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PDB: 2496 件
5QC9
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Crystal structure of human Cathepsin-S with bound ligand
分子名称: Cathepsin S, N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
著者Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
登録日2017-08-04
公開日2017-12-20
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCP
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BU of 5qcp by Molmil
Crystal structure of BACE complex with BMC018
分子名称: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1
著者Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
登録日2017-12-01
公開日2020-06-03
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
6MPZ
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BU of 6mpz by Molmil
Crystal structure of a double glycine motif protease from AMS/PCAT transporter in complex with the leader peptide
分子名称: 3,6,9,12,15,18-HEXAOXAICOSANE, Double Glycine Motif Protease domain from AMS/PCAT Transporter, peptide aldehyde inhibitor 1 based on the ProcA2.8 leader peptide
著者Dong, S.-H, Nair, S.K.
登録日2018-10-09
公開日2019-02-06
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Insights into AMS/PCAT transporters from biochemical and structural characterization of a double Glycine motif protease.
Elife, 8, 2019
5QD5
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BU of 5qd5 by Molmil
Crystal structure of BACE complex with BMC009
分子名称: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1
著者Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
登録日2017-12-01
公開日2020-06-03
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
2IOJ
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BU of 2ioj by Molmil
Crystal structure of protein AF1212 from Archaeoglobus fulgidus, Pfam DRTGG
分子名称: Hypothetical protein AF_1212
著者Tyagi, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-10-10
公開日2006-10-31
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献The crystal structure of a hypothetical protein (Y1212_ARCFU) from Archeoglobus fulgidus
To be Published
7QOS
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BU of 7qos by Molmil
Cyclopropane fatty acid synthase from Aquifex aeolicous with bound ligands
分子名称: 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid, CARBONATE ION, Cyclopropane-fatty-acyl-phospholipid synthase, ...
著者Lukk, T, Cronan, J.E, Nair, S.K.
登録日2021-12-28
公開日2022-02-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of cyclopropane fatty acid synthase from Aquifex aeolicus
To Be Published
2IPQ
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BU of 2ipq by Molmil
Crystal structure of C-terminal domain of Salmonella Enterica protein STY4665, PFAM DUF1528
分子名称: Hypothetical protein STY4665
著者Ramagopal, U.A, Bonanno, J.B, Gilmore, J, Toro, R, Bain, K.T, Reyes, C, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-10-12
公開日2006-11-07
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of C-terminal domain of Hypothetical protein STY4665
To be Published
2I3O
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BU of 2i3o by Molmil
Crystal structure of gamma-glutamyl transferase related protein from Thermoplasma acidophilum
分子名称: Gamma-glutamyltransferase related protein
著者Rao, K.N, Eswaramoorthy, S, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-08-19
公開日2006-08-29
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Crystal structure of gamma-glutamyl transferase related protein from Thermoplasma acidophilum
To be Published
6SOE
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BU of 6soe by Molmil
Mouse RBM20 RRM domain
分子名称: RNA-binding protein 20
著者Mackereth, C.D, Upadhyay, S.K.
登録日2019-08-29
公開日2019-11-06
最終更新日2024-06-19
実験手法SOLUTION NMR
主引用文献Structural basis of UCUU RNA motif recognition by splicing factor RBM20.
Nucleic Acids Res., 48, 2020
6F86
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Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide
分子名称: 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-12
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
6MJG
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BU of 6mjg by Molmil
Structure of dbOphMA in Complex with SAH and Methylated Peptide
分子名称: S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION, fusion protein of dbOphMA and methylated peptide
著者Ongpipattanakul, C, Nair, S.K.
登録日2018-09-20
公開日2018-10-03
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2.123 Å)
主引用文献Molecular Basis for Autocatalytic Backbone N-Methylation in RiPP Natural Product Biosynthesis.
ACS Chem. Biol., 13, 2018
6F94
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Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide
分子名称: 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B
著者Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G.
登録日2017-12-14
公開日2019-06-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
2IJ9
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BU of 2ij9 by Molmil
Crystal Structure of Uridylate Kinase from Archaeoglobus Fulgidus
分子名称: SULFATE ION, Uridylate kinase
著者Patskovsky, Y, Chen, R, Keefe, L.J, Sauder, J.M, Dickey, M, Adams, J.M, Ozyurt, S, Wasserman, S.R, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-09-29
公開日2006-10-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal Structure of Uridylate Kinase from Archaeoglobus Fulgidus
To be Published
2IJZ
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BU of 2ijz by Molmil
Crystal structure of aminopeptidase
分子名称: Probable M18-family aminopeptidase 2
著者Min, T, Burley, S.K, Shapiro, L, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-10-02
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structrue of putative aminopeptidase 2 from Pseudomonas Aeruginosa
To be Published
5OVV
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BU of 5ovv by Molmil
PDZ domain from rat Shank3 bound to the C terminus of ProSAPiP1
分子名称: Leucine zipper putative tumor suppressor 3, SH3 and multiple ankyrin repeat domains protein 3, THIOCYANATE ION
著者Ponna, S.K, Myllykoski, M, Boeckers, T.M, Kursula, P.
