.F.
Deposit date:2018-06-16
Release date:2019-04-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.54 Å)
Cite:A Structural Basis for Restricted Codon Recognition Mediated by 2-thiocytidine in tRNA Containing a Wobble Position Inosine.
J.Mol.Biol., 432, 2020
6RV3
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BU of 6rv3 by Molmil
Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 1000493
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, DECYL-BETA-D-MALTOPYRANOSIDE, ...
Authors:Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC)
Deposit date:2019-05-30
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A lower X-gate in TASK channels traps inhibitors within the vestibule.
Nature, 582, 2020
6RV4
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BU of 6rv4 by Molmil
Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 2341237
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, POTASSIUM ION, ...
Authors:Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC)
Deposit date:2019-05-30
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:A lower X-gate in TASK channels traps inhibitors within the vestibule.
Nature, 582, 2020
5JTE
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BU of 5jte by Molmil
Cryo-EM structure of an ErmBL-stalled ribosome in complex with A-, P-, and E-tRNA
Descriptor: 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ...
Authors:Arenz, S, Bock, L.V, Graf, M, Innis, C.A, Beckmann, R, Grubmueller, H, Vaiana, A.C, Wilson, D.N.
Deposit date:2016-05-09
Release date:2016-07-20
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest.
Nat Commun, 7, 2016
5SFI
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BU of 5sfi by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFD
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BU of 5sfd by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SE3
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BU of 5se3 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
Descriptor: 2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SE7
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BU of 5se7 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide
Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SF7
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BU of 5sf7 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5-one
Descriptor: (10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFH
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BU of 5sfh by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with N-cyclopropyl-5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-N,1-dimethyl-1,2,4-triazol-3-amine
Descriptor: MAGNESIUM ION, N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFS
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BU of 5sfs by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFT
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BU of 5sft by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFY
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BU of 5sfy by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[(E)-2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SER
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BU of 5ser by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-fluoroethyl)-4-N,2-dimethyl-3-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide
Descriptor: MAGNESIUM ION, N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFP
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BU of 5sfp by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
Descriptor: (8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-12
Last modified:2022-11-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022

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