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4XMB
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BU of 4xmb by Molmil
Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain
Descriptor: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide, Kelch-like ECH-associated protein 1
Authors:Luciano, J.P, Ryuzoji, A.F, Mesecar, A.D.
Deposit date:2015-01-14
Release date:2015-09-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.428 Å)
Cite:Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.
Eur.J.Med.Chem., 103, 2015
5M3Z
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BU of 5m3z by Molmil
Crystal structure of Citrobacter freundii methionine gamma-lyase with C115H replacement in the complex with L-norleucine
Descriptor: 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID, Methionine gamma-lyase, NORLEUCINE, ...
Authors:Revtovich, S.V, Nikulin, A.D, Anufrieva, N.V, Morozova, E.A, Demidkina, T.V.
Deposit date:2016-10-17
Release date:2017-06-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal structure of mutant form Cys115His of Citrobacter freundii methionine gamma-lyase complexed with l-norleucine.
Biochim. Biophys. Acta, 1865, 2017
3ROO
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BU of 3roo by Molmil
Murine class I major histocompatibility complex H-2Kb in complex with immunodominant LCMV-derived gp34-41 peptide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-2-microglobulin, GLYCEROL, ...
Authors:Madhurantakam, C, Duru, A.D, Leong, C, Sandalova, T, Webb, J.R, Achour, A.
Deposit date:2011-04-26
Release date:2012-04-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Nitro-tyrosination of the immunodominant LCMV epitope gp34-41 alters both its capacity to stabilize H-2Kb and the molecular surface of the MHC complex, affecting TCR recognition
PLoS ONE, 2012
4M5W
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BU of 4m5w by Molmil
Crystal structure of the USP7/HAUSP catalytic domain
Descriptor: BROMIDE ION, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Molland, K.L, Mesecar, A.D, Zhou, Q.
Deposit date:2013-08-08
Release date:2014-03-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.244 Å)
Cite:A 2.2 angstrom resolution structure of the USP7 catalytic domain in a new space group elaborates upon structural rearrangements resulting from ubiquitin binding.
Acta Crystallogr F Struct Biol Commun, 70, 2014
5XOZ
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BU of 5xoz by Molmil
Crystal structure of a Kunitz type trypsin inhibitor from Cicer arietinumL
Descriptor: Trypsin protein inhibitor 2
Authors:Bendre, A.D, Suresh, C.G, Ramasamy, S.
Deposit date:2017-05-31
Release date:2018-06-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural insights into the unique inhibitory mechanism of Kunitz type trypsin inhibitor from Cicer arietinum L.
J.Biomol.Struct.Dyn., 37, 2019
6IDS
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BU of 6ids by Molmil
Crystal structure of Vibrio cholerae MATE transporter VcmN D35N mutant
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, MATE family efflux transporter
Authors:Kusakizako, T, Claxton, D.P, Tanaka, Y, Maturana, A.D, Kuroda, T, Ishitani, R, Mchaourab, H.S, Nureki, O.
Deposit date:2018-09-11
Release date:2019-01-16
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural Basis of H+-Dependent Conformational Change in a Bacterial MATE Transporter.
Structure, 27, 2019
2L8T
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BU of 2l8t by Molmil
Staphylococcus aureus pathogenicity island 1 protein gp6, an internal scaffold in size determination
Descriptor: Transposon Tn557 toxic shock syndrome toxin-1
Authors:Dearborn, A.D, Spilman, M.S, Damle, P.K, Chang, J.R, Monroe, E.B, Saad, J.S, Christie, G.E, Dokland, T.
Deposit date:2011-01-24
Release date:2011-08-17
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:The Staphylococcus aureus Pathogenicity Island 1 Protein gp6 Functions as an Internal Scaffold during Capsid Size Determination.
J.Mol.Biol., 412, 2011
6IDP
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BU of 6idp by Molmil
Crystal structure of Vibrio cholerae MATE transporter VcmN in the straight form
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, MATE family efflux transporter
Authors:Kusakizako, T, Claxton, D.P, Tanaka, Y, Maturana, A.D, Kuroda, T, Ishitani, R, Mchaourab, H.S, Nureki, O.
Deposit date:2018-09-11
Release date:2019-01-16
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:Structural Basis of H+-Dependent Conformational Change in a Bacterial MATE Transporter.
Structure, 27, 2019
1QFF
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BU of 1qff by Molmil
E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON
Descriptor: 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ...
Authors:Ferguson, A.D, Hofmann, E, Coulton, J.W, Diederichs, K, Welte, W.
Deposit date:1999-04-10
Release date:2000-07-26
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins.
Structure Fold.Des., 8, 2000
1QKC
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BU of 1qkc by Molmil
ESCHERICHIA COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX DELTA TWO-ALBOMYCIN
Descriptor: 3-HYDROXY-TETRADECANOIC ACID, DELTA-2-ALBOMYCIN A1, DIPHOSPHATE, ...
Authors:Ferguson, A.D, Braun, V, Fiedler, H.-P, Coulton, J.W, Diederichs, K, Welte, W.
