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3HLO
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BU of 3hlo by Molmil
Crystal structure of chemically synthesized 'covalent dimer' [Gly51/D-Ala51']HIV-1 protease
Descriptor: 'covalent dimer' [Gly51/D-Ala51'] HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
Authors:Torbeev, V.Y, Kent, S.B.H.
Deposit date:2009-05-27
Release date:2011-07-27
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
5W49
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BU of 5w49 by Molmil
The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor
Descriptor: (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ...
Authors:Dougan, D.R, Lawson, J.D, Lane, W.
Deposit date:2017-06-09
Release date:2017-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
5W4B
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BU of 5w4b by Molmil
The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ...
Authors:Dougan, D.R, Lawson, J.D, Lane, W.
Deposit date:2017-06-09
Release date:2017-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
1CSH
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BU of 1csh by Molmil
A very short hydrogen bond provides only moderate stabilization of an enzyme: inhibitor complex of citrate synthase
Descriptor: AMIDOCARBOXYMETHYLDETHIA COENZYME *A, CITRATE SYNTHASE, OXALOACETATE ION
Authors:Usher, K.C, Remington, S.J.
Deposit date:1994-03-07
Release date:1994-04-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A very short hydrogen bond provides only moderate stabilization of an enzyme-inhibitor complex of citrate synthase.
Biochemistry, 33, 1994
7DPJ
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BU of 7dpj by Molmil
H-Ras Q61L in complex with GppNHp (state 1) after structural transition by humidity control
Descriptor: CALCIUM ION, GTPase HRas, MAGNESIUM ION, ...
Authors:Taniguchi, H, Matsumoto, S, Miyamoto, R, Kawamura, T, Kumasaka, T, Kataoka, T.
Deposit date:2020-12-19
Release date:2021-07-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.976 Å)
Cite:Oncogenic mutations Q61L and Q61H confer active form-like structural features to the inactive state (state 1) conformation of H-Ras protein.
Biochem.Biophys.Res.Commun., 565, 2021
7DPH
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BU of 7dph by Molmil
H-Ras Q61H in complex with GppNHp (state 1) after structural transition by humidity control
Descriptor: GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Taniguchi, H, Matsumoto, S, Kawamura, T, Kumasaka, T, Kataoka, T.
Deposit date:2020-12-19
Release date:2021-07-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Oncogenic mutations Q61L and Q61H confer active form-like structural features to the inactive state (state 1) conformation of H-Ras protein.
Biochem.Biophys.Res.Commun., 565, 2021
5XEM
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BU of 5xem by Molmil
Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum in complex with L-lanthionine-PLP Schiff base
Descriptor: (2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 2-(2-METHOXYETHOXY)ETHANOL, ...
Authors:Kezuka, Y, Yoshida, Y, Nonaka, T.
Deposit date:2017-04-05
Release date:2018-04-11
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum in complex with L-lanthionine-PLP Schiff base
To Be Published
5XEO
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BU of 5xeo by Molmil
Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum
Descriptor: ACETATE ION, CALCIUM ION, Cysteine synthase, ...
Authors:Kezuka, Y, Yoshida, Y, Nonaka, T.
Deposit date:2017-04-05
Release date:2018-04-11
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum
To Be Published
5XEN
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BU of 5xen by Molmil
Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum in complex with L-serine-PLP Schiff base
Descriptor: ACETATE ION, CALCIUM ION, Cysteine synthase, ...
Authors:Kezuka, Y, Yoshida, Y, Nonaka, T.
Deposit date:2017-04-05
Release date:2018-04-11
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal structure of a hydrogen sulfide-producing enzyme (Fn1220) from Fusobacterium nucleatum in complex with L-serine-PLP Schiff base
To Be Published
8IJN
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BU of 8ijn by Molmil
Bovine Heart Cytochrome c Oxidase in the Nitric Oxide-Bound Fully Reduced State at 100 K
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
Authors:Tsukihara, T, Shimada, A, Muramoto, K.
