5QCX
 
 | | Crystal structure of BACE complex with BMC007 | | Descriptor: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
5QD9
 | | Crystal structure of BACE complex with BMC005 | | Descriptor: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
1DXA
 | | BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*AP*CP*GP*AP*G)-3') | | Authors: | Yeh, H.J.C, Sayer, J.M, Liu, X, Altieri, A.S, Byrd, R.A, Lakshman, M.K, Yagi, H, Schurter, E.J, Gorenstein, D.G, Jerina, D.M. | | Deposit date: | 1995-09-01 | | Release date: | 1995-12-07 | | Last modified: | 2024-03-13 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of a nonanucleotide duplex with a dG mismatch opposite a 10S adduct derived from trans addition of a deoxyadenosine N6-amino group to (+)-(7R,8S,9S,10R)-7,8-dihydroxy-9,10-epoxy-7,8,9,10- tetrahydrobenzo[a]pyrene: an unusual syn glycosidic torsion angle at the modified dA
Biochemistry, 34, 1995
|
|
5QCP
 | | Crystal structure of BACE complex with BMC018 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
5QD5
 | | Crystal structure of BACE complex with BMC009 | | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
5QCU
 | | Crystal structure of BACE complex with BMC022 | | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
5QD6
 | | Crystal structure of BACE complex with BMC004 | | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
1DZC
 | | High resolution structure of acidic fibroblast growth factor. Mutant FGF-4-ALA-(24-154), 24 NMR structures | | Descriptor: | FIBROBLAST GROWTH FACTOR 1 | | Authors: | Lozano, R.M, Pineda-Lucena, A, Gonzalez, C, Jimenez, M.A, Cuevas, P, Redondo-Horcajo, M, Sanz, J.M, Rico, M, Gimenez-Gallego, G. | | Deposit date: | 2000-02-24 | | Release date: | 2000-03-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | 1H-NMR Structural Characterization of a Non Mitogenic, Vasodilatory, Ischemia-Protector and Neuromodulatory Acidic Fibroblast Growth Factor
Biochemistry, 39, 2000
|
|
1DPS
 | | THE CRYSTAL STRUCTURE OF DPS, A FERRITIN HOMOLOG THAT BINDS AND PROTECTS DNA | | Descriptor: | DPS, SODIUM ION | | Authors: | Grant, R.A, Filman, D.J, Finkel, S.E, Kolter, R, Hogle, J.M. | | Deposit date: | 1998-02-23 | | Release date: | 1998-09-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The crystal structure of Dps, a ferritin homolog that binds and protects DNA.
Nat.Struct.Biol., 5, 1998
|
|
7UQ2
 | | Vs.4 from T4 phage in complex with cGAMP | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, Vs.4 | | Authors: | Jenson, J.M, Chen, Z.J. | | Deposit date: | 2022-04-18 | | Release date: | 2023-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ubiquitin-like conjugation by bacterial cGAS enhances anti-phage defence.
Nature, 616, 2023
|
|
1DIC
 | | STRUCTURE OF 3,4-DICHLOROISOCOUMARIN-INHIBITED FACTOR D | | Descriptor: | 3,4-DICHLOROISOCOUMARIN, FACTOR D, OXYGEN ATOM | | Authors: | Cole, L.B, Kilpatrick, J.M, Chu, N, Babu, Y.S. | | Deposit date: | 1998-07-08 | | Release date: | 1999-07-22 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of 3,4-dichloroisocoumarin-inhibited factor D.
Acta Crystallogr.,Sect.D, 54, 1998
|
|
1DYU
 | | The active site base controls cofactor reactivity in Escherichia coli amine oxidase: X-ray crystallographic studies with mutational variants. | | Descriptor: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE | | Authors: | Murray, J.M, Wilmot, C.M, Saysell, C.G, Jaeger, J, Knowles, P.F, Phillips, S.E.V, McPherson, M.J. | | Deposit date: | 2000-02-08 | | Release date: | 2000-02-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | The Active Site Base Controls Cofactor Reactivity in Escherichia Coli Amine Oxidase : X-Ray Crystallographicstudies with Mutational Variants
Biochemistry, 38, 1999
|
|
7TJK
 | | S. cerevisiae ORC bound to 84 bp ARS1 DNA and Cdc6 (state 2) with docked Orc6 N-terminal domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6, DNA, ... | | Authors: | Schmidt, J.M, Yang, R, Kumar, A, Hunker, O, Bleichert, F. | | Deposit date: | 2022-01-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | A mechanism of origin licensing control through autoinhibition of S. cerevisiae ORC·DNA·Cdc6.
Nat Commun, 13, 2022
|
|
1DOX
 | | 1H AND 15N SEQUENTIAL ASSIGNMENT, SECONDARY STRUCTURE AND TERTIARY FOLD OF [2FE-2S] FERREDOXIN FROM SYNECHOCYSTIS SP. PCC 6803 | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FERREDOXIN [2FE-2S] | | Authors: | Lelong, C, Setif, P, Bottin, H, Andre, F, Neumann, J.M. | | Deposit date: | 1995-09-14 | | Release date: | 1996-03-08 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | 1H and 15N NMR sequential assignment, secondary structure, and tertiary fold of [2Fe-2S] ferredoxin from Synechocystis sp. PCC 6803.
