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1AMF
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BU of 1amf by Molmil
CRYSTAL STRUCTURE OF MODA, A MOLYBDATE TRANSPORT PROTEIN, COMPLEXED WITH MOLYBDATE
Descriptor: MOLYBDATE ION, MOLYBDATE TRANSPORT PROTEIN MODA
Authors:Hu, Y, Rech, S, Gunsalus, R.P, Rees, D.C.
Deposit date:1997-06-13
Release date:1997-12-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of the molybdate binding protein ModA.
Nat.Struct.Biol., 4, 1997
1WOD
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BU of 1wod by Molmil
CRYSTAL STRUCTURE OF MODA, A MOLYBDATE PROTEIN, COMPLEXED WITH TUNGSTATE
Descriptor: MODA, TUNGSTATE(VI)ION
Authors:Hu, Y, Rech, S, Gunsalus, R.P, Rees, D.C.
Deposit date:1997-06-17
Release date:1997-12-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of the molybdate binding protein ModA.
Nat.Struct.Biol., 4, 1997
6F7B
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BU of 6f7b by Molmil
Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032
Descriptor: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1
Authors:Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K.
Deposit date:2017-12-08
Release date:2018-12-19
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Clin.Cancer Res., 25, 2019
6SBR
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BU of 6sbr by Molmil
The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Salomon, E, Schmitt, M, Mouray, E, McEwen, A.G, Torchy, M, Poussin-Courmontagne, P, Alavi, S, Tarnus, C, Cavarelli, J, Florent, I, Albrecht, S.
Deposit date:2019-07-22
Release date:2020-03-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Bioorg.Chem., 98, 2020
6SBQ
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BU of 6sbq by Molmil
The crystal structure of PfA-M1 in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Descriptor: DI(HYDROXYETHYL)ETHER, M1-family alanyl aminopeptidase, MALONATE ION, ...
Authors:Salomon, E, Schmitt, M, Mouray, E, McEwen, A.G, Torchy, M, Poussin-Courmontagne, P, Alavi, S, Tarnus, C, Cavarelli, J, Florent, I, Albrecht, S.
Deposit date:2019-07-22
Release date:2020-03-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Bioorg.Chem., 98, 2020
6TNB
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BU of 6tnb by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41
Descriptor: (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK
Authors:Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TNC
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BU of 6tnc by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46
Descriptor: CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
Authors:Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TN9
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BU of 6tn9 by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16
Descriptor: Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
Authors:Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6TND
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BU of 6tnd by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79
Descriptor: BAY 1217389, Dual specificity protein kinase TTK
Authors:Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
6HKN
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BU of 6hkn by Molmil
Crystal structure of Compound 35 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
6HKM
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BU of 6hkm by Molmil
Crystal structure of Compound 1 with ERK5
Descriptor: Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Authors:Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A.
Deposit date:2018-09-07
Release date:2019-02-27
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
5MFT
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BU of 5mft by Molmil
The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Descriptor: Aminopeptidase N, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Peng, G, Olieric, V, McEwen, A.G, Schmitt, C, Albrecht, S, Cavarelli, J, Tarnus, C.
Deposit date:2016-11-18
Release date:2017-04-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis.
Proteins, 85, 2017
5MFS
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BU of 5mfs by Molmil
The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Descriptor: Aminopeptidase N, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Peng, G, Olieric, V, McEwen, A.G, Schmitt, C, Albrecht, S, Cavarelli, J, Tarnus, C.
Deposit date:2016-11-18
Release date:2017-04-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis.
Proteins, 85, 2017
5MFR
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BU of 5mfr by Molmil
The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Descriptor: Aminopeptidase N, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Peng, G, Olieric, V, McEwen, A.G, Schmitt, C, Albrecht, S, Cavarelli, J, Tarnus, C.
Deposit date:2016-11-18
Release date:2017-04-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis.
Proteins, 85, 2017
8RDX
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BU of 8rdx by Molmil
PGGtase I in complex with probe BAY-6092
Descriptor: (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ...
Authors:Steuber, H.
Deposit date:2023-12-08
Release date:2024-02-14
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (3.67 Å)
Cite:Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 31, 2024
4WVF
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BU of 4wvf by Molmil
Crystal structure of KPT276 in complex with CRM1-Ran-RanBP1
Descriptor: (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Sun, Q, Chook, Y.
Deposit date:2014-11-05
Release date:2015-07-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Nuclear export inhibitors avert progression in preclinical models of inflammatory demyelination.
Nat.Neurosci., 18, 2015
5LDS
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BU of 5lds by Molmil
Structure of the porcine aminopeptidase N ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
Authors:Santiago, C, Reguera, J, Mudgal, G, Casasnovas, J.M.
Deposit date:2016-06-27
Release date:2017-04-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Allosteric inhibition of aminopeptidase N functions related to tumor growth and virus infection.
Sci Rep, 7, 2017
5LHD
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BU of 5lhd by Molmil
Structure of glycosylated human aminopeptidase N
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Recacha, R, Mudgal, G, Santiago, C, Casasnovas, J.M.
Deposit date:2016-07-11
Release date:2017-04-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Allosteric inhibition of aminopeptidase N functions related to tumor growth and virus infection.
Sci Rep, 7, 2017
5LG6
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BU of 5lg6 by Molmil
Structure of the deglycosylated porcine aminopeptidase N ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ZINC ION
Authors:Santiago, C, Reguera, J, Mudgal, G, Casasnovas, J.M.
Deposit date:2016-07-06
Release date:2017-04-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Allosteric inhibition of aminopeptidase N functions related to tumor growth and virus infection.
Sci Rep, 7, 2017
5OCM
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BU of 5ocm by Molmil
Imine Reductase from Streptosporangium roseum in complex with NADP+ and 2,2,2-trifluoroacetophenone hydrate
Descriptor: 2,2,2-trifluoromethyl acetophenone hydrate, MAGNESIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Sharma, M, Nestl, B, Grogan, G.
Deposit date:2017-07-03
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:New imine-reducing enzymes from beta-hydroxyacid dehydrogenases by single amino acid substitutions.
Protein Eng. Des. Sel., 31, 2018
3PDF
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BU of 3pdf by Molmil
Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C
Descriptor: 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhao, B, Laine, D.
Deposit date:2010-10-22
Release date:2011-10-26
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of novel cyanamide-based inhibitors of cathepsin C.
Acs Med.Chem.Lett., 2, 2011

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