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6BL8
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BU of 6bl8 by Molmil
Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models
Descriptor: PURVALANOL B, SULFATE ION, Tyrosine-protein kinase ABL1
Authors:Clawson, D.K, Gao, C.
Deposit date:2017-11-09
Release date:2018-03-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.
J Chem Theory Comput, 14, 2018
4XAQ
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BU of 4xaq by Molmil
mGluR2 ECD and mGluR3 ECD with ligands
Descriptor: (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, Metabotropic glutamate receptor 2, ...
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
4XAR
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BU of 4xar by Molmil
mGluR2 ECD and mGluR3 ECD complex with ligands
Descriptor: (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, IODIDE ION, Metabotropic glutamate receptor 3
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
4XAS
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BU of 4xas by Molmil
mGluR2 ECD ligand complex
Descriptor: (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid, Metabotropic glutamate receptor 2
Authors:Clawson, D.K.
Deposit date:2014-12-15
Release date:2015-02-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures.
J.Med.Chem., 58, 2015
5CNI
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BU of 5cni by Molmil
mGlu2 with Glutamate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLUTAMIC ACID, ...
Authors:Clawson, D.K, Atwell, S, Monn, J.A.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2023-02-15
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
1AX8
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BU of 1ax8 by Molmil
Human obesity protein, leptin
Descriptor: OBESITY PROTEIN
Authors:Zhang, F, Beals, J.M, Briggs, S.L, Clawson, D.K, Wery, J.-P, Schevitz, R.W.
Deposit date:1997-10-31
Release date:1998-11-25
Last modified:2012-05-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of the obese protein leptin-E100.
Nature, 387, 1997
1BBC
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BU of 1bbc by Molmil
STRUCTURE OF RECOMBINANT HUMAN RHEUMATOID ARTHRITIC SYNOVIAL FLUID PHOSPHOLIPASE A2 AT 2.2 ANGSTROMS RESOLUTION
Descriptor: PHOSPHOLIPASE A2
Authors:Wery, J.-P, Schevitz, R.W, Clawson, D.K, Bobbitt, J.L, Dow, E.R, Gamboa, G, Goodsonjunior, T, Hermann, R.B, Kramer, R.M, Mcclure, D.B, Mihelich, E.D, Putnam, J.E, Sharp, J.D, Stark, D.H, Teater, C, Warrick, M.W, Jones, N.D.
Deposit date:1992-05-04
Release date:1993-10-31
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of recombinant human rheumatoid arthritic synovial fluid phospholipase A2 at 2.2 A resolution.
Nature, 352, 1991
7KCO
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BU of 7kco by Molmil
ROR gamma in complex with SCR2 and compound 3
Descriptor: 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ...
Authors:Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K.
Deposit date:2020-10-06
Release date:2021-04-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
6B7H
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BU of 6b7h by Molmil
Structure of mGluR3 with an agonist
Descriptor: (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Monn, J.A, Clawson, D.K.
Deposit date:2017-10-04
Release date:2018-04-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Synthesis and Pharmacological Characterization of C4beta-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4 S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3Receptor Agonist.
J. Med. Chem., 61, 2018
4MF3
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BU of 4mf3 by Molmil
Crystal Structure of Human GRIK1 complexed with a 6-(tetrazolyl)aryl decahydroisoquinoline antagonist
Descriptor: (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid, Glutamate receptor ionotropic, kainate 1
Authors:Martinez-Perez, J.A, Iyengar, S, Shannon, H.E, Bleakman, D, Alt, A, Clawson, D.K, Arnold, B.M, Bell, M.G, Bleisch, T.J, Castano, A.M, Del Prado, M, Dominguez, E, Escribano, A.M, Filla, S.A, Ho, K.H, Hudziak, K.J, Jones, C.K, Katofiasc, M.A, Mateo, A, Mathes, B.M, Mattiuz, E.L, Ogden, A.M.L, Phebus, L.A, Simmons, R.M.A, Stack, D.R, Stratford, R.E, Winter, M.A, Wu, Z, Ornstein, P.L.
Deposit date:2013-08-27
Release date:2014-05-07
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (3 Å)
Cite:GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: in vitro profile and in vivo analgesic efficacy.
Bioorg.Med.Chem.Lett., 23, 2013
5CNK
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BU of 5cnk by Molmil
mglur3 with glutamate
Descriptor: GLUTAMIC ACID, IODIDE ION, Metabotropic glutamate receptor 3
Authors:Monn, J.A, Clawson, D.K.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2023-02-15
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
5CNJ
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BU of 5cnj by Molmil
mGlur2 with glutamate analog
Descriptor: (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2
Authors:Monn, J.A, Clawson, D.K.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
5CNM
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BU of 5cnm by Molmil
mGluR3 complexed with glutamate analog
Descriptor: (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Monn, J.A, Clawson, D.K, McKinzie, D.
Deposit date:2015-07-17
Release date:2015-09-09
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
1ET1
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BU of 1et1 by Molmil
CRYSTAL STRUCTURE OF HUMAN PARATHYROID HORMONE 1-34 AT 0.9 A RESOLUTION
Descriptor: PARATHYROID HORMONE, SODIUM ION
Authors:Jin, L, Briggs, S.L, Chandrasekhar, S, Chirgadze, N.Y, Clawson, D.K, Schevitz, R.W, Smiley, D.L, Tashjian, A.H, Zhang, F.