Deposit date:1999-07-18
Release date:2000-06-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA.
Protein Sci., 9, 2000
8QA2
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Cryo-EM structure of Cx26 solubilised in LMNG: classification on subunit A; Nconst-mon conformation
Descriptor: Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D.
Deposit date:2023-08-22
Release date:2024-06-12
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Structures of wild-type and a constitutively closed mutant of connexin26 shed light on channel regulation by CO 2.
Elife, 13, 2024
8QA1
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Cryo-EM structure of Cx26 solubilised in LMNG - Hemichannel classification NFlex conformation
Descriptor: Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D.
Deposit date:2023-08-22
Release date:2024-06-12
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Structures of wild-type and a constitutively closed mutant of connexin26 shed light on channel regulation by CO 2.
Elife, 13, 2024
8Q9Z
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BU of 8q9z by Molmil
Cryo-EM structure of Cx26 gap junction K125E mutant in bicarbonate buffer (classification on hemichannel)
Descriptor: DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D.
Deposit date:2023-08-22
Release date:2024-06-12
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:Structures of wild-type and a constitutively closed mutant of connexin26 shed light on channel regulation by CO 2.
Elife, 13, 2024
8QA3
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BU of 8qa3 by Molmil
Cryo-EM structure of Cx26 solubilised in LMNG: classification on subunit A; NFlex conformation
Descriptor: Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D.
Deposit date:2023-08-22
Release date:2024-06-12
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Structures of wild-type and a constitutively closed mutant of connexin26 shed light on channel regulation by CO 2.
Elife, 13, 2024
8QA0
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BU of 8qa0 by Molmil
Cryo-EM structure of Cx26 solubilised in LMNG - hemichannel classification - NConst conformation
Descriptor: Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D.
Deposit date:2023-08-22
Release date:2024-06-12
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Structures of wild-type and a constitutively closed mutant of connexin26 shed light on channel regulation by CO 2.
Elife, 13, 2024
5F8A
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BU of 5f8a by Molmil
Crystal structure of the ternary EcoRV-DNA-Lu complex with uncleaved DNA substrate. Lanthanide binding to EcoRV-DNA complex inhibits cleavage.
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*AP*GP*AP*TP*AP*TP*CP*TP*TP*T)-3'), LUTETIUM (III) ION, ...
Authors:Sangani, S.S, Kehr, A.D, Sinha, K, Rule, G.S, Jen-Jacobson, L.
Deposit date:2015-12-09
Release date:2016-11-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.
Biochemistry, 55, 2016
6W5H
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1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d
Descriptor: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-13
Release date:2020-09-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
6W2A
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BU of 6w2a by Molmil
1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j
Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-05
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
6W63
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Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-16
Release date:2020-03-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
6EWB
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BU of 6ewb by Molmil
Crystal structure of GII.4 UNSW 2012 P domain in complex with Fab 10E9
Descriptor: 1,2-ETHANEDIOL, Fab heavy chain, Fab light chain, ...
Authors:Koromyslova, A.D, Hansman, G.S.
Deposit date:2017-11-03
Release date:2018-11-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Human Norovirus Neutralized by a Monoclonal Antibody Targeting the Histo-Blood Group Antigen Pocket.
J.Virol., 93, 2019
1H8V
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BU of 1h8v by Molmil
The X-ray Crystal Structure of the Trichoderma reesei Family 12 Endoglucanase 3, Cel12A, at 1.9 A Resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ENDO-BETA-1,4-GLUCANASE
Authors:Sandgren, M, Shaw, A, Ropp, T.H, Wu, S, Bott, R, Cameron, A.D, Stahlberg, J, Mitchinson, C, Jones, T.A.
Deposit date:2001-02-16
Release date:2001-04-24
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The X-Ray Crystal Structure of the Trichoderma Reesei Family 12 Endoglucanase 3, Cel12A, at 1.9 A Resolution
J.Mol.Biol., 308, 2001
1GSF
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BU of 1gsf by Molmil
GLUTATHIONE TRANSFERASE A1-1 COMPLEXED WITH ETHACRYNIC ACID
Descriptor: ETHACRYNIC ACID, GLUTATHIONE TRANSFERASE A1-1
Authors:L'Hermite, G, Sinning, I, Cameron, A.D, Jones, T.A.
Deposit date:1995-06-09
Release date:1995-09-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural analysis of human alpha-class glutathione transferase A1-1 in the apo-form and in complexes with ethacrynic acid and its glutathione conjugate.
Structure, 3, 1995
1HJV
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Crystal structure of hcgp-39 in complex with chitin tetramer
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Houston, D.R, Recklies, A.D, Krupa, J.C, Van Aalten, D.M.F.
Deposit date:2003-02-28
Release date:2003-03-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure and Ligand-Induced Conformational Change of the 39-kDa Glycoprotein from Human Articular Chondrocytes.
J.Biol.Chem., 278, 2003
2ZE2
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BU of 2ze2 by Molmil
Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
Deposit date:2007-12-05
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3BGR
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BU of 3bgr by Molmil
Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ...
Authors:Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
Deposit date:2007-11-27
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008

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