8AQB
 
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257 | | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, ACETATE ION, Serine protease NS3, ... | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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8AQA
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2260 | | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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8AOK
 | | Complex of PD-L1 with VHH6 | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kang-Pettinger, T, Hall, G. | | Deposit date: | 2022-08-08 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification, binding, and structural characterization of single domain anti-PD-L1 antibodies inhibitory of immune regulatory proteins PD-1 and CD80.
J.Biol.Chem., 299, 2023
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8AOM
 | | Complex of PD-L1 with VHH1 | | Descriptor: | MAGNESIUM ION, Programmed cell death 1 ligand 1, VHH6 | | Authors: | Kang-Pettinger, T, Hall, G. | | Deposit date: | 2022-08-08 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Identification, binding, and structural characterization of single domain anti-PD-L1 antibodies inhibitory of immune regulatory proteins PD-1 and CD80.
J.Biol.Chem., 299, 2023
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8AM0
 | | Crystal structure of human T1061E PI3Kalpha in complex with its regulatory subunit and the inhibitor GDC-0077 (Inavolisib) | | Descriptor: | (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Goncalves, M, Johnson, J.L, Roewer, K.M. | | Deposit date: | 2022-08-02 | | Release date: | 2023-12-13 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.818 Å) | | Cite: | Epinephrine inhibits PI3K alpha via the Hippo kinases.
Cell Rep, 42, 2023
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5JMV
 | | Crystal structure of mjKae1-pfuPcc1 complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, Probable bifunctional tRNA threonylcarbamoyladenosine biosynthesis protein, ... | | Authors: | Wan, L, Sicheri, F. | | Deposit date: | 2016-04-29 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3864696 Å) | | Cite: | Structural and functional characterization of KEOPS dimerization by Pcc1 and its role in t6A biosynthesis.
Nucleic Acids Res., 44, 2016
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5LSP
 | | 107_A07 Fab in complex with fragment of the Met receptor | | Descriptor: | 107_A07 Fab heavy chain, 107_A07 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | DiCara, D, Chirgadze, D.Y, Pope, A, Karatt-Vellatt, A, Winter, A, van den Heuvel, J, Gherardi, E, McCafferty, J. | | Deposit date: | 2016-09-05 | | Release date: | 2017-09-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Characterization and structural determination of a new anti-MET function-blocking antibody with binding epitope distinct from the ligand binding domain.
Sci Rep, 7, 2017
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5LOF
 | | Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O. | | Deposit date: | 2016-08-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
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5LDN
 | | A viral capsid:antibody complex | | Descriptor: | Hexon protein,hexon capsid, antibody | | Authors: | James, L. | | Deposit date: | 2016-06-27 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Antibody-antigen kinetics constrain intracellular humoral immunity.
Sci Rep, 6, 2016
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7ZQ1
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2205 | | Descriptor: | 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-04-29 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZPD
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293 | | Descriptor: | 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-04-27 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZQF
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2206 | | Descriptor: | 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, Serine protease NS3, ... | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-04-29 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZTM
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2128 | | Descriptor: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-05-10 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZUM
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2130 | | Descriptor: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-05-12 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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7ZV4
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2195 | | Descriptor: | 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-05-13 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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5J2M
 | | HIV-1 reverse transcriptase in complex with DNA and EFdA-triphosphate, a translocation-defective RT inhibitor | | Descriptor: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2016-03-29 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.432 Å) | | Cite: | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
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5J2A
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5J2F
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5J2P
 | | HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and a second EFdA-MP at the N-(pre-translocation) site | | Descriptor: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ... | | Authors: | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2016-03-29 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
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5J6H
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5LDE
 | | Crystal structure of a vFLIP-IKKgamma stapled peptide dimer | | Descriptor: | Immunoglobulin G-binding protein G,Viral FLICE protein, Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, ... | | Authors: | Barrett, T. | | Deposit date: | 2016-06-24 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | IKK gamma-Mimetic Peptides Block the Resistance to Apoptosis Associated with Kaposi's Sarcoma-Associated Herpesvirus Infection.
J. Virol., 91, 2017
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5J2D
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5J2B
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5J2H
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5LRQ
 | | BRD4 in complex with ERK5 inhibitor XMD8-92 | | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Martin, M.P, Noble, M.E.M. | | Deposit date: | 2016-08-19 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
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