6SOI
 
 | | Fragment N13788a in complex with MAP kinase p38-alpha | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SOT
 | | Fragment N11290a in complex with MAP kinase p38-alpha | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SP9
 | | Fragment KCL802 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-31 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SOU
 | | Fragment N13565a in complex with MAP kinase p38-alpha | | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SO4
 | | Fragment RZ132 in complex with MAP kinase p38-alpha | | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SOD
 | | Fragment N14056a in complex with MAP kinase p38-alpha | | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SOV
 | | Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-30 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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1NVD
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NR5
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, NAD and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-23 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVE
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NRX
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-26 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVB
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVA
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and ADP | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NUA
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-31 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1K6X
 | | Crystal structure of Nmra, a negative transcriptional regulator in complex with NAD at 1.5 A resolution (Trigonal form) | | Descriptor: | CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NmrA | | Authors: | Stammers, D.K, Ren, J, Leslie, K, Nichols, C.E, Lamb, H.K, Cocklin, S, Dodds, A, Hawkins, A.R. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of the negative transcriptional regulator NmrA reveals a structural superfamily which includes the short-chain dehydrogenase/reductases.
EMBO J., 20, 2002
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6Y8M
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1S1T
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781 | | Descriptor: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, PHOSPHATE ION, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1X
 | | Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1V
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651 | | Descriptor: | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1W
 | | Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781 | | Descriptor: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1U
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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2OPQ
 | | Crystal Structure of L100I Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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2OPP
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Chan, S.J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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2OPR
 | | Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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2OPS
 | | Crystal Structure of Y188C Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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