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1I37
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BU of 1i37 by Molmil
CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, ANDROGEN RECEPTOR
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
1I38
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BU of 1i38 by Molmil
CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH DIHYDROTESTOSTERONE
Descriptor: 5-ALPHA-DIHYDROTESTOSTERONE, ANDROGEN RECEPTOR
Authors:Sack, J.S.
Deposit date:2001-02-13
Release date:2001-03-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
Proc.Natl.Acad.Sci.USA, 98, 2001
2Y1X
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BU of 2y1x by Molmil
CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor: CHLORIDE ION, HISTONE-ARGININE METHYLTRANSFERASE CARM1, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ...
Authors:Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
2Y1W
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BU of 2y1w by Molmil
CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR
Descriptor: 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE, HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN
Authors:Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A.
Deposit date:2010-12-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
2LIV
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BU of 2liv by Molmil
PERIPLASMIC BINDING PROTEIN STRUCTURE AND FUNCTION. REFINED X-RAY STRUCTURES OF THE LEUCINE/ISOLEUCINE/VALINE-BINDING PROTEIN AND ITS COMPLEX WITH LEUCINE
Descriptor: LEUCINE
Authors:Sack, J.S, Saper, M.A, Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Periplasmic binding protein structure and function. Refined X-ray structures of the leucine/isoleucine/valine-binding protein and its complex with leucine.
J.Mol.Biol., 206, 1989
2LBP
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BU of 2lbp by Molmil
STRUCTURE OF THE L-LEUCINE-BINDING PROTEIN REFINED AT 2.4 ANGSTROMS RESOLUTION AND COMPARISON WITH THE LEU(SLASH)ILE(SLASH)VAL-BINDING PROTEIN STRUCTURE
Descriptor: LEUCINE-BINDING PROTEIN
Authors:Sack, J.S, Trakhanov, S.D, Tsigannik, I.H, Quiocho, F.A.
Deposit date:1989-04-10
Release date:1989-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the L-leucine-binding protein refined at 2.4 A resolution and comparison with the Leu/Ile/Val-binding protein structure.
J.Mol.Biol., 206, 1989
5ES1
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BU of 5es1 by Molmil
CRYSTAL STRUCTURE OF MICROTUBULE AFFINITY-REGULATING KINASE 4 CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIMIDINE INHIBITOR
Descriptor: MAP/microtubule affinity-regulating kinase 4, ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Authors:Sack, J.S.
Deposit date:2015-11-16
Release date:2015-12-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of microtubule affinity-regulating kinase 4 catalytic domain in complex with a pyrazolopyrimidine inhibitor.
Acta Crystallogr F Struct Biol Commun, 72, 2016
4RIO
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BU of 4rio by Molmil
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2014-10-07
Release date:2014-12-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4ZIM
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BU of 4zim by Molmil
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
Descriptor: 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-04-28
Release date:2015-06-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4KIN
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BU of 4kin by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE
Descriptor: 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide, Mitogen-activated protein kinase 14
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIQ
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BU of 4kiq by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE
Descriptor: Mitogen-activated protein kinase 14, ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
4KIP
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BU of 4kip by Molmil
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE
Descriptor: 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide, Mitogen-activated protein kinase 14
Authors:Sack, J.S, Tokarski, J.S.
Deposit date:2013-05-02
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Bioorg.Med.Chem.Lett., 23, 2013
7SC2
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BU of 7sc2 by Molmil
CRYSTAL STRUCTURE OF THE N-DOMAIN OF CARDIAC MUSCLE TROPONIN C TETHERED TO THE SWITCH REGION OF CARDIAC MUSCLE TROPONIN I (TETRAGONAL FORM)
Descriptor: CALCIUM ION, Troponin C, slow skeletal and cardiac muscles,Troponin I, ...
Authors:Sack, J.S.
Deposit date:2021-09-27
Release date:2021-12-01
Last modified:2022-01-12
Method:X-RAY DIFFRACTION (1.814 Å)
Cite:X-ray structure of a human cardiac muscle troponin C/troponin I chimera in two crystal forms.
Acta Crystallogr.,Sect.F, 78, 2022
7SC3
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BU of 7sc3 by Molmil
CRYSTAL STRUCTURE OF THE N-DOMAIN OF CARDIAC MUSCLE TROPONIN C TETHERED TO THE SWITCH REGION OF CARDIAC MUSCLE TROPONIN I (ORTHORHOMBIC FORM)
Descriptor: CALCIUM ION, Troponin C, slow skeletal and cardiac muscles,Troponin I, ...
Authors:Sack, J.S.
Deposit date:2021-09-27
Release date:2021-12-01
Last modified:2022-01-12
Method:X-RAY DIFFRACTION (2.229 Å)
Cite:X-ray structure of a human cardiac muscle troponin C/troponin I chimera in two crystal forms.
Acta Crystallogr.,Sect.F, 78, 2022
4LYN
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BU of 4lyn by Molmil
Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide
Descriptor: (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2
Authors:Sack, J.S.
Deposit date:2013-07-31
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities
J.Med.Chem., 45, 2002
6NY4
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BU of 6ny4 by Molmil
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2019-02-11
Release date:2019-05-22
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 10, 2019
6W9H
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BU of 6w9h by Molmil
SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS
Descriptor: 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion
Authors:Sack, J.S.
Deposit date:2020-03-23
Release date:2020-04-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 30, 2020
6W9I
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BU of 6w9i by Molmil
SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS
Descriptor: 1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion
Authors:Sack, J.S.
Deposit date:2020-03-23
Release date:2020-04-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.608 Å)
Cite:Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 30, 2020
6XFV
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BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
Descriptor: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-06-16
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
6XAE
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BU of 6xae by Molmil
SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS
Descriptor: Nuclear receptor ROR-gamma, trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid
Authors:Sack, J.S.
Deposit date:2020-06-04
Release date:2020-06-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.257 Å)
Cite:Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 30, 2020
7SSM
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BU of 7ssm by Molmil
Crystal structure of human STING R232 in complex with compound 11
Descriptor: 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein
Authors:Sack, J.S, Critton, D.A.
Deposit date:2021-11-11
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization.
J.Med.Chem., 65, 2022
7JH2
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BU of 7jh2 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST
Descriptor: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.S.
Deposit date:2020-07-20
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.367 Å)
Cite:Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
7KQJ
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BU of 7kqj by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST
Descriptor: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-11-16
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.645 Å)
Cite:Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
J.Med.Chem., 64, 2021
7LUK
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BU of 7luk by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST
Descriptor: (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2021-02-22
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.087 Å)
Cite:Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis.
Acs Med.Chem.Lett., 12, 2021
5VO6
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BU of 5vo6 by Molmil
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR
Descriptor: 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2017-05-02
Release date:2017-05-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017

 

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