6HZ2
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6KNZ
| Crystal structure of T2R-TTL-KXO1 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide, CALCIUM ION, ... | Authors: | Chen, Q, Yu, Y. | Deposit date: | 2019-08-07 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.475 Å) | Cite: | Reversible binding of the anticancer drug KXO1 (tirbanibulin) to the colchicine-binding site of beta-tubulin explains KXO1's low clinical toxicity. J.Biol.Chem., 294, 2019
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2IAJ
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4BV6
| Refined crystal structure of the human Apoptosis inducing factor | Descriptor: | APOPTOSIS-INDUCING FACTOR 1, MITOCHONDRIAL, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Martinez-Julvez, M, Herguedas, B, Hermoso, J.A, Ferreira, P, Villanueva, R, Medina, M. | Deposit date: | 2013-06-25 | Release date: | 2014-09-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Insights Into the Coenzyme Mediated Monomer-Dimer Transition of the Pro-Apoptotic Apoptosis Inducing Factor. Biochemistry, 53, 2014
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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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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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7CBZ
| Crystal structure of T2R-TTL-A31 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide, CALCIUM ION, ... | Authors: | Yang, J.H, Yan, W. | Deposit date: | 2020-06-15 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Design, Synthesis, and Bioactivity Evaluation of Dual-Target Inhibitors of Tubulin and Src Kinase Guided by Crystal Structure. J.Med.Chem., 64, 2021
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7DYS
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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: | 2024-10-09 | 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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2BE2
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 | Descriptor: | 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Himmel, D.M, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Nguyen, C.H, Grierson, D.S, Arnold, E. | Deposit date: | 2005-10-21 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains. J.Med.Chem., 48, 2005
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2B5J
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481 | Descriptor: | (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE, MANGANESE (II) ION, Reverse transcriptase P51 SUBUNIT, ... | Authors: | Himmel, D.H, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Mguyen, C.H, Grierson, D.S, Arnold, E. | Deposit date: | 2005-09-28 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains. J.Med.Chem., 48, 2005
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2BAN
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R157208 | Descriptor: | 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE, MANGANESE (II) ION, Reverse transcriptase P51 subunit, ... | Authors: | Das, K, Arnold, E. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains. J.Med.Chem., 48, 2005
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4G1Q
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | Deposit date: | 2012-07-11 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase. Nat Chem, 5, 2013
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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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2ZE2
| Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | Deposit date: | 2007-12-05 | Release date: | 2008-02-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.9 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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2ZD1
| Crystal Structure of 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: | 2007-11-16 | Release date: | 2008-02-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 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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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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5TXL
| STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 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*GP)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXN
| STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXM
| STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXO
| STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.546 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXP
| STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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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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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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