3CHO
 
 | | Crystal structure of leukotriene a4 hydrolase in complex with 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide | | Descriptor: | ACETATE ION, Leukotriene A-4 hydrolase, N-[4-(benzyloxy)phenyl]glycinamide, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHP
 | | Crystal structure of leukotriene a4 hydrolase in complex with (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid | | Descriptor: | (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid, ACETATE ION, IMIDAZOLE, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHS
 | | Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid | | Descriptor: | (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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1S6Q
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681 | | Descriptor: | 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2004-01-26 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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1S9E
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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1S9G
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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2I5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor | | Descriptor: | (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE, MAGNESIUM ION, Reverse transcriptase/ribonuclease H P51 subunit, ... | | Authors: | Himmel, D.M, Sarafianos, S.G, Knight, J.L, Levy, R.M, Arnold, E. | | Deposit date: | 2006-08-24 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site.
Acs Chem.Biol., 1, 2006
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8IM6
 | | Crystal structure of HCoV 229E main protease in complex with PF07304814 | | Descriptor: | 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zhou, Y.R, Zeng, P, Zhang, J, Li, J. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural basis of main proteases of HCoV-229E bound to inhibitor PF-07304814 and PF-07321332.
Biochem.Biophys.Res.Commun., 657, 2023
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1S6P
 | | CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943 | | Descriptor: | 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2004-01-26 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
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5YGI
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4PPI
 | | Crystal structure of Bcl-xL hexamer | | Descriptor: | Bcl-2-like protein 1, GLYCEROL | | Authors: | Sreekanth, R, Yoon, H.S. | | Deposit date: | 2014-02-27 | | Release date: | 2015-03-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Structural transition in Bcl-xL and its potential association with mitochondrial calcium ion transport
Sci Rep, 5, 2015
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7F7W
 | | JAK2-JH2 | | Descriptor: | 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2 | | Authors: | Niu, L. | | Deposit date: | 2021-06-30 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms.
Blood Cancer J, 12, 2022
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8H5T
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8H5U
 | | Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with neutralizing nanobody Nb-021 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody Nb-021, ... | | Authors: | Yang, J, Lin, S, Lu, G.W. | | Deposit date: | 2022-10-13 | | Release date: | 2023-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Development of a bispecific nanobody conjugate broadly neutralizes diverse SARS-CoV-2 variants and structural basis for its broad neutralization.
Plos Pathog., 19, 2023
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6HZ2
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5YPS
 | | The structural basis of histone chaperoneVps75 | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Chen, Y, Zhang, Y, Dou, Y, Wang, M, Xu, S, Jiang, H, Limper, A, Su, D. | | Deposit date: | 2017-11-03 | | Release date: | 2018-11-07 | | Last modified: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Structural basis for the acetylation of histone H3K9 and H3K27 mediated by the histone chaperone Vps75 inPneumocystis carinii.
Signal Transduct Target Ther, 4, 2019
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3V6D
 | | Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7048 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
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5ZB5
 | | The structural basis of histone chaperoneVps75 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, NAP family histone chaperone vps75 | | Authors: | Chen, Y, Zhang, Y, Dou, Y, Wang, M, Xu, S, Jiang, H, Limper, A, Su, D. | | Deposit date: | 2018-02-09 | | Release date: | 2019-02-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structural basis for the acetylation of histone H3K9 and H3K27 mediated by the histone chaperone Vps75 inPneumocystis carinii.
Signal Transduct Target Ther, 4, 2019
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7WNV
 | | Crystal structure of mutant estrogen receptor alpha Y537S in complex with CO9 | | Descriptor: | (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide, Estrogen receptor | | Authors: | Xiao, Y, Lv, Y. | | Deposit date: | 2022-01-19 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray crystallography study and optimization of novel benzothiophene analogs as potent selective estrogen receptor covalent antagonists (SERCAs) with improved potency and safety profiles.
Bioorg.Chem., 141, 2023
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7EXC
 | | Crystal structure of T2R-TTL-1129A2 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Yang, J.H, Yan, W. | | Deposit date: | 2021-05-26 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Design and Synthesis of N-Substituted 3-Amino-beta-Carboline Derivatives as Potent alpha beta-Tubulin Degradation Agents
J.Med.Chem., 65, 2022
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5Y41
 | | Crystal Structure of LIGAND-BOUND NURR1-LBD | | Descriptor: | (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sreekanth, R, Lescar, J, Yoon, H.S. | | Deposit date: | 2017-07-31 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | PGE1 and PGA1 bind to Nurr1 and activate its transcriptional function.
Nat.Chem.Biol., 2020
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3V4I
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP | | Descriptor: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-15 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7983 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
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3V81
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-22 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8503 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
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3BGR
 | | Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-11-27 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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7CDA
 | | Crystal structure of T2R-TTL-PAC complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Chen, L.J, Chen, Q, Yu, Y, Yang, J.H. | | Deposit date: | 2020-06-19 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.659 Å) | | Cite: | Small Molecules Promote Selective Denaturation and Degradation of Tubulin Heterodimers through a Low-Barrier Hydrogen Bond.
J.Med.Chem., 65, 2022
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