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1SKO
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BU of 1sko by Molmil
MP1-p14 Complex
Descriptor: Late endosomal/lysosomal Mp1 interacting protein, Mitogen-activated protein kinase kinase 1 interacting protein 1
Authors:Lunin, V.V, Munger, C, Wagner, J, Ye, Z, Cygler, M, Sacher, M.
Deposit date:2004-03-05
Release date:2004-06-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structure of the MAP kinase scaffold MP1 bound to its partner p14: a complex with a critical role in endosomal MAP kinase signaling
J.Biol.Chem., 279, 2004
1BHX
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BU of 1bhx by Molmil
X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
Descriptor: 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE, ALPHA THROMBIN
Authors:Kallen, J.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
J.Med.Chem., 41, 1998
3IW4
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BU of 3iw4 by Molmil
Crystal structure of PKC alpha in complex with NVP-AEB071
Descriptor: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione, Protein kinase C alpha type
Authors:Stark, W, Rummel, G, Strauss, A, Cowan-Jacob, S.W.
Deposit date:2009-09-02
Release date:2009-11-03
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
8GCC
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BU of 8gcc by Molmil
T. cruzi topoisomerase II alpha bound to dsDNA and the covalent inhibitor CT1
Descriptor: 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one, DNA (28-MER), DNA topoisomerase 2
Authors:Schenk, A, Deniston, C, Noeske, J.
Deposit date:2023-03-01
Release date:2023-07-12
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections.
Science, 380, 2023
6Q7A
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BU of 6q7a by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole, Nuclear receptor ROR-gamma
Authors:Kallen, J.
Deposit date:2018-12-13
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6O
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BU of 6q6o by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: CHOLIC ACID, Nuclear receptor ROR-gamma, propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
Authors:Kallen, J.
Deposit date:2018-12-11
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q7H
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BU of 6q7h by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid, Nuclear receptor ROR-gamma
Authors:Kallen, J.
Deposit date:2018-12-13
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
8PAT
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BU of 8pat by Molmil
Structure of the E.coli DNA polymerase sliding clamp with a covalently bound peptide 3.
Descriptor: ACE-GLN-ALC-GLX-LEU-PHE, Beta sliding clamp
Authors:Compain, G, Monsarrat, C, Blagojevic, J, Brillet, K, Dumas, P, Hammann, P, Kuhn, L, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Burnouf, D, Guichard, G.
Deposit date:2023-06-08
Release date:2024-03-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp.
Jacs Au, 4, 2024
3B8N
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BU of 3b8n by Molmil
Structure of FepE- Bacterial Polysaccharide Co-polymerase
Descriptor: Ferric enterobactin (Enterochelin) transport
Authors:Tocilj, A, Matte, A, Cygler, M.
Deposit date:2007-11-01
Release date:2008-01-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Bacterial polysaccharide co-polymerases share a common framework for control of polymer length
Nat.Struct.Mol.Biol., 15, 2008
3B8O
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BU of 3b8o by Molmil
Structure of WzzE- Bacterial Polysaccharide Co-polymerase
Descriptor: Lipopolysaccharide biosynthesis protein wzzE
Authors:Tocilj, A, Matte, A, Cygler, M.
Deposit date:2007-11-01
Release date:2008-01-22
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Bacterial polysaccharide co-polymerases share a common framework for control of polymer length
Nat.Struct.Mol.Biol., 15, 2008
3B8M
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BU of 3b8m by Molmil
Structure of FepE- Bacterial Polysaccharide Co-polymerase
Descriptor: Ferric enterobactin (Enterochelin) transport
Authors:Tocilj, A, Matte, A, Cygler, M.
Deposit date:2007-11-01
Release date:2008-01-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Bacterial polysaccharide co-polymerases share a common framework for control of polymer length
Nat.Struct.Mol.Biol., 15, 2008
3B8P
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BU of 3b8p by Molmil
Fragment of WzzB, Polysaccharide Co-polymerase from Salmonella Typhimurium
Descriptor: Chain length determinant protein
Authors:Tocilj, A, Matte, A, Cygler, M.
Deposit date:2007-11-01
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Bacterial polysaccharide co-polymerases share a common framework for control of polymer length
Nat.Struct.Mol.Biol., 15, 2008
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
4TR7
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BU of 4tr7 by Molmil
Crystal structure of DNA polymerase sliding clamp from Mycobaterium tuberculosis
Descriptor: DNA polymerase III subunit beta
Authors:Olieric, V, Burnouf, D, Ennifar, E, Wolff, P.
Deposit date:2014-06-14
Release date:2014-09-10
Last modified:2014-11-19
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins.
J.Med.Chem., 57, 2014
4TR8
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BU of 4tr8 by Molmil
Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa
Descriptor: DNA polymerase III subunit beta, SODIUM ION
Authors:Olieric, V, Burnouf, D, Ennifar, E, Wolff, P.
Deposit date:2014-06-15
Release date:2014-09-10
Last modified:2014-12-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins.
J.Med.Chem., 57, 2014
4TR6
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BU of 4tr6 by Molmil
Crystal structure of DNA polymerase sliding clamp from Bacillus subtilis
Descriptor: DNA polymerase III subunit beta, SODIUM ION
Authors:Burnouf, D, Olieric, V, Ennifar, E, Wolff, P.
Deposit date:2014-06-14
Release date:2014-09-10
Last modified:2014-11-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins.
J.Med.Chem., 57, 2014
4TSZ
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BU of 4tsz by Molmil
Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa with ligand
Descriptor: ACE-GLN-ALC-ASP-LEU-ZCL peptide, DNA polymerase III subunit beta
Authors:Olieric, V, Burnouf, D, Ennifar, E, Wolff, P.
Deposit date:2014-06-19
Release date:2014-09-10
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins.
J.Med.Chem., 57, 2014
5M96
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BU of 5m96 by Molmil
Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists
Descriptor: Nuclear receptor ROR-gamma, ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
Authors:Kallen, J.
Deposit date:2016-10-31
Release date:2016-12-14
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine ROR gamma t Inverse Agonists.
ChemMedChem, 11, 2016
1XHN
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BU of 1xhn by Molmil
The crystal structure of Cellular Repressor of E1A-stimulated Genes (CREG)
Descriptor: Cellular Repressor of E1A-stimulated Genes
Authors:Sacher, M, Lunin, V.V, Cygler, M.
Deposit date:2004-09-20
Release date:2005-11-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The crystal structure of CREG, a secreted glycoprotein involved in cellular growth and differentiation
Proc.Natl.Acad.Sci.Usa, 102, 2005
6Q6M
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BU of 6q6m by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: Nuclear receptor ROR-gamma, ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
Authors:Kallen, J.
Deposit date:2018-12-11
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
3BE5
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BU of 3be5 by Molmil
Crystal structure of FitE (crystal form 1), a group III periplasmic siderophore binding protein
Descriptor: CHLORIDE ION, Putative iron compound-binding protein of ABC transporter family
Authors:Shi, R, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
Deposit date:2007-11-16
Release date:2008-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Trapping open and closed forms of FitE-A group III periplasmic binding protein.
Proteins, 75, 2008

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