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1OJR
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BU of 1ojr by Molmil
L-rhamnulose-1-phosphate aldolase from Escherichia coli (mutant E192A)
Descriptor: 1,4-DIETHYLENE DIOXIDE, Dihydroxyacetone, GLYCEROL, ...
Authors:Kroemer, M, Merkel, I, Schulz, G.E.
Deposit date:2003-07-15
Release date:2003-09-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure and Catalytic Mechanism of L-Rhamnulose-1-Phosphate Aldolase.
Biochemistry, 42, 2003
1GT7
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BU of 1gt7 by Molmil
L-rhamnulose-1-phosphate aldolase from Escherichia coli
Descriptor: PHOSPHOGLYCOLOHYDROXAMIC ACID, RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION
Authors:Kroemer, M, Schulz, G.E.
Deposit date:2002-01-14
Release date:2002-05-03
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Structure of L-Rhamnulose-1-Phosphate Aldolase (Class II) Solved by Low-Resolution Sir Phasing and 20-Fold Ncs Averaging
Acta Crystallogr.,Sect.D, 58, 2002
3KGA
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BU of 3kga by Molmil
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor
Descriptor: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
Authors:Kroemer, M, Velcicky, J, Izaac, A, Be, C, Huppertz, C, Pflieger, D, Schlapbach, A, Scheufler, C.
Deposit date:2009-10-28
Release date:2010-01-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
Bioorg.Med.Chem.Lett., 20, 2010
3M2W
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BU of 3m2w by Molmil
Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor
Descriptor: 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
Authors:Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C.
Deposit date:2010-03-08
Release date:2010-07-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
2F7M
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BU of 2f7m by Molmil
Crystal Structure of Unliganded Human FPPS
Descriptor: Farnesyl Diphosphate Synthase, PHOSPHATE ION
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-01
Release date:2006-02-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F9K
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BU of 2f9k by Molmil
Crystal structure of human FPPS in complex with Zoledronate and Zn2+
Descriptor: Farnesyl Diphosphate Synthase, PHOSPHATE ION, ZINC ION, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-06
Release date:2006-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F8C
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BU of 2f8c by Molmil
Crystal structure of FPPS in complex with Zoledronate
Descriptor: Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F92
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BU of 2f92 by Molmil
Crystal structure of human FPPS in complex with alendronate
Descriptor: 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-05
Release date:2006-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F8Z
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BU of 2f8z by Molmil
Crystal structure of human FPPS in complex with zoledronate and isopentenyl diphosphate
Descriptor: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl Diphosphate Synthase, MAGNESIUM ION, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F89
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BU of 2f89 by Molmil
Crystal structure of human FPPS in complex with pamidronate
Descriptor: Farnesyl Diphosphate Synthase, MANGANESE (II) ION, PAMIDRONATE, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F94
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BU of 2f94 by Molmil
Crystal structure of human FPPS in complex with ibandronate
Descriptor: Farnesyl Diphosphate Synthase, IBANDRONATE, PHOSPHATE ION, ...
Authors:Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W.
Deposit date:2005-12-05
Release date:2006-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2FOM
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BU of 2fom by Molmil
Dengue Virus NS2B/NS3 Protease
Descriptor: CHLORIDE ION, GLYCEROL, polyprotein
Authors:Schiering, N, Kroemer, M, Renatus, M, Erbel, P, D'Arcy, A.
Deposit date:2006-01-13
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
2HD5
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BU of 2hd5 by Molmil
USP2 in complex with ubiquitin
Descriptor: Polyubiquitin, Ubiquitin carboxyl-terminal hydrolase 2, ZINC ION
Authors:Renatus, M, Kroemer, M.
Deposit date:2006-06-20
Release date:2006-08-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural Basis of Ubiquitin Recognition by the Deubiquitinating Protease USP2.
Structure, 14, 2006
2PRN
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BU of 2prn by Molmil
RHODOPSEUDOMONAS BLASTICA PORIN, TRIPLE MUTANT E1M, E99W, A116W
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, PORIN
Authors:Maveyraud, L, Schmid, B, Schulz, G.E.
Deposit date:1998-06-12
Release date:1999-01-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Porin mutants with new channel properties.
Protein Sci., 7, 1998
3KRR
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BU of 3krr by Molmil
Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor
Descriptor: 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2
Authors:Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C.
Deposit date:2009-11-19
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
4N8E
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BU of 4n8e by Molmil
DPP4 complexed with compound 12a
Descriptor: 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4N8D
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BU of 4n8d by Molmil
DPP4 complexed with syn-7aa
Descriptor: 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
2FP7
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BU of 2fp7 by Molmil
West Nile Virus NS2B/NS3protease in complex with Bz-Nle-Lys-Arg-Arg-H
Descriptor: Genome polyprotein, N-benzoyl-L-norleucyl-L-lysyl-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-argininamide
Authors:Schiering, N, D'Arcy, A, Erbel, P.
Deposit date:2006-01-16
Release date:2006-03-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
3LPB
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BU of 3lpb by Molmil
Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor
Descriptor: N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide, Tyrosine-protein kinase JAK2
Authors:Tavares, G.A, Pissot-Soldermann, C, Gerspacher, M, Furet, P, Kroemer, M.
Deposit date:2010-02-05
Release date:2010-04-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3UGC
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BU of 3ugc by Molmil
Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594
Descriptor: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, MALONATE ION, Tyrosine-protein kinase JAK2
Authors:Scheufler, C, Tavares, G.A, Manley, P.W, Pissot-Soldermann, C, Kroemer, M.
Deposit date:2011-11-02
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent.
Cancer Discov, 2, 2012
4GJB
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BU of 4gjb by Molmil
Crystal structure of renin in complex with NVP-BBV031 (compound 6)
Descriptor: (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJ9
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BU of 4gj9 by Molmil
Crystal structure of renin in complex with GP055321 (compound 4)
Descriptor: (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJA
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BU of 4gja by Molmil
Crystal structure of renin in complex with NVP-AYL747 (compound 5)
Descriptor: (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJC
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BU of 4gjc by Molmil
Crystal structure of renin in complex with NVP-BCH965 (compound 9)
Descriptor: (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJ8
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BU of 4gj8 by Molmil
Crystal structure of renin in complex with PKF909-724 (compound 3)
Descriptor: (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013

 

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