Deposit date:2023-02-27
Release date:2023-04-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bovine cytochrome c oxidase structures enable O2 reduction with minimization of reactive oxygens and provide a proton-pumping gate.
Proc.Natl.Acad.Sci.USA, 107, 2010
4OI8
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BU of 4oi8 by Molmil
RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
Descriptor: 5'-D(*CP*CP*AP*TP*GP*AP*CP*TP*GP*TP*AP*GP*GP*AP*AP*AP*CP*TP*CP*TP*AP*GP*A)-3', 5'-D(*CP*TP*CP*TP*AP*GP*AP*GP*TP*TP*TP*CP*CP*TP*AP*CP*AP*GP*TP*CP*AP*TP*G)-3', Advanced glycosylation end product-specific receptor
Authors:Jin, T, Jiang, J, Xiao, T.
Deposit date:2014-01-19
Release date:2014-04-30
Method:X-RAY DIFFRACTION (3.101 Å)
Cite:RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
4OI7
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BU of 4oi7 by Molmil
RAGE recognizes nucleic acids and promotes inflammatory responses to DNA
Descriptor: 1,2-ETHANEDIOL, 5'-D(*CP*AP*CP*GP*TP*TP*CP*GP*TP*AP*GP*CP*AP*TP*CP*GP*TP*TP*GP*CP*AP*G)-3', 5'-D(*CP*TP*GP*CP*AP*AP*CP*GP*AP*TP*GP*CP*TP*AP*CP*GP*AP*AP*CP*GP*TP*G)-3', ...
Authors:Jin, T, Jiang, J, Xiao, T.
Deposit date:2014-01-19
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.104 Å)
Cite:RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
1RDB
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BU of 1rdb by Molmil
CRYSTAL STRUCTURES OF RIBONUCLEASE HI ACTIVE SITE MUTANTS FROM ESCHERICHIA COLI
Descriptor: RIBONUCLEASE H
Authors:Katayanagi, K, Morikawa, K.
Deposit date:1993-06-23
Release date:1993-10-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of ribonuclease HI active site mutants from Escherichia coli.
J.Biol.Chem., 268, 1993
1RDD
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BU of 1rdd by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI RNASE HI IN COMPLEX WITH MG2+ AT 2.8 ANGSTROMS RESOLUTION: PROOF FOR A SINGLE MG2+ SITE
Descriptor: MAGNESIUM ION, RIBONUCLEASE H
Authors:Katayanagi, K, Morikawa, K.
Deposit date:1993-06-23
Release date:1993-10-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of Escherichia coli RNase HI in complex with Mg2+ at 2.8 A resolution: proof for a single Mg(2+)-binding site.
Proteins, 17, 1993
1RDC
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BU of 1rdc by Molmil
CRYSTAL STRUCTURES OF RIBONUCLEASE HI ACTIVE SITE MUTANTS FROM ESCHERICHIA COLI
Descriptor: RIBONUCLEASE H
Authors:Katayanagi, K, Morikawa, K.
Deposit date:1993-06-23
Release date:1993-10-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of ribonuclease HI active site mutants from Escherichia coli.
J.Biol.Chem., 268, 1993
1RDA
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BU of 1rda by Molmil
CRYSTAL STRUCTURES OF RIBONUCLEASE HI ACTIVE SITE MUTANTS FROM ESCHERICHIA COLI
Descriptor: RIBONUCLEASE H
Authors:Katayanagi, K, Morikawa, K.
Deposit date:1993-06-23
Release date:1993-10-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structures of ribonuclease HI active site mutants from Escherichia coli.
J.Biol.Chem., 268, 1993
1TCH
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BU of 1tch by Molmil
STRUCTURE-ACTIVITY RELATIONSHIPS OF MU-CONOTOXIN GIIIA: STRUCTURE DETERMINATION OF ACTIVE AND INACTIVE SODIUM CHANNEL BLOCKER PEPTIDES BY NMR AND SIMULATED ANNEALING CALCULATIONS
Descriptor: MU-CONOTOXIN GIIIA
Authors:Lancelin, J.-M, Kohda, D, Inagaki, F.
