5DQ1
 
 | | Endothiapepsin in complex with fragment 34 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.489 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DQ2
 | | Endothiapepsin in complex with fragment 48 | | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.514 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DR4
 | | Endothiapepsin in complex with fragment 231 | | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4D91
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4D9W
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7NL8
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7NHW
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1JGU
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE, Antibody Heavy Chain, Antibody Light Chain, ... | | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | | Deposit date: | 2001-06-26 | | Release date: | 2001-12-05 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
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7NRG
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7OC2
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295 | | Descriptor: | Cyclic 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE-(7-3)-7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE-(7-19)-N-ACETYL-L-CYSTEINE-(8-25)-[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID-()-(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2021-04-25 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7O2M
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289 | | Descriptor: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, Genome polyprotein | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2021-03-30 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7O55
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7OBV
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7O04
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7O6S
 | | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine | | Descriptor: | CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gardonyi, M, Heine, A, Klebe, G. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
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1Y5X
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1Y5W
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1Y5V
 | | tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2004-12-03 | | Release date: | 2005-12-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1JGV
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | Antibody Heavy Chain, Antibody Light Chain | | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | | Deposit date: | 2001-06-26 | | Release date: | 2001-12-05 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
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1OQ5
 | | CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | | Authors: | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | | Deposit date: | 2003-03-07 | | Release date: | 2004-03-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
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4Y35
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4Y37
 | | Endothiapepsin in complex with fragement 305 | | Descriptor: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3A
 | | Endothiapepsin in complex with fragment 181 | | Descriptor: | 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
To Be Published
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4Y3D
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4Y39
 | | Endothiapepsin in complex with fragment 75 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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