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2XC0
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BU of 2xc0 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBX
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BU of 2xbx by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC5
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BU of 2xc5 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-16
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
4BEL
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BU of 4bel by Molmil
BACE2 XAPERONE COMPLEX
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-03-11
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
4BFB
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BU of 4bfb by Molmil
BACE2 XAPERONE COMPLEX
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, XA4813
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-03-18
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZOV
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BU of 3zov by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-02-25
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKQ
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BU of 3zkq by Molmil
BACE2 XAPERONE COMPLEX
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-24
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKM
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BU of 3zkm by Molmil
BACE2 FAB COMPLEX
Descriptor: BETA-SECRETASE 2, DIMETHYL SULFOXIDE, FAB HEAVY CHAIN, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKG
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BU of 3zkg by Molmil
BACE2 MUTANT APO STRUCTURE
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKI
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BU of 3zki by Molmil
BACE2 MUTANT STRUCTURE WITH LIGAND
Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKS
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BU of 3zks by Molmil
BACE2 XAPERONE COMPLEX WITH INHIBITOR
Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, XA4813
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-24
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZL7
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BU of 3zl7 by Molmil
BACE2 FYNOMER COMPLEX
Descriptor: BETA-SECRETASE 2, FYNOMER 2B-H11
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-28
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZKN
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BU of 3zkn by Molmil
BACE2 FAB INHIBITOR COMPLEX
Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, DIMETHYL SULFOXIDE, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
4LKO
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BU of 4lko by Molmil
Crystal structure of human DPP-IV in complex with BMS-744891
Descriptor: 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4
Authors:Klei, H.E.
Deposit date:2013-07-08
Release date:2013-09-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
2SOC
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BU of 2soc by Molmil
NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, TWO REPRESENTATIVE MINIMUM ENERGY PARTIALLY HELICAL STRUCTURES
Descriptor: SANDOSTATIN
Authors:Melacini, G, Zhu, Q, Goodman, M.
Deposit date:1996-11-26
Release date:1997-04-21
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Multiconformational NMR analysis of sandostatin (octreotide): equilibrium between beta-sheet and partially helical structures.
Biochemistry, 36, 1997
3BUH
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BU of 3buh by Molmil
BACE-1 complexed with compound 4
Descriptor: 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1
Authors:Kuglstatter, A, Hennig, M.
Deposit date:2008-01-02
Release date:2008-03-11
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
2JJK
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BU of 2jjk by Molmil
FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR
Descriptor: FRUCTOSE-1,6-BISPHOSPHATASE 1, N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
Authors:Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Hebeisen, P.
Deposit date:2008-04-09
Release date:2008-07-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites.
Bioorg.Med.Chem.Lett., 18, 2008
1NU6
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BU of 1nu6 by Molmil
Crystal structure of human Dipeptidyl Peptidase IV (DPP-IV)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase IV, MERCURY (II) ION
Authors:Hennig, M, Stihle, M, Thoma, R, Ruf, A.
Deposit date:2003-01-31
Release date:2003-08-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Basis of Proline-Specific Exopeptidase Activity as Observed in Human Dipeptidyl Peptidase-IV.
Structure, 11, 2003
1JRH
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BU of 1jrh by Molmil
COMPLEX (ANTIBODY/ANTIGEN)
Descriptor: ANTIBODY A6, INTERFERON-GAMMA RECEPTOR ALPHA CHAIN
Authors:Winkler, F.K, Sogabe, S.
Deposit date:1997-09-23
Release date:1998-03-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Neutralizing epitopes on the extracellular interferon gamma receptor (IFNgammaR) alpha-chain characterized by homolog scanning mutagenesis and X-ray crystal structure of the A6 fab-IFNgammaR1-108 complex.
J.Mol.Biol., 273, 1997
1SOC
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BU of 1soc by Molmil
NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE
Descriptor: SANDOSTATIN
Authors:Melacini, G, Zhu, Q, Goodman, M.
Deposit date:1996-11-26
Release date:1997-04-21
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Multiconformational NMR analysis of sandostatin (octreotide): equilibrium between beta-sheet and partially helical structures.
Biochemistry, 36, 1997
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