Deposit date:2000-04-12
Release date:2000-09-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Crystal structure of human parathyroid hormone 1-34 at 0.9-A resolution.
J.Biol.Chem., 275, 2000
6NOV
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BU of 6nov by Molmil
A Fab derived from ixekizumab
Descriptor: DODECAETHYLENE GLYCOL, Fab Heavy Chain, Fab Light Chain
Authors:Durbin, J.D, Clawson, D.K, Lu, F, Tian, Y, Lu, J, Schmitt, M, Atwell, S.
Deposit date:2019-01-16
Release date:2019-06-19
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Development of tibulizumab, a tetravalent bispecific antibody targeting BAFF and IL-17A for the treatment of autoimmune disease.
Mabs, 11, 2019
6NOU
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BU of 6nou by Molmil
An scFv derived from ixekizumab
Descriptor: GLYCEROL, scFv derived from ixekizumab
Authors:Durbin, J.D, Clawson, D.K, Lu, F, Tian, Y, Lu, J, Atwell, S.
Deposit date:2019-01-16
Release date:2019-06-19
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (1.914 Å)
Cite:Development of tibulizumab, a tetravalent bispecific antibody targeting BAFF and IL-17A for the treatment of autoimmune disease.
Mabs, 11, 2019
1OHR
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BU of 1ohr by Molmil
VIRACEPT (R) (NELFINAVIR MESYLATE, AG1343): A POTENT ORALLY BIOAVAILABLE INHIBITOR OF HIV-1 PROTEASE
Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ASPARTYLPROTEASE
Authors:Davies II, J.F.
Deposit date:1997-09-27
Release date:1998-12-09
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Viracept (nelfinavir mesylate, AG1343): a potent, orally bioavailable inhibitor of HIV-1 protease.
J.Med.Chem., 40, 1997
5KN5
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BU of 5kn5 by Molmil
TGFalpha/Epiregulin complex with neutralizing antibody LY3016859
Descriptor: Epiregulin Antibody LY3016859 Fab Heavy Chain, Epiregulin Antibody LY3016859 Fab Light Chain, Protransforming growth factor alpha, ...
Authors:Atwell, S, Boyles, J.S, Clawson, D.K, Druzina, Z, Josef, G.H, Weichert, K, Witcher, D.R.
Deposit date:2016-06-27
Release date:2016-08-31
Last modified:2016-11-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis of selectivity and neutralizing activity of a TGF alpha /epiregulin specific antibody.
Protein Sci., 25, 2016
1D3Q
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BU of 1d3q by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE, ALPHA-THROMBIN, ...
Authors:Chirgadze, N.Y.
Deposit date:1999-09-30
Release date:2000-10-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The crystal structures of human alpha-thrombin complexed with active site-directed diamino benzo[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors.
Protein Sci., 9, 2000
1D4P
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BU of 1d4p by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH 5-AMIDINOINDOLE-4-BENZYLPIPERIDINE INHIBITOR
Descriptor: 2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, ...
Authors:Chirgadze, N.Y.
Deposit date:1999-10-04
Release date:1999-10-20
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:The crystal structure of human alpha-thrombin complexed with LY178550, a nonpeptidyl, active site-directed inhibitor.
Protein Sci., 6, 1997
1D3D
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BU of 1d3d by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZOTHIOPHENE INHIBITOR 4
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL, ALPHA-THROMBIN, ...
Authors:Chirgadze, N.Y.
Deposit date:1999-09-29
Release date:2000-10-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The crystal structures of human alpha-thrombin complexed with active site-directed diamino benzo[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors
Protein Sci., 9, 2000
1D3P
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BU of 1d3p by Molmil
CRYSTAL STRUCTURE OF HUMAN APLHA-THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 3
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL, ALPHA-THROMBIN, ...
Authors:Chirgadze, N.Y.
Deposit date:1999-09-30
Release date:2000-10-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The crystal structures of human alpha-thrombin complexed with active site-directed diamino benzo[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors.
Protein Sci., 9, 2000
1D3T
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BU of 1d3t by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUGEN, ...
Authors:Chirgadze, N.Y.
Deposit date:1999-09-30
Release date:2000-10-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:The crystal structures of human alpha-thrombin complexed with active site-directed diamino benzo[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors.
Protein Sci., 9, 2000
1DB5
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BU of 1db5 by Molmil
HUMAN S-PLA2 IN COMPLEX WITH INDOLE 6
Descriptor: 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-BUTYRIC ACID, CALCIUM ION, PROTEIN (PHOSPHOLIPASE A2)
Authors:Chirgadze, N.Y, Schevitz, R.W, Wery, J.-P.
Deposit date:1999-11-02
Release date:1999-11-12
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2.
Nat.Struct.Biol., 2, 1995
1DCY
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BU of 1dcy by Molmil
CRYSTAL STRUCTURE OF HUMAN S-PLA2 IN COMPLEX WITH INDOLE 3 ACTIVE SITE INHIBITOR
Descriptor: 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID, CALCIUM ION, PHOSPHOLIPASE A2
Authors:Chirgadze, N.Y, Schevitz, R.W, Wery, J.-P.
Deposit date:1999-11-05
Release date:1999-11-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2.
Nat.Struct.Biol., 2, 1995

 

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