2CCG
 
 | | Crystal structure of His-tagged S. aureus thymidylate kinase complexed with thymidine monophosphate (TMP) | | Descriptor: | THYMIDINE-5'-PHOSPHATE, THYMIDYLATE KINASE | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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2CCK
 | | CRYSTAL STRUCTURE OF UNLIGANDED S. AUREUS THYMIDYLATE KINASE | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDYLATE KINASE | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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2CCJ
 | | Crystal structure of S. aureus thymidylate kinase complexed with thymidine monophosphate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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2HNY
 | | Crystal Structure of E138K 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, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ren, J, Nichols, C.E, Stamp, A, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2006-07-13 | | Release date: | 2006-09-05 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.
Febs J., 273, 2006
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2HND
 | | Crystal Structure of K101E 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, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ren, J, Nichols, C.E, Stamp, A, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2006-07-12 | | Release date: | 2006-09-05 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.
Febs J., 273, 2006
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2HNZ
 | | Crystal Structure of E138K Mutant HIV-1 Reverse Transcriptase in Complex with PETT-2 | | Descriptor: | 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA, PHOSPHATE ION, Reverse transcriptase/ribonuclease H | | Authors: | Ren, J, Nichols, C.E, Stamp, A, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2006-07-13 | | Release date: | 2006-09-05 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.
Febs J., 273, 2006
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6Y85
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6Y7Z
 | | Fragment KCL_914 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1-adamantyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
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6Y8I
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6Y82
 | | Fragment KCL_804 in complex with MAP kinase p38-alpha | | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Fragment KCL_804 in complex with MAP kinase p38-alpha
To Be Published
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6Y8H
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6Y8M
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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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1K6J
 | | Crystal structure of Nmra, a negative transcriptional regulator (Monoclinic form) | | Descriptor: | CHLORIDE ION, NmrA | | Authors: | Stammers, D.K, Ren, J, Leslie, K, Nichols, C.E, Lamb, H.K, Cocklin, S, Dodds, A, Hawkins, A.R. | | Deposit date: | 2001-10-16 | | Release date: | 2002-02-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of the negative transcriptional regulator NmrA reveals a structural superfamily which includes the short-chain dehydrogenase/reductases.
EMBO J., 20, 2001
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1U8A
 | | Crystal Structure of Mycobacterium Tuberculosis Shikimate Kinase in Complex with Shikimate and ADP at 2.15 Angstrom Resolution | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Dhaliwal, B, Nichols, C.E, Ren, J, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-05 | | Release date: | 2004-10-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic studies of shikimate binding and induced conformational changes in Mycobacterium tuberculosis shikimate kinase.
Febs Lett., 574, 2004
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6Y7Y
 | | Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | 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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6Y81
 | | Fragment KCL_1088 in complex with MAP kinase p38-alpha | | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | 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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6Y80
 | | Fragment KCL_916 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.24 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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6YCW
 | | Fragment KCL_K767 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 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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6Y7X
 | | Fragment KCL_771 in complex with MAP kinase p38-alpha | | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 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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6Y7W
 | | Fragment KCL_1337 in complex with MAP kinase p38-alpha | | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.39 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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6YCU
 | | Fragment KCL_K777 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 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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5R7W
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1K6I
 | | Crystal structure of Nmra, a negative transcriptional regulator (Trigonal form) | | Descriptor: | CHLORIDE ION, NmrA | | Authors: | Stammers, D.K, Ren, J, Leslie, K, Nichols, C.E, Lamb, H.K, Cocklin, S, Dodds, A, Hawkins, A.R. | | Deposit date: | 2001-10-16 | | Release date: | 2001-12-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of the negative transcriptional regulator NmrA reveals a structural superfamily which includes the short-chain dehydrogenase/reductases.
EMBO J., 20, 2001
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1LWE
 | | CRYSTAL STRUCTURE OF M41L/T215Y MUTANT HIV-1 REVERSE TRANSCRIPTASE (RTMN) 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, HIV-1 REVERSE TRANSCRIPTASE, PHOSPHATE ION | | Authors: | Ren, J, Chamberlain, P.P, Nichols, C.E, Douglas, L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2002-05-31 | | Release date: | 2002-10-30 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215.
J.Virol., 76, 2002
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