Deposit date:1992-12-12
Release date:1994-01-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure-activity relationships of mu-conotoxin GIIIA: structure determination of active and inactive sodium channel blocker peptides by NMR and simulated annealing calculations.
Biochemistry, 31, 1992
1TCG
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BU of 1tcg by Molmil
STRUCTURE-ACTIVITY RELATIONSHIPS OF MU-CONOTOXIN GIIIA: STRUCTURE DETERMINATION OF ACTIVE AND INACTIVE SODIUM CHANNEL BLOCKER PEPTIDES BY NMR AND SIMULATED ANNEALING CALCULATIONS
Descriptor: MU-CONOTOXIN GIIIA
Authors:Kohda, D, Lancelin, J.-M, Inagaki, F, Wakamatsu, K.
Deposit date:1992-12-12
Release date:1994-01-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure-activity relationships of mu-conotoxin GIIIA: structure determination of active and inactive sodium channel blocker peptides by NMR and simulated annealing calculations.
Biochemistry, 31, 1992
1TCK
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BU of 1tck by Molmil
STRUCTURE-ACTIVITY RELATIONSHIPS OF MU-CONOTOXIN GIIIA: STRUCTURE DETERMINATION OF ACTIVE AND INACTIVE SODIUM CHANNEL BLOCKER PEPTIDES BY NMR AND SIMULATED ANNEALING CALCULATIONS
Descriptor: MU-CONOTOXIN GIIIA
Authors:Lancelin, J.-M, Kohda, D, Inagaki, F.
Deposit date:1992-12-12
Release date:1994-01-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure-activity relationships of mu-conotoxin GIIIA: structure determination of active and inactive sodium channel blocker peptides by NMR and simulated annealing calculations.
Biochemistry, 31, 1992
3NXE
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BU of 3nxe by Molmil
X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with MVT-101 inhibitor
Descriptor: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, SULFATE ION, protease covalent dimer
Authors:Torbeev, V.Y, Kent, S.B.H.
Deposit date:2010-07-13
Release date:2011-11-02
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
1LNA
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BU of 1lna by Molmil
A STRUCTURAL ANALYSIS OF METAL SUBSTITUTIONS IN THERMOLYSIN
Descriptor: CALCIUM ION, COBALT (II) ION, DIMETHYL SULFOXIDE, ...
Authors:Holland, D.R, Hausrath, A.C, Juers, D, Matthews, B.W.
Deposit date:1994-05-13
Release date:1995-05-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural analysis of zinc substitutions in the active site of thermolysin.
Protein Sci., 4, 1995
1LNC
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BU of 1lnc by Molmil
A STRUCTURAL ANALYSIS OF METAL SUBSTITUTIONS IN THERMOLYSIN
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, LYSINE, ...
Authors:Holland, D.R, Hausrath, A.C, Juers, D, Matthews, B.W.
Deposit date:1994-05-13
Release date:1995-05-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural analysis of zinc substitutions in the active site of thermolysin.
Protein Sci., 4, 1995
1LND
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BU of 1lnd by Molmil
A STRUCTURAL ANALYSIS OF METAL SUBSTITUTIONS IN THERMOLYSIN
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, LYSINE, ...
Authors:Holland, D.R, Hausrath, A.C, Juers, D, Matthews, B.W.
Deposit date:1994-05-13
Release date:1995-05-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural analysis of zinc substitutions in the active site of thermolysin.
Protein Sci., 4, 1995
3WYM
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BU of 3wym by Molmil
Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Descriptor: 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Oki, H, Hayano, Y.
Deposit date:2014-09-01
Release date:2014-11-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
3WYK
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BU of 3wyk by Molmil
Crystal structure of the catalytic domain of PDE10A complexed with 3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one
Descriptor: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Oki, H, Hayano, Y.
Deposit date:2014-09-01
Release date:2014-11-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014

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