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Open data
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Basic information
Entry | Database: PDB / ID: 1hvh | ||||||
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Title | NONPEPTIDE CYCLIC CYANOGUANIDINES AS HIV PROTEASE INHIBITORS | ||||||
![]() | HIV-1 PROTEASE | ||||||
![]() | ACID PROTEASE / HYDROLASE | ||||||
Function / homology | ![]() integrase activity / Integration of viral DNA into host genomic DNA / Autointegration results in viral DNA circles / Minus-strand DNA synthesis / Plus-strand DNA synthesis / 2-LTR circle formation / Uncoating of the HIV Virion / Vpr-mediated nuclear import of PICs / Early Phase of HIV Life Cycle / Integration of provirus ...integrase activity / Integration of viral DNA into host genomic DNA / Autointegration results in viral DNA circles / Minus-strand DNA synthesis / Plus-strand DNA synthesis / 2-LTR circle formation / Uncoating of the HIV Virion / Vpr-mediated nuclear import of PICs / Early Phase of HIV Life Cycle / Integration of provirus / APOBEC3G mediated resistance to HIV-1 infection / Binding and entry of HIV virion / viral life cycle / HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / Assembly Of The HIV Virion / retroviral ribonuclease H / exoribonuclease H / Budding and maturation of HIV virion / exoribonuclease H activity / protein processing / host multivesicular body / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / viral penetration into host nucleus / RNA stem-loop binding / symbiont-mediated suppression of host gene expression / RNA-directed DNA polymerase activity / host cell / RNA-DNA hybrid ribonuclease activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / peptidase activity / viral nucleocapsid / DNA recombination / DNA-directed DNA polymerase / Hydrolases; Acting on ester bonds / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / lipid binding / host cell nucleus / host cell plasma membrane / structural molecule activity / virion membrane / DNA binding / zinc ion binding / identical protein binding / membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Chang, C.-H. | ||||||
![]() | ![]() Title: Nonpeptide cyclic cyanoguanidines as HIV-1 protease inhibitors: synthesis, structure-activity relationships, and X-ray crystal structure studies. Authors: Jadhav, P.K. / Woerner, F.J. / Lam, P.Y. / Hodge, C.N. / Eyermann, C.J. / Man, H.W. / Daneker, W.F. / Bacheler, L.T. / Rayner, M.M. / Meek, J.L. / Erickson-Viitanen, S. / Jackson, D.A. / ...Authors: Jadhav, P.K. / Woerner, F.J. / Lam, P.Y. / Hodge, C.N. / Eyermann, C.J. / Man, H.W. / Daneker, W.F. / Bacheler, L.T. / Rayner, M.M. / Meek, J.L. / Erickson-Viitanen, S. / Jackson, D.A. / Calabrese, J.C. / Schadt, M. / Chang, C.H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 57.7 KB | Display | ![]() |
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PDB format | ![]() | 42.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1hvrS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 10757.664 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: Q8261 OF DUPONT MERCK AS INHIBITOR / Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-Q82 / {[ | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.24 Å3/Da / Density % sol: 45.15 % | ||||||||||||||||||||||||||||||
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Crystal grow | *PLUS Temperature: 18 ℃ / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Radiation | Scattering type: x-ray |
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Radiation wavelength | Relative weight: 1 |
Reflection | *PLUS Highest resolution: 1.8 Å / Num. obs: 16515 / % possible obs: 90 % / Num. measured all: 69844 / Rmerge(I) obs: 0.08 |
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Processing
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Refinement | Starting model: 1HVR Rfactor Rwork: 0.188 / Rfactor obs: 0.188 / Highest resolution: 1.8 Å Details: THERE ARE TWO BINDING MODES OF INHIBITOR AND CORRESPONDING CONFORMATIONS OF FLAP, RESIDUE 45-54. EACH MATCHING CONFORMATION IS DESIGNATED AS "A" OR "B" IN COLUMN 17 OF THE ATOM RECORDS. ...Details: THERE ARE TWO BINDING MODES OF INHIBITOR AND CORRESPONDING CONFORMATIONS OF FLAP, RESIDUE 45-54. EACH MATCHING CONFORMATION IS DESIGNATED AS "A" OR "B" IN COLUMN 17 OF THE ATOM RECORDS. OCCUPANCY OF THESE WAS SET AT 0.5 AND WAS NOT REFINED. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Highest resolution: 1.8 Å
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |