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5SSJ
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BU of 5ssj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT
Descriptor: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQJ
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BU of 5sqj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601
Descriptor: (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS3
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BU of 5ss3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
Descriptor: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQQ
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BU of 5sqq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046
Descriptor: 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSK
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BU of 5ssk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer
Descriptor: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQN
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BU of 5sqn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer
Descriptor: 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQM
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BU of 5sqm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer
Descriptor: 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS5
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BU of 5ss5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer
Descriptor: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQL
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BU of 5sql by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890
Descriptor: 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSL
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BU of 5ssl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF
Descriptor: 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQO
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BU of 5sqo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer
Descriptor: (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQP
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BU of 5sqp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer
Descriptor: (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS7
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BU of 5ss7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S
Descriptor: 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
2IQJ
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BU of 2iqj by Molmil
Crystal structure of the GAP domain of SMAP1L (LOC64744) stromal membrane-associated protein 1-like
Descriptor: BETA-MERCAPTOETHANOL, Stromal membrane-associated protein 1-like, UNKNOWN ATOM OR ION, ...
Authors:Tong, Y, Dimov, S, Shen, L, Tempel, W, Landry, R, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2006-10-13
Release date:2006-10-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the GAP domain of SMAP1L (LOC64744) stromal membrane-associated protein 1-like
To be Published
2ITD
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BU of 2itd by Molmil
Potassium Channel KcsA-Fab complex in Barium Chloride
Descriptor: BARIUM ION, Voltage-gated potassium channel, antibody Fab fragment heavy chain, ...
Authors:Lockless, S.W, Zhou, M, MacKinnon, R.
Deposit date:2006-10-19
Release date:2007-05-15
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and Thermodynamic Properties of Selective Ion Binding in a K(+) Channel.
Plos Biol., 5, 2007
2ITC
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BU of 2itc by Molmil
Potassium Channel KcsA-Fab complex in Sodium Chloride
Descriptor: Antibody Fab fragment heavy chain, Antibody Fab fragment light chain, SODIUM ION, ...
Authors:Lockless, S.W, Zhou, M, MacKinnon, R.
Deposit date:2006-10-19
Release date:2007-05-15
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural and Thermodynamic Properties of Selective Ion Binding in a K(+) Channel.
Plos Biol., 5, 2007
2IEZ
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BU of 2iez by Molmil
Crystal Structure of mouse Rab27b bound to GDP in monoclinic space group
Descriptor: CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Rab-27B
Authors:Chavas, L.M.G, Torii, S, Kamikubo, H, Kawasaki, M, Ihara, K, Kato, R, Kataoka, M, Izumi, T, Wakatsuki, S.
Deposit date:2006-09-19
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the small GTPase Rab27b shows an unexpected swapped dimer
Acta Crystallogr.,Sect.D, 63, 2007
2IO2
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BU of 2io2 by Molmil
Crystal structure of human Senp2 in complex with RanGAP1-SUMO-1
Descriptor: Ran GTPase-activating protein 1, Sentrin-specific protease 2, Small ubiquitin-related modifier 1
Authors:Reverter, D, Lima, C.D.
Deposit date:2006-10-09
Release date:2006-11-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for SENP2 protease interactions with SUMO precursors and conjugated substrates.
Nat.Struct.Mol.Biol., 13, 2006
2ISZ
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BU of 2isz by Molmil
Crystal structure of a two-domain IdeR-DNA complex crystal form I
Descriptor: Iron-dependent repressor ideR, NICKEL (II) ION, SODIUM ION, ...
Authors:Wisedchaisri, G, Chou, C.J, Wu, M, Roach, C, Rice, A.E, Holmes, R.K, Beeson, C, Hol, W.G.
Deposit date:2006-10-18
Release date:2007-02-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.403 Å)
Cite:Crystal structures, metal activation, and DNA-binding properties of two-domain IdeR from Mycobacterium tuberculosis
Biochemistry, 46, 2007
2ITE
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BU of 2ite by Molmil
Crystal structure of the IsdA NEAT domain from Staphylococcus aureus
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Iron-regulated surface determinant protein A
Authors:Grigg, J.C, Vermeiren, C.L, Heinrichs, D.E, Murphy, M.E.
Deposit date:2006-10-19
Release date:2006-12-26
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Haem recognition by a Staphylococcus aureus NEAT domain.
Mol.Microbiol., 63, 2007
2I61
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BU of 2i61 by Molmil
Depressant anti-insect neurotoxin, LqhIT2 from Leiurus quinquestriatus hebraeus
Descriptor: 1,2-ETHANEDIOL, ACETIC ACID, CARBON DIOXIDE, ...
Authors:Frolow, F, Gurevitz, M, Karbat, I, Turkov, M, Gordon, D.
Deposit date:2006-08-27
Release date:2006-12-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:X-ray Structure and Mutagenesis of the Scorpion Depressant Toxin LqhIT2 Reveals Key Determinants Crucial for Activity and Anti-Insect Selectivity.
J.Mol.Biol., 366, 2007
2I6Q
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BU of 2i6q by Molmil
Complement component C2a
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C2a fragment, ...
Authors:Milder, F.J, Raaijmakers, H.C.A, Vandeputte, D.A.A, Schouten, A, Huizinga, E.G, Romijn, R.A, Hemrika, W, Roos, A, Daha, M.R, Gros, P.
Deposit date:2006-08-29
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of complement component c2a: implications for convertase formation and substrate binding.
Structure, 14, 2006
2ICY
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BU of 2icy by Molmil
Crystal Structure of a Putative UDP-glucose Pyrophosphorylase from Arabidopsis Thaliana with Bound UDP-glucose
Descriptor: DIMETHYL SULFOXIDE, Probable UTP-glucose-1-phosphate uridylyltransferase 2, URIDINE-5'-DIPHOSPHATE-GLUCOSE, ...
Authors:McCoy, J.G, Wesenberg, G.E, Phillips Jr, G.N, Bitto, E, Bingman, C.A, Center for Eukaryotic Structural Genomics (CESG)
Deposit date:2006-09-13
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structure and Dynamics of UDP-Glucose Pyrophosphorylase from Arabidopsis thaliana with Bound UDP-Glucose and UTP.
J.Mol.Biol., 366, 2007
2INB
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BU of 2inb by Molmil
Crystal structure of an XisH family protein (ZP_00107633.1) from Nostoc punctiforme PCC 73102 at 1.60 A resolution
Descriptor: CHLORIDE ION, GLYCEROL, hypothetical protein
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2006-10-06
Release date:2006-10-24
Last modified:2023-01-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Site-specific recombination of nitrogen-fixation genes in cyanobacteria by XisF-XisH-XisI complex: Structures and models.
Proteins, 2014
2ISY
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BU of 2isy by Molmil
Crystal structure of the nickel-activated two-domain iron-dependent regulator (IdeR)
Descriptor: Iron-dependent repressor ideR, NICKEL (II) ION, PHOSPHATE ION
Authors:Wisedchaisri, G, Chou, C.J, Wu, M, Roach, C, Rice, A.E, Holmes, R.K, Beeson, C, Hol, W.G.
Deposit date:2006-10-18
Release date:2007-02-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.955 Å)
Cite:Crystal structures, metal activation, and DNA-binding properties of two-domain IdeR from Mycobacterium tuberculosis
Biochemistry, 46, 2007

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