4HDK
 
 | | Crystal Structure of ArsAB in Complex with Phloroglucinol | | 分子名称: | 1,2-ETHANEDIOL, ArsA, ArsB, ... | | 著者 | Newmister, S.A, Chan, C.H, Escalante-Semerena, J.C, Rayment, I. | | 登録日 | 2012-10-02 | | 公開日 | 2012-10-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural Insights into the Function of the Nicotinate Mononucleotide:phenol/p-cresol Phosphoribosyltransferase (ArsAB) Enzyme from Sporomusa ovata.
Biochemistry, 51, 2012
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7GTA
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000065a | | 分子名称: | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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1T9U
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7GTL
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000554a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GTH
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000637a | | 分子名称: | (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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5RYS
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1593306637 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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1BUE
 | | NMC-A CARBAPENEMASE FROM ENTEROBACTER CLOACAE | | 分子名称: | PROTEIN (IMIPENEM-HYDROLYSING BETA-LACTAMASE) | | 著者 | Swaren, P, Maveyraud, L, Cabantous, S, Pedelacq, J.D, Mourey, L, Frere, J.M, Samama, J.P. | | 登録日 | 1998-09-03 | | 公開日 | 1999-09-02 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | X-ray analysis of the NMC-A beta-lactamase at 1.64-A resolution, a class A carbapenemase with broad substrate specificity.
J.Biol.Chem., 273, 1998
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7GTQ
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000311a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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5RZL
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1492796719 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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4CEZ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | 分子名称: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | | 著者 | Peat, T.S. | | 登録日 | 2013-11-13 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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7GSD
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000605a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GSF
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7GT4
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000528a | | 分子名称: | (4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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6LUQ
 | | Haloperidol bound D2 dopamine receptor structure inspired discovery of subtype selective ligands | | 分子名称: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one, OLEIC ACID, chimera of D(2) dopamine receptor and Endolysin | | 著者 | Fan, L, Tan, L, Chen, Z, Qi, J, Nie, F, Luo, Z, Cheng, J, Wang, S. | | 登録日 | 2020-01-30 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Haloperidol bound D2dopamine receptor structure inspired the discovery of subtype selective ligands.
Nat Commun, 11, 2020
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7GSC
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000729a | | 分子名称: | (azepan-1-yl)(2,6-difluorophenyl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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5V86
 | | Structure of DCN1 bound to NAcM-OPT | | 分子名称: | Lysozyme,DCN1-like protein 1, N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea | | 著者 | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | 登録日 | 2017-03-21 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.374 Å) | | 主引用文献 | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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7GTG
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000684a | | 分子名称: | (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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3IIB
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2ZI2
 | | Thrombin Inhibition | | 分子名称: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-13 | | 公開日 | 2009-01-13 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2Q9L
 | | Crystal structure of iMazG from Vibrio DAT 722: Ctag-iMazG (P43212) | | 分子名称: | Hypothetical protein, MAGNESIUM ION | | 著者 | Robinson, A, Guilfoyle, A.P, Harrop, S.J, Boucher, Y, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C. | | 登録日 | 2007-06-13 | | 公開日 | 2007-10-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A putative house-cleaning enzyme encoded within an integron array: 1.8 A crystal structure defines a new MazG subtype.
Mol.Microbiol., 66, 2007
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4H03
 | | Crystal structure of NAD+-Ia-actin complex | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | 著者 | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | 登録日 | 2012-09-07 | | 公開日 | 2013-02-20 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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2GUI
 | | Structure and Function of Cyclized Versions of the Proofreading Exonuclease Subunit of E. coli DNA Polymerase III | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA polymerase III epsilon subunit, ... | | 著者 | Park, A.Y, Carr, P.D, Ollis, D.L, Dixon, N.E. | | 登録日 | 2006-04-30 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure and Function of Cyclized Versions of the Proofreading Exonuclease Subunit E. coli DNA Polymerase III
To be Published
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4OC7
 | | Retinoic acid receptor alpha in complex with (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid and a fragment of the coactivator TIF2 | | 分子名称: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Leysen, S, Scheepstra, M, Brunsveld, L, Milroy, L.G, Ottmann, C. | | 登録日 | 2014-01-08 | | 公開日 | 2014-10-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A natural-product switch for a dynamic protein interface.
Angew.Chem.Int.Ed.Engl., 53, 2014
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1IQK
 | | Human coagulation factor Xa in complex with M55113 | | 分子名称: | 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE, CALCIUM ION, coagulation Factor Xa | | 著者 | Shiromizu, I, Matsusue, T. | | 登録日 | 2001-07-23 | | 公開日 | 2003-09-23 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa
To be Published
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5RZI
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z48852953 | | 分子名称: | 1,2-ETHANEDIOL, 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
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