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3VM8
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BU of 3vm8 by Molmil
Crystal structure of the human APOBEC3C having HIV-1 Vif-binding interface
Descriptor: Probable DNA dC->dU-editing enzyme APOBEC-3C, ZINC ION
Authors:Kitamura, S, Suzuki, A, Watanabe, N, Iwatani, Y.
Deposit date:2011-12-09
Release date:2012-10-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of the human APOBEC3C having HIV-1 Vif-binding interface
To be Published
3VOW
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BU of 3vow by Molmil
Crystal Structure of the Human APOBEC3C having HIV-1 Vif-binding Interface
Descriptor: CHLORIDE ION, Probable DNA dC->dU-editing enzyme APOBEC-3C, ZINC ION
Authors:Kitamura, S, Suzuki, A, Watanabe, N, Iwatani, Y.
Deposit date:2012-02-22
Release date:2012-10-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The APOBEC3C crystal structure and the interface for HIV-1 Vif binding.
Nat.Struct.Mol.Biol., 19, 2012
6UQD
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BU of 6uqd by Molmil
Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule inhibitor
Descriptor: Streptopain, benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
Authors:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2019-10-18
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.
J.Am.Chem.Soc., 142, 2020
6E69
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BU of 6e69 by Molmil
Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments
Descriptor: 2-(fluorosulfonyl)benzene-1-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:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Proc.Natl.Acad.Sci.USA, 116, 2019
6UKD
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BU of 6ukd by Molmil
Co-complex of S. pyogenes 10782 streptopain bound with a nitrile-based specific covalent inhibitor
Descriptor: NITRATE ION, Streptopain, benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
Authors:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2019-10-04
Release date:2020-09-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.589 Å)
Cite:An Irreversible Inhibitor to Probe the Role ofStreptococcus pyogenesCysteine Protease SpeB in Evasion of Host Complement Defenses.
Acs Chem.Biol., 15, 2020
1J18
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BU of 1j18 by Molmil
Crystal Structure of a Beta-Amylase from Bacillus cereus var. mycoides Cocrystallized with Maltose
Descriptor: ACETIC ACID, Beta-amylase, CALCIUM ION, ...
Authors:Miyake, H, Kurisu, G, Kusunoki, M, Nishimura, S, Kitamura, S, Nitta, Y.
Deposit date:2002-12-02
Release date:2003-05-27
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of a Catalytic Site Mutant of beta-Amylase from Bacillus cereus var. mycoides Cocrystallized with Maltopentaose
BIOCHEMISTRY, 42, 2003
1ITC
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BU of 1itc by Molmil
Beta-Amylase from Bacillus cereus var. mycoides Complexed with Maltopentaose
Descriptor: ACETIC ACID, Beta-Amylase, CALCIUM ION, ...
Authors:Miyake, H, Kurisu, G, Kusunoki, M, Nishimura, S, Kitamura, S, Nitta, Y.
Deposit date:2002-01-17
Release date:2003-05-27
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a Catalytic Site Mutant of beta-Amylase from Bacillus cereus var. mycoides Cocrystallized with Maltopentaose
BIOCHEMISTRY, 42, 2003
3WNM
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BU of 3wnm by Molmil
D308A mutant of Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase complexed with isomaltoheptaose
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, ...
Authors:Suzuki, N, Fujimoto, Z, Kim, Y.M, Momma, M, Kishine, N, Suzuki, R, Suzuki, S, Kitamura, S, Kobayashi, M, Kimura, A, Funane, K.
Deposit date:2013-12-10
Release date:2014-02-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural elucidation of the cyclization mechanism of alpha-1,6-glucan by Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase.
J.Biol.Chem., 289, 2014
3WNL
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BU of 3wnl by Molmil
D308A mutant of Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase complexed with isomaltohexaose
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, ...
Authors:Suzuki, N, Fujimoto, Z, Kim, Y.M, Momma, M, Kishine, N, Suzuki, R, Suzuki, S, Kitamura, S, Kobayashi, M, Kimura, A, Funane, K.
Deposit date:2013-12-10
Release date:2014-02-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural elucidation of the cyclization mechanism of alpha-1,6-glucan by Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase.
J.Biol.Chem., 289, 2014
3WNN
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BU of 3wnn by Molmil
D308A mutant of Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase complexed with isomaltooctaose
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, ...
Authors:Suzuki, N, Fujimoto, Z, Kim, Y.M, Momma, M, Kishine, N, Suzuki, R, Suzuki, S, Kitamura, S, Kobayashi, M, Kimura, A, Funane, K.
Deposit date:2013-12-10
Release date:2014-02-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural elucidation of the cyclization mechanism of alpha-1,6-glucan by Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase.
J.Biol.Chem., 289, 2014
3WNP
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BU of 3wnp by Molmil
D308A, F268V, D469Y, A513V, and Y515S quintuple mutant of Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase complexed with isomaltoundecaose
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Cycloisomaltooligosaccharide glucanotransferase, ...
Authors:Suzuki, R, Suzuki, N, Fujimoto, Z, Momma, M, Kimura, K, Kitamura, S, Kimura, A, Funane, K.
