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1AZ8
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BU of 1az8 by Molmil
BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR
Descriptor: +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN
Authors:Alexander, R, Smallwood, A.
Deposit date:1997-11-26
Release date:1999-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin
To be Published
5MXD
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BU of 5mxd by Molmil
BACE-1 IN COMPLEX WITH LIGAND 32397778
Descriptor: Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
Authors:Alexander, R.
Deposit date:2017-01-23
Release date:2018-02-14
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Human Beta Secretase 1 In Complex With Ligand 32397778
to be published
8E2M
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BU of 8e2m by Molmil
Bruton's tyrosine kinase (BTK) with compound 13
Descriptor: (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK
Authors:Alexander, R, Milligan, C.M.
Deposit date:2022-08-15
Release date:2022-11-16
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 65, 2022
7K5M
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BU of 7k5m by Molmil
CRYSTAL STRUCTURE OF HBV CAPSID Y132A MUTANT IN COMPLEX WITH N-(3-chloro-4-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide AT 2.65A RESOLUTION
Descriptor: Capsid protein, ISOPROPYL ALCOHOL, N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
Authors:Kuduk, S.D, Stoops, B, Alexander, R, Lam, A.M, Espiritu, C, Vogel, R, Lau, V, Klumpp, K, Flores, O.A, Hartman, G.D, Lukacs, C.M, Abendroth, J.
Deposit date:2020-09-17
Release date:2021-07-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Identification of a new class of HBV capsid assembly modulator.
Bioorg.Med.Chem.Lett., 39, 2021
1RD4
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BU of 1rd4 by Molmil
An allosteric inhibitor of LFA-1 bound to its I-domain
Descriptor: 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE, Integrin alpha-L
Authors:Crump, M.P, Ceska, T.A, Spyracopoulos, L, Henry, A, Archibald, S.C, Alexander, R, Taylor, R.J, Findlow, S.C, O'Connell, J, Robinson, M.K, Shock, A.
Deposit date:2003-11-05
Release date:2004-03-30
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of an allosteric inhibitor of LFA-1 bound to the I-domain studied by crystallography, NMR, and calorimetry
Biochemistry, 43, 2004
5CLM
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BU of 5clm by Molmil
1,4-Oxazine BACE1 inhibitors
Descriptor: Beta-secretase 1, CHLORIDE ION, IODIDE ION, ...
Authors:Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H.
Deposit date:2015-07-16
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
1AUJ
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BU of 1auj by Molmil
BOVINE TRYPSIN COMPLEXED TO META-CYANO-BENZYLIC INHIBITOR
Descriptor: 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID, CALCIUM ION, TRYPSIN
Authors:Alexander, R, Smallwood, A, Kettner, C.
Deposit date:1997-08-28
Release date:1998-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:New inhibitors of thrombin and other trypsin-like proteases: hydrogen bonding of an aromatic cyano group with a backbone amide of the P1 binding site replaces binding of a basic side chain.
Biochemistry, 36, 1997
2P16
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BU of 2p16 by Molmil
Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE
Descriptor: 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, CALCIUM ION, Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor)
Authors:Alexander, R.
Deposit date:2007-03-02
Release date:2007-10-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-c]pyridine-3-carboxamide (Apixaban, BMS-562247), a Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa.
J.Med.Chem., 50, 2007
3U6A
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BU of 3u6a by Molmil
Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors
Descriptor: Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION
Authors:Spurlino, J.C, Alexander, R.S.
Deposit date:2011-10-12
Release date:2011-11-09
Last modified:2013-09-04
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
5UE4
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BU of 5ue4 by Molmil
proMMP-9desFnII complexed to JNJ0966 INHIBITOR
Descriptor: CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ...
Authors:Alexander, R.S, Spurlino, J, Milligan, C.
Deposit date:2016-12-29
Release date:2017-09-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
5UE3
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BU of 5ue3 by Molmil
proMMP-9desFnII
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ...
Authors:Alexander, R.S, Spurlino, J, Milligan, C.
Deposit date:2016-12-29
Release date:2017-09-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
3PE6
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BU of 3pe6 by Molmil
Crystal Structure of a soluble form of human MGLL in complex with an inhibitor
Descriptor: (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone, Monoglyceride lipase
Authors:Schubert, C, Schalk-Hih, C.
Deposit date:2010-10-25
Release date:2011-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 A resolution.
Protein Sci., 20, 2011
1KIG
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BU of 1kig by Molmil
BOVINE FACTOR XA
Descriptor: ANTICOAGULANT PEPTIDE, FACTOR XA
Authors:Wei, A, Alexander, R, Chang, C.-H.
Deposit date:1997-04-24
Release date:1998-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Unexpected binding mode of tick anticoagulant peptide complexed to bovine factor Xa.
J.Mol.Biol., 283, 1998
5C37
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BU of 5c37 by Molmil
Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor
Descriptor: 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ...
Authors:Schubert, C, Milligan, C.M, Vo, K, Grasberger, B.
Deposit date:2015-06-17
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of a Series of Bioavailable Fatty Acid Synthase (FASN) KR Domain Inhibitors for Cancer Therapy
to be published
3DPD
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BU of 3dpd by Molmil
Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines
Descriptor: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Ceska, T.A.
Deposit date:2008-07-08
Release date:2008-08-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines
Bioorg.Med.Chem.Lett., 18, 2008
7N66
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BU of 7n66 by Molmil
BACE-1 in complex with ligand 12
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Shaffer, P.L.
Deposit date:2021-06-07
Release date:2021-10-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
7N4N
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BU of 7n4n by Molmil
BACE-2 in complex with ligand 36
Descriptor: 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ...
Authors:Shaffer, P.L.
Deposit date:2021-06-04
Release date:2021-10-06
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
6ZOV
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BU of 6zov by Molmil
ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6
Descriptor: 1,2-ETHANEDIOL, 4-GUANIDINOBENZOIC ACID, Enteropeptidase, ...
Authors:Cummings, M.D.
Deposit date:2020-07-07
Release date:2020-10-21
Last modified:2020-12-09
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Targeting Enteropeptidase with Reversible Covalent Inhibitors To Achieve Metabolic Benefits.
J.Pharmacol.Exp.Ther., 375, 2020

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