Biochemistry, 34, 1995
|
|
1DZD
 | | High resolution structure of acidic fibroblast growth factor (27-154), 24 NMR structures | | Descriptor: | ACIDIC FIBROBLAST GROWTH FACTOR | | Authors: | Lozano, R.M, Pineda-Lucena, A, Gonzalez, C, Jimenez, M.A, Cuevas, P, Redondo-Horcajo, M, Sanz, J.M, Rico, M, Gimenez-Gallego, G. | | Deposit date: | 2000-02-24 | | Release date: | 2000-03-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | 1H-NMR Structural Characterization of a Non Mitogenic, Vasodilatory, Ischemia-Protector and Neuromodulatory Acidic Fibroblast Growth Factor
Biochemistry, 39, 2000
|
|
7TZ1
 | | Crystal Structure of a Mycobacteriophage Cluster A2 Immunity Repressor:DNA Complex | | Descriptor: | DNA (5'-D(P*CP*CP*CP*GP*CP*TP*TP*GP*AP*CP*AP*GP*CP*CP*AP*CP*CP*GP*AP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*CP*GP*GP*TP*GP*GP*CP*TP*GP*TP*CP*AP*AP*GP*CP*GP*GP*G)-3'), Immunity repressor | | Authors: | McGinnis, R.J, Brambley, C.A, Stamey, B, Green, W.C, Gragg, K.N, Cafferty, E.R, Terwilliger, T.C, Hammel, M, Hollis, T.J, Miller, J.M, Gainey, M.D, Wallen, J.R. | | Deposit date: | 2022-02-15 | | Release date: | 2022-07-20 | | Last modified: | 2022-07-27 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | A monomeric mycobacteriophage immunity repressor utilizes two domains to recognize an asymmetric DNA sequence.
Nat Commun, 13, 2022
|
|
7TJJ
 | | S. cerevisiae ORC bound to 84 bp ARS1 DNA and Cdc6 (state 1) with docked Orc6 N-terminal domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6, DNA, ... | | Authors: | Schmidt, J.M, Yang, R, Kumar, A, Hunker, O, Bleichert, F. | | Deposit date: | 2022-01-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | A mechanism of origin licensing control through autoinhibition of S. cerevisiae ORC·DNA·Cdc6.
Nat Commun, 13, 2022
|
|
1DOY
 | | 1H AND 15N SEQUENTIAL ASSIGNMENT, SECONDARY STRUCTURE AND TERTIARY FOLD OF [2FE-2S] FERREDOXIN FROM SYNECHOCYSTIS SP. PCC 6803 | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FERREDOXIN [2FE-2S] | | Authors: | Lelong, C, Setif, P, Bottin, H, Andre, F, Neumann, J.M. | | Deposit date: | 1995-09-14 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | SOLUTION NMR | | Cite: | 1H and 15N NMR sequential assignment, secondary structure, and tertiary fold of [2Fe-2S] ferredoxin from Synechocystis sp. PCC 6803.
Biochemistry, 34, 1995
|
|
7SZ3
 | | Mouse PARP13/ZAP ZnF5-WWE1-WWE2 bound to ADPr | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Ayanath Kuttiyatveetil, J.R, Pascal, J.M. | | Deposit date: | 2021-11-25 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures and functional analysis of the ZnF5-WWE1-WWE2 region of PARP13/ZAP define a distinctive mode of engaging poly(ADP-ribose).
Cell Rep, 41, 2022
|
|
7TJI
 | | S. cerevisiae ORC bound to 84 bp ARS1 DNA and Cdc6 (state 2) with flexible Orc6 N-terminal domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6, DNA, ... | | Authors: | Schmidt, J.M, Yang, R, Kumar, A, Hunker, O, Bleichert, F. | | Deposit date: | 2022-01-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | A mechanism of origin licensing control through autoinhibition of S. cerevisiae ORC·DNA·Cdc6.
Nat Commun, 13, 2022
|
|
7TIN
 | | The Structure of S. aureus MenD | | Descriptor: | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Johnston, J.M, Stanborough, T, Ho, N.A.T, Akazong, E.W, Jiao, W. | | Deposit date: | 2022-01-14 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Allosteric inhibition of Staphylococcus aureus MenD by 1,4-dihydroxy naphthoic acid: a feedback inhibition mechanism of the menaquinone biosynthesis pathway.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 378, 2023
|
|
7TJH
 | | S. cerevisiae ORC bound to 84 bp ARS1 DNA and Cdc6 (state 1) with flexible Orc6 N-terminal domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6, DNA, ... | | Authors: | Schmidt, J.M, Yang, R, Kumar, A, Hunker, O, Bleichert, F. | | Deposit date: | 2022-01-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | A mechanism of origin licensing control through autoinhibition of S. cerevisiae ORC·DNA·Cdc6.
Nat Commun, 13, 2022
|
|
5K8V
 | | Crystal Structure of Mus musculus Protein Arginine Methyltransferase 4 (CARM1 130-487) with CP1 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-05-31 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural studies of protein arginine methyltransferase 2 reveal its interactions with potential substrates and inhibitors.
FEBS J., 284, 2017
|
|
5QD1
 | | Crystal structure of BACE complex with BMC011 | | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
5QCZ
 | | Crystal structure of BACE complex with BMC015 | | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
|
|
