7XBZ
 
 | | Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2022-03-22 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
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1OWZ
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol | | Descriptor: | 4-FLUOROPHENETHYL ALCOHOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-31 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OV5
 | | T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol | | Descriptor: | 2-ALLYLPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-25 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OV7
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol | | Descriptor: | 2-ALLYL-6-METHYL-PHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-25 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OVJ
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 3-Fluoro-2-Methyl_Aniline | | Descriptor: | 3-FLUORO-2-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-26 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OVK
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with N-Allyl-Aniline | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-26 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OVH
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline | | Descriptor: | 2-CHLORO-6-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-26 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1OWY
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline | | Descriptor: | 2-PROPYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2003-03-31 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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1LGW
 | | T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline | | Descriptor: | 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LGU
 | | T4 Lysozyme Mutant L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LGX
 | | T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline | | Descriptor: | 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI3
 | | T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol | | Descriptor: | 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI6
 | | T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole | | Descriptor: | 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI2
 | | T4 Lysozyme Mutant L99A/M102Q Bound by Phenol | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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7WID
 | | Crystal structure of Staphylococcus aureus ClpP in complex with ZG180 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2022-01-03 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
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7WH5
 | | Crystal structure of human ClpP in complex with ZG180 | | Descriptor: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2021-12-29 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
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170D
 | | SOLUTION STRUCTURE OF A DNA DODECAMER CONTAINING THE ANTI-NEOPLASTIC AGENT ARABINOSYLCYTOSINE: COMBINED USE OF NMR, RESTRAINED MOLECULAR DYNAMICS AND FULL RELAXATION MATRIX REFINEMENT | | Descriptor: | DNA/RNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*T)-R(P*CAR)-D(P*GP*CP*G)-3') | | Authors: | Schweitzer, B.I, Mikita, T, Kellogg, G.W, Gardner, K.H, Beardsley, G.P. | | Deposit date: | 1994-03-14 | | Release date: | 1994-07-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a DNA dodecamer containing the anti-neoplastic agent arabinosylcytosine: combined use of NMR, restrained molecular dynamics, and full relaxation matrix refinement.
Biochemistry, 33, 1994
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171D
 | | SOLUTION STRUCTURE OF A DNA DODECAMER CONTAINING THE ANTI-NEOPLASTIC AGENT ARABINOSYLCYTOSINE: COMBINED USE OF NMR, RESTRAINED MOLECULAR DYNAMICS AND FULL RELAXATION MATRIX REFINEMENT | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Schweitzer, B.I, Mikita, T, Kellogg, G.W, Gardner, K.H, Beardsley, G.P. | | Deposit date: | 1994-03-14 | | Release date: | 1994-07-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a DNA dodecamer containing the anti-neoplastic agent arabinosylcytosine: combined use of NMR, restrained molecular dynamics, and full relaxation matrix refinement.
Biochemistry, 33, 1994
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1Z6J
 | | Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | | Descriptor: | 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE, CALCIUM ION, Coagulation factor VII, ... | | Authors: | Schweitzer, B.A, Neumann, W.L, Rahman, H.K, Kusturin, C.L, Sample, K.R, Poda, G.I, Kurumbail, R.G, Stevens, A.M, Stegeman, R.A, Stallings, W.C. | | Deposit date: | 2005-03-22 | | Release date: | 2005-05-03 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
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5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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9BI8
 | | Crystal structure of inhibitor GNE-6893 bound to HPK1 | | Descriptor: | (3R,4S)-4-methyloxolan-3-yl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase kinase 1, ... | | Authors: | Kiefer, J.R, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Choo, E.F, Heffron, T.P, Wei, B, Siu, M. | | Deposit date: | 2024-04-22 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
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9BJ1
 | | Crystal structure of inhibitor GNE-6893 bound to HPK1 | | Descriptor: | (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one, 1,2-ETHANEDIOL, ... | | Authors: | Kiefer, J.R, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Choo, E.F, Heffron, T.P, Wei, B, Siu, M. | | Deposit date: | 2024-04-24 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
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1PQ4
 | | Crystal structure of ZnuA | | Descriptor: | ZINC ION, periplasmic binding protein component of an ABC type zinc uptake transporter | | Authors: | Banerjee, S, Wei, B, Bhattacharyya-Pakrasi, M, Pakrasi, H.B, Smith, T.J. | | Deposit date: | 2003-06-17 | | Release date: | 2003-11-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Determinants of Metal Specificity in the Zinc Transport Protein ZnuA from Synechocystis 6803.
J.Mol.Biol., 333, 2003
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