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1TZS
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BU of 1tzs by Molmil
Crystal Structure of an activation intermediate of Cathepsin E
Descriptor: 23-mer peptide from PelB-IgG kappa light chain fusion protein, Cathepsin E, activation peptide from Cathepsin E
Authors:Ostermann, N, Gerhartz, B, Worpenberg, S, Trappe, J, Eder, J.
Deposit date:2004-07-12
Release date:2005-07-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of an activation intermediate of cathepsin e
J.Mol.Biol., 342, 2004
6RAV
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BU of 6rav by Molmil
Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Descriptor: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-04-08
Release date:2019-04-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6T8W
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BU of 6t8w by Molmil
Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Descriptor: 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8U
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BU of 6t8u by Molmil
Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine
Descriptor: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8V
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BU of 6t8v by Molmil
Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole
Descriptor: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
4A92
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BU of 4a92 by Molmil
Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor.
Descriptor: (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE, SERINE PROTEASE NS3, ZINC ION
Authors:Schiering, N, D'Arcy, A, Simic, O, Eder, J, Raman, P, Svergun, D.I, Bodendorf, U.
Deposit date:2011-11-23
Release date:2011-12-28
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target.
Proc.Natl.Acad.Sci.USA, 108, 2011
6QSW
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BU of 6qsw by Molmil
Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine.
Descriptor: Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6QSX
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BU of 6qsx by Molmil
Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol.
Descriptor: Complement factor B, SULFATE ION, ZINC ION, ...
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6H4A
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BU of 6h4a by Molmil
Human MALT1(329-728) in complex with MLT-748
Descriptor: 1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M, Renatus, M.
Deposit date:2018-07-20
Release date:2019-02-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
6F7I
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BU of 6f7i by Molmil
human MALT1(329-728) IN COMPLEX WITH MLT-747
Descriptor: 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea, GLYCEROL, MAGNESIUM ION, ...
Authors:Renatus, M, Renatus, M.
Deposit date:2017-12-09
Release date:2019-01-02
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
5JOG
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BU of 5jog by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3
Descriptor: 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
5JOH
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BU of 5joh by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ...
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
8RYS
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BU of 8rys by Molmil
Human IL-1beta, unliganded
Descriptor: Interleukin-1 beta, SULFATE ION
Authors:Rondeau, J.-M, Lehmann, S.
Deposit date:2024-02-09
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Ligandability assessment of IL-1beta by integrated hit identification approaches
To be published
2EWY
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BU of 2ewy by Molmil
Crystal structure of human BACE2 in complex with a hydroxyethylenamine transition-state inhibitor
Descriptor: Beta-secretase 2, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
Authors:Ostermann, N.
Deposit date:2005-11-07
Release date:2006-11-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of human BACE2 in complex with a hydroxyethylamine transition state inhibitor
J.Mol.Biol., 355, 2006
6R8X
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BU of 6r8x by Molmil
COAGULATION FACTOR XI CATALYTIC DOMAIN IN COMPLEX WITH FAB-PORTION OF MAA868
Descriptor: Coagulation factor XI, anti-Factor-XI Fab fragment heavy chain MAA868, anti-Factor-XI Fab fragment light chain MAA868
Authors:Schiering, N, Koch, A.
Deposit date:2019-04-02
Release date:2019-04-10
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:MAA868, a novel FXI antibody with a unique binding mode, shows durable effects on markers of anticoagulation in humans.
Blood, 133, 2019
8C3U
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BU of 8c3u by Molmil
Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist
Descriptor: (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid, Interleukin-1 beta
Authors:Rondeau, J.-M, Lehmann, S, Koch, E.
Deposit date:2022-12-28
Release date:2023-09-13
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.945 Å)
Cite:Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta.
Nat Commun, 14, 2023
5FCR
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BU of 5fcr by Molmil
MOUSE COMPLEMENT FACTOR D
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBE
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BU of 5fbe by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Descriptor: Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Authors:Ostermann, N, Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FAH
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BU of 5fah by Molmil
KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Descriptor: (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide, ACETATE ION, Kallikrein-7
Authors:Ostermann, N, Zink, F.
Deposit date:2015-12-11
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
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BU of 5fck by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Descriptor: 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, Complement factor D, SULFATE ION
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
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BU of 5fbi by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b
Descriptor: 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid, Complement factor D, GLYCEROL
Authors:Ostermann, N, Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
7ALV
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BU of 7alv by Molmil
Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor
Descriptor: 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ...
Authors:Dekker, C, Hinniger, A.
Deposit date:2020-10-07
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.835 Å)
Cite:Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
J.Mol.Biol., 433, 2021

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