Deposit date:2013-12-10
Release date:2014-02-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular engineering of cycloisomaltooligosaccharide glucanotransferase from Bacillus circulans T-3040: structural determinants for the reaction product size and reactivity.
Biochem.J., 467, 2015
5HKB
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BU of 5hkb by Molmil
Crystal structure of the CFTR inhibitory factor Cif bound to the inhibitor KB2115
Descriptor: ACETATE ION, CFTR Inhibitory Factor (Cif), KB2115
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-01-13
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
J.Med.Chem., 59, 2016
5HKA
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BU of 5hka by Molmil
Crystal structure of the CFTR inhibitory factor Cif bound to an amide inhibitor
Descriptor: 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide, CFTR inhibitory factor
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-01-13
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
J.Med.Chem., 59, 2016
5HK9
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BU of 5hk9 by Molmil
Crystal structure of the CFTR inhibitory factor Cif bound to a urea inhibitor
Descriptor: CFTR inhibitory factor, N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-01-13
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
J.Med.Chem., 59, 2016
7DBJ
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BU of 7dbj by Molmil
Crystal structure of human LDHB in complex with NADH, oxamate, and AXKO-0046
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase B chain, ...
Authors:Sogabe, S, Miwa, M.
Deposit date:2020-10-20
Release date:2021-10-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.551 Å)
Cite:Identification of the first highly selective inhibitor of human lactate dehydrogenase B.
Sci Rep, 11, 2021
7DBK
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BU of 7dbk by Molmil
Crystal structure of human LDHB in complex with NADH
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-lactate dehydrogenase B chain
Authors:Sogabe, S, Miwa, M.
Deposit date:2020-10-20
Release date:2021-10-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Identification of the first highly selective inhibitor of human lactate dehydrogenase B.
Sci Rep, 11, 2021
6WCR
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BU of 6wcr by Molmil
Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule F0045(S)
Descriptor: (2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:kadam, R.U, Wilson, I.A.
Deposit date:2020-03-31
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:An influenza A hemagglutinin small-molecule fusion inhibitor identified by a new high-throughput fluorescence polarization screen.
Proc.Natl.Acad.Sci.USA, 117, 2020
6LX2
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BU of 6lx2 by Molmil
Potato D-enzyme complexed with CA26
Descriptor: 4-alpha-glucanotransferase, chloroplastic/amyloplastic, 4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose-(1-4)-4-deoxy-alpha-D-glucopyranose, ...
Authors:Unno, H, Imamura, K.
Deposit date:2020-02-10
Release date:2020-08-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural analysis and reaction mechanism of the disproportionating enzyme (D-enzyme) from potato.
Protein Sci., 29, 2020
6LX1
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BU of 6lx1 by Molmil
Potato D-enzyme complexed with Acarbose
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-1,5-anhydro-D-glucitol, 4-alpha-glucanotransferase, chloroplastic/amyloplastic, ...
Authors:Unno, H, Imamura, K.
Deposit date:2020-02-10
Release date:2020-08-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structural analysis and reaction mechanism of the disproportionating enzyme (D-enzyme) from potato.
Protein Sci., 29, 2020
7COV
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BU of 7cov by Molmil
Potato D-enzyme, native (substrate free)
Descriptor: 4-alpha-glucanotransferase, chloroplastic/amyloplastic, CALCIUM ION, ...
Authors:Unno, H, Imamura, K.
Deposit date:2020-08-05
Release date:2020-08-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural analysis and reaction mechanism of the disproportionating enzyme (D-enzyme) from potato.
Protein Sci., 29, 2020
2ZDT
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BU of 2zdt by Molmil
Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor
Descriptor: 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid, GLYCEROL, Mitogen-activated protein kinase 10
Authors:Sogabe, S, Asano, Y, Fukumoto, S, Habuka, N, Fujishima, A.
Deposit date:2007-11-27
Release date:2008-09-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2)
Bioorg.Med.Chem., 16, 2008
2ZDU
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BU of 2zdu by Molmil
Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor
Descriptor: 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid, Mitogen-activated protein kinase 10
Authors:Sogabe, S, Ohra, T, Itoh, F, Habuka, N, Fujishima, A.
Deposit date:2007-11-27
Release date:2008-09-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1)
Bioorg.Med.Chem., 16, 2008
5TNH
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BU of 5tnh by Molmil
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 17,18-EpETE hydrolysis intermediate
Descriptor: (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid, CFTR inhibitory factor
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-10-14
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Structure, 25, 2017
5TNS
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BU of 5tns by Molmil
Crystal structure of the D129S mutant of the CFTR inhibitory factor Cif containing 1,2-Epoxycyclohexane
Descriptor: (1R,6S)-7-oxabicyclo[4.1.0]heptane, CFTR inhibitory factor
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-10-14
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Structure, 25, 2017
5TNF
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BU of 5tnf by Molmil
Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 19,20-EpDPE hydrolysis intermediate
Descriptor: (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid, CFTR inhibitory factor
Authors:Hvorecny, K.L, Madden, D.R.
Deposit date:2016-10-14
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Structure, 25, 2017

 

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