2LEU
 
 | | HIGH RESOLUTION 1H NMR STUDY OF LEUCOCIN A IN 90% AQUEOUS TRIFLUOROETHANOL (TFE) (0.1% TFA), 18 STRUCTURES | | Descriptor: | LEUCOCIN A | | Authors: | Gallagher, N.L.F, Sailer, M, Niemczura, W.P, Nakashima, T.T, Stiles, M.E, Vederas, J.C. | | Deposit date: | 1997-05-20 | | Release date: | 1997-11-26 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure of leucocin A in trifluoroethanol and dodecylphosphocholine micelles: spatial location of residues critical for biological activity in type IIa bacteriocins from lactic acid bacteria.
Biochemistry, 36, 1997
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8EA6
 | | NKG2D complexed with inhibitor 3e | | Descriptor: | N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA5
 | | NKG2D complexed with inhibitor 1a | | Descriptor: | (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione, NKG2-D type II integral membrane protein, TRIETHYLENE GLYCOL | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA9
 | | NKG2D complexed with inhibitor 4d | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAA
 | | NKG2D complexed with inhibitor 4e | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA8
 | | NKG2D complexed with inhibitor 4a | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAB
 | | NKG2D complexed with inhibitor 4f | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA7
 | | NKG2D complexed with inhibitor 3g | | Descriptor: | (4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, DI(HYDROXYETHYL)ETHER, NKG2-D type II integral membrane protein | | Authors: | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | Deposit date: | 2022-08-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-05-10 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Identification of small-molecule protein-protein interaction inhibitors for NKG2D.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6CU2
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6CT8
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8EV1
 | | Dual Modulators | | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
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8EV2
 | | Dual Modulators | | Descriptor: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
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8ES5
 | | Aha1 domain protein from Pseudomonas aeruginosa | | Descriptor: | Activator of HSP90 ATPase | | Authors: | Colautti, J, Whitney, J.C. | | Deposit date: | 2022-10-13 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Lack of evidence that Pseudomonas aeruginosa AmpDh3-PA0808 constitute a type VI secretion system effector-immunity pair.
Mol.Microbiol., 119, 2023
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6DL9
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,6-Cl-phenyldiketoacid | | Descriptor: | 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid, MAGNESIUM ION, Malate synthase G | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
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6DLJ
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8F0Q
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the acylsulfonamide inhibitor GDC-0310 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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8F0P
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-1305 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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8F0S
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-9296 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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8F0R
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the arylsulfonamide inhibitor GNE-3565 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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1HMP
 | | THE CRYSTAL STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH BOUND GMP | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE GUANINE PHOSPHORIBOSYL-TRANSFERASE | | Authors: | Eads, J.C, Scapin, G, Xu, Y, Grubmeyer, C, Sacchettini, J.C. | | Deposit date: | 1994-06-03 | | Release date: | 1995-06-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of human hypoxanthine-guanine phosphoribosyltransferase with bound GMP.
Cell(Cambridge,Mass.), 78, 1994
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8F3C
 | | Cryo-EM consensus structure of Escherichia coli que-PEC (paused elongation complex) RNA Polymerase minus preQ1 ligand | | Descriptor: | DNA (38-MER), DNA (39-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Porta, J.C, Chauvier, A, Deb, I, Ellinger, E, Frank, A.T, Meze, K, Ohi, M.D, Walter, N.G. | | Deposit date: | 2022-11-09 | | Release date: | 2023-06-21 | | Last modified: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for control of bacterial RNA polymerase pausing by a riboswitch and its ligand.
Nat.Struct.Mol.Biol., 30, 2023
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8EVW
 | | DdlA from Pseudomonas aeruginosa PAO1 in complex with ATP and D-ala-D-ala | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-alanine--D-alanine ligase A, ... | | Authors: | Pederick, J.L, Woolman, J.C, Bruning, J.B. | | Deposit date: | 2022-10-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Febs J., 290, 2023
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8EVX
 | | DdlA from Pseudomonas aeruginosa PAO1 in complex with ADP and phosphorylated D-cycloserine | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-alanine--D-alanine ligase A, MAGNESIUM ION, ... | | Authors: | Pederick, J.L, Woolman, J.C, Bruning, J.B. | | Deposit date: | 2022-10-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Febs J., 290, 2023
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8EVV
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8EVY
 | | DdlB from Pseudomonas aeruginosa PAO1 in complex with ATP and D-ala-D-ala | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-alanine--D-alanine ligase B, ... | | Authors: | Pederick, J.L, Woolman, J.C, Bruning, J.B. | | Deposit date: | 2022-10-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Febs J., 290, 2023
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