登録日2017-08-29
公開日2018-03-07
最終更新日2018-07-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural basis for PDZ domain interactions in the post-synaptic density scaffolding protein Shank3.
J. Neurochem., 145, 2018
5QC2
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BU of 5qc2 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
分子名称: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S
著者Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
登録日2017-08-04
公開日2017-12-20
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCI
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BU of 5qci by Molmil
Crystal structure of human Cathepsin-S with bound ligand
分子名称: Cathepsin S, GLYCEROL, N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine, ...
著者Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
登録日2017-08-04
公開日2017-12-20
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2.179 Å)
主引用文献Crystal structure of human Cathepsin-S with bound ligand
To be published
2IF6
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BU of 2if6 by Molmil
Crystal structure of metalloprotein yiiX from Escherichia coli O157:H7, DUF1105
分子名称: Hypothetical protein yiiX, UNKNOWN ATOM OR ION
著者Bonanno, J.B, Gilmore, J, Bain, K.T, Powell, A, Ozyurt, S, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-09-20
公開日2006-10-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of hypothetical metalloprotein yiiX from Escherichia coli O157:H7
To be Published
5QCU
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BU of 5qcu by Molmil
Crystal structure of BACE complex with BMC022
分子名称: (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1
著者Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
登録日2017-12-01
公開日2020-06-03
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (1.951 Å)
主引用文献D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
5QD6
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Crystal structure of BACE complex with BMC004
分子名称: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1
著者Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
登録日2017-12-01
公開日2020-06-03
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
7TPG
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BU of 7tpg by Molmil
Single-Particle Cryo-EM Structure of the WaaL O-antigen ligase in its ligand bound state
分子名称: Fab Heavy (H) Chain, Fab Light (L) Chain, GERANYL DIPHOSPHATE, ...
著者Ashraf, K.U, Nygaard, R, Vickery, O.N, Erramilli, S.K, Herrera, C.M, McConville, T.H, Petrou, V.I, Giacometti, S.I, Dufrisne, M.B, Nosol, K, Zinkle, A.P, Graham, C.L.B, Loukeris, M, Kloss, B, Skorupinska-Tudek, K, Swiezewska, E, Roper, D, Clarke, O.B, Uhlemann, A.C, Kossiakoff, A.A, Trent, M.S, Stansfeld, P.J, Mancia, F.
登録日2022-01-25
公開日2022-04-06
最終更新日2022-04-27
実験手法ELECTRON MICROSCOPY (3.23 Å)
主引用文献Structural basis of lipopolysaccharide maturation by the O-antigen ligase.
Nature, 604, 2022
7TPJ
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Single-Particle Cryo-EM Structure of the WaaL O-antigen ligase in its apo state
分子名称: Fab Heavy (H) Chain, Fab Light (L) Chain, Putative cell surface polysaccharide polymerase/ligase
著者Ashraf, K.U, Nygaard, R, Vickery, O.N, Erramilli, S.K, Herrera, C.M, McConville, T.H, Petrou, V.I, Giacometti, S.I, Dufrisne, M.B, Nosol, K, Zinkle, A.P, Graham, C.L.B, Loukeris, M, Kloss, B, Skorupinska-Tudek, K, Swiezewska, E, Roper, D, Clarke, O.B, Uhlemann, A.C, Kossiakoff, A.A, Trent, M.S, Stansfeld, P.J, Mancia, F.
登録日2022-01-25
公開日2022-04-06
最終更新日2022-04-27
実験手法ELECTRON MICROSCOPY (3.46 Å)
主引用文献Structural basis of lipopolysaccharide maturation by the O-antigen ligase.
Nature, 604, 2022
2IMO
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BU of 2imo by Molmil
Crystal structure of allantoate amidohydrolase from Escherichia coli at pH 4.6
分子名称: Allantoate amidohydrolase
著者Agarwal, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-10-04
公開日2006-10-17
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural Analysis of a Ternary Complex of Allantoate Amidohydrolase from Escherichia coli Reveals its Mechanics.
J.Mol.Biol., 368, 2007
2IRM
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Crystal structure of mitogen-activated protein kinase kinase kinase 7 interacting protein 1 from Anopheles gambiae
分子名称: mitogen-activated protein kinase kinase kinase 7 interacting protein 1
著者Jin, X, Bonanno, J.B, Pelletier, L, Freeman, J.C, Wasserman, S, Sauder, J.M, Burley, S.K, Shapiro, L, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-10-15
公開日2006-11-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
5QCA
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BU of 5qca by Molmil
Crystal structure of human Cathepsin-S with bound ligand
分子名称: 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine, Cathepsin S, SULFATE ION
著者Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
登録日2017-08-04
公開日2017-12-20
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Crystal structure of human Cathepsin-S with bound ligand
To be published

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