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PDB: 2898 件
1Q2P
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BU of 1q2p by Molmil
SHV-1 class A beta-lactamase complexed with penem WAY185229
分子名称: (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1
著者Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R.
登録日2003-07-25
公開日2004-09-14
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
1PQS
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BU of 1pqs by Molmil
Solution structure of the C-terminal OPCA domain of yCdc24p
分子名称: Cell division control protein 24
著者Leitner, D, Wahl, M, Labudde, D, Diehl, A, Schmieder, P, Pires, J.R, Fossi, M, Leidert, M, Krause, G, Oschkinat, H.
登録日2003-06-19
公開日2003-07-01
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献The solution structure of an N-terminally truncated version of the yeast CDC24p PB1 domain shows a different beta-sheet topology.
Febs Lett., 579, 2005
6BLN
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BU of 6bln by Molmil
BTK complex with compound 13
分子名称: GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ...
著者Kiefer, J.R, Eigenbrot, C, Yu, C.L.
登録日2017-11-10
公開日2018-11-07
最終更新日2019-03-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
5ULO
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BU of 5ulo by Molmil
Crystal Structure of 14-3-3 zeta in Complex with a Serine 124-phosphorylated TBC1D7 peptide
分子名称: 1,2-ETHANEDIOL, 14-3-3 protein zeta/delta, L-PROLINAMIDE, ...
著者DONG, A, HU, J, MADIGAN, J, WALKER, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, TONG, Y, Structural Genomics Consortium (SGC)
登録日2017-01-25
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Crystal Structure of 14-3-3 zeta in Complex with a Serine 124-phosphorylated TBC1D7 peptide
to be published
5V1U
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BU of 5v1u by Molmil
TbiB1 in Complex with the TbiA(beta) Leader Peptide
分子名称: TbiA(beta) Thr(-5)Glu Leader, TbiB1, ZINC ION
著者Chekan, J.R, Nair, S.K.
登録日2017-03-02
公開日2018-09-05
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.052 Å)
主引用文献Steric complementarity directs sequence promiscuous leader binding in RiPP biosynthesis.
Proc.Natl.Acad.Sci.USA, 116, 2019
1Q0S
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BU of 1q0s by Molmil
Binary Structure of T4DAM with AdoHcy
分子名称: DNA adenine methylase, S-ADENOSYL-L-HOMOCYSTEINE
著者Yang, Z, Horton, J.R, Zhou, L, Zhang, X.J, Dong, A, Zhang, X, Schlagman, S.L, Kossykh, V, Hattman, S, Cheng, X.
登録日2003-07-17
公開日2003-09-23
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of the bacteriophage T4 DNA adenine methyltransferase
Nat.Struct.Biol., 10, 2003
1PZO
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BU of 1pzo by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
分子名称: Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
著者Horn, J.R, Shoichet, B.K.
登録日2003-07-14
公開日2004-03-09
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
5UMS
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BU of 5ums by Molmil
Crystal structure of middle double PH domain of human FACT complex subunit SSRP1
分子名称: FACT complex subunit SSRP1
著者Su, D, Hu, Q, Thompson, J.R, Botuyan, M.V, Mer, G.
登録日2017-01-29
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.569 Å)
主引用文献Crystal structure of middle double PH domain of human FACT complex subunit SSRP1
To Be Published
1PZP
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BU of 1pzp by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
分子名称: 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE, Beta-lactamase TEM
著者Horn, J.R, Shoichet, B.K.
登録日2003-07-14
公開日2004-03-09
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
5UMV
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BU of 5umv by Molmil
Crystal structure of the BRCT domain of S. cerevisiae Rev1
分子名称: DNA repair protein REV1
著者Lee, J, Xu, C, Thompson, J.R, Botuyan, M.V, Mer, G.
登録日2017-01-29
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of the BRCT domain of S. cerevisiae Rev1
To Be Published
1ONH
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BU of 1onh by Molmil
GC1 beta-lactamase with a penem inhibitor
分子名称: 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID, GLYCEROL, class C beta-lactamase
著者Nukaga, M, Nukaga, K, Knox, J.R.
登録日2003-02-27
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Biochemistry, 42, 2003
5UOT
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BU of 5uot by Molmil
CryoEM structure of the helical assembly of full length MxB
分子名称: Interferon-induced GTP-binding protein Mx2
著者Perilla, J.R, Alvarez, F.J.D, Zhang, P, Schulten, K.
登録日2017-02-01
公開日2018-02-21
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (4.6 Å)
主引用文献CryoEM structure of MxB reveals a novel oligomerization interface critical for HIV restriction.
Sci Adv, 3, 2017
5TBV
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BU of 5tbv by Molmil
Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with tubercidin
分子名称: '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase, ...
著者Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M.
登録日2016-09-13
公開日2017-10-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase
To Be Published
5TF8
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BU of 5tf8 by Molmil
Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dTTP
分子名称: Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE
著者Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F.
登録日2016-09-24
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.861 Å)
主引用文献Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
5TFJ
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BU of 5tfj by Molmil
Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dCTP
分子名称: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
著者Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F.
登録日2016-09-25
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
5T7F
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BU of 5t7f by Molmil
PI3Kdelta in complex with the inhibitor GS-643624
分子名称: 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Somoza, J.R, Villasenor, A.
登録日2016-09-04
公開日2016-12-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
5TBU
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BU of 5tbu by Molmil
Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with Hypoxanthine
分子名称: DIMETHYL SULFOXIDE, HYPOXANTHINE, Purine nucleoside phosphorylase
著者Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M.
登録日2016-09-13
公開日2017-10-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs.
PLoS ONE, 13, 2018
1OS7
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BU of 1os7 by Molmil
Crystal structure of TauD with iron, alpha-ketoglutarate and Taurine bound at pH 7.5
分子名称: 2-AMINOETHANESULFONIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent taurine dioxygenase, ...
著者O'Brien, J.R, Schuller, D.J, Yang, V.S, Dillard, B.D, Lanzilotta, W.N.
登録日2003-03-18
公開日2003-09-23
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Substrate-Induced Conformational Changes in Escherichia coli Taurine/alpha-Ketoglutarate Dioxygenase and Insight Into the Oligomeric Structure
Biochemistry, 42, 2003
6BKE
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BU of 6bke by Molmil
BTK complex with compound 10
分子名称: N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
著者Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X.
登録日2017-11-08
公開日2018-11-07
最終更新日2019-03-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BIK
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BTK complex with compound 7
分子名称: 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ...
著者Kiefer, J.R, Eigenbrot, C, Yu, C.L.
登録日2017-11-02
公開日2018-11-07
最終更新日2019-03-27
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
1O2I
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Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
分子名称: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ...
著者Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J.
登録日2003-03-06
公開日2003-05-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
1O2N
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Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
分子名称: 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION, ...
著者Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J.
登録日2003-03-06
公開日2003-05-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
1O2U
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Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
分子名称: 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE, BETA-TRYPSIN, CALCIUM ION
著者Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W.
登録日2003-03-06
公開日2003-09-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
J.Mol.Biol., 329, 2003
6BKH
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BTK complex with compound 11
分子名称: N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
著者Kiefer, J.R, Eigenbrot, C, Yu, C.L.
登録日2017-11-08
公開日2018-11-07
最終更新日2019-03-27
実験手法X-RAY DIFFRACTION (1.792 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
1O32
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Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
分子名称: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE, BETA-TRYPSIN, CALCIUM ION
著者Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W.
登録日2003-03-06
公開日2003-09-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
J.Mol.Biol., 329, 2003

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