2BBB
 
 | | Structure of HIV1 protease and hh1_173_3a complex. | | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | | Deposit date: | 2005-10-17 | | Release date: | 2005-11-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains
Bioorg.Med.Chem.Lett., 16, 2006
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2BB9
 | | Structure of HIV1 protease and AKC4p_133a complex. | | Descriptor: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | | Deposit date: | 2005-10-17 | | Release date: | 2005-11-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains
Bioorg.Med.Chem.Lett., 16, 2006
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1NPA
 | | crystal structure of HIV-1 protease-hup | | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein | | Authors: | Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A. | | Deposit date: | 2003-01-17 | | Release date: | 2004-01-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex.
J.MED.CHEM., 40, 1997
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1NPW
 | | Crystal structure of HIV protease complexed with LGZ479 | | Descriptor: | CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER, POL polyprotein | | Authors: | Smith III, A.B. | | Deposit date: | 2003-01-20 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
J.Med.Chem., 46, 2003
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6SES
 | | Tubulin-B2 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Guo, B, Rodriguez-Gabin, A, Prota, A.E, Muehlethaler, T, Zhang, N, Ye, K, Steinmetz, M.O, Band Horwitz, S, Smith III, A.B, McDaid, H.M. | | Deposit date: | 2019-07-30 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Refinement of the Tubulin Ligand (+)-Discodermolide to Attenuate Chemotherapy-Mediated Senescence.
Mol.Pharmacol., 98, 2020
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7LO6
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8FM0
 | | HIV-1 gp120 complex with CJF-III-214 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM7
 | | HIV-1 gp120 complex with CJF-III-192 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM3
 | | HIV-1 gp120 complex with CJF-III-288 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FLZ
 | | HIV-1 gp120 complex with CJF-III-049-S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM2
 | | HIV-1 gp120 complex with CJF-III-289 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, IMIDAZOLE, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM5
 | | HIV-1 gp120 complex with DY-III-065 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FLY
 | | HIV-1 gp120 complex with BNM-III-170 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7LOK
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8FM8
 | | HIV-1 gp120 complex with CJF-IV-046 | | Descriptor: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM4
 | | HIV-1 gp120 complex with CJF-IV-047 | | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GD1
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with ZXC-I-092 | | Descriptor: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD5
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-102 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD0
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with TFH-I-070-A6 | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GCZ
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with ZXC-I-090 | | Descriptor: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nguyen, D.N, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD3
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-101 | | Descriptor: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GJT
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with TFH-I-116-D1 | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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4DKR
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-169 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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4DKP
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-50 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7978 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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4DKO
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with TS-II-224 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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