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Bromine in PDB 2cej: P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold

Enzymatic activity of P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold

All present enzymatic activity of P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold:
3.4.23.16;

Protein crystallography data

The structure of P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold, PDB code: 2cej was solved by N.Ginman, J.K.Ekegren, A.Johansson, H.Wallberg, M.Larhed, B.Samuelsson, A.Hallberg, T.Unge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.0 / 2.5
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.880, 85.710, 46.820, 90.00, 90.00, 90.00
R / Rfree (%) 23.58 / 27.68

Bromine Binding Sites:

The binding sites of Bromine atom in the P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold (pdb code 2cej). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold, PDB code: 2cej:

Bromine binding site 1 out of 1 in 2cej

Go back to Bromine Binding Sites List in 2cej
Bromine binding site 1 out of 1 in the P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P1' Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1200

b:45.5
occ:1.00
 BR B:1AH1200 0.0 45.5 1.0
C36 B:1AH1200 1.9 31.2 1.0
C37 B:1AH1200 2.9 29.0 1.0
C35 B:1AH1200 2.9 29.5 1.0
NH1 B:ARG108 3.2 19.5 1.0
CZ B:ARG108 3.5 19.1 1.0
O A:HOH2010 3.6 18.4 1.0
NE B:ARG108 3.7 18.7 1.0
CD B:ARG108 3.8 17.2 1.0
CG1 B:VAL182 3.9 13.8 1.0
CG2 B:VAL182 4.0 8.0 1.0
CD1 B:LEU123 4.1 14.4 1.0
NH2 B:ARG108 4.2 15.8 1.0
C38 B:1AH1200 4.2 22.3 1.0
C34 B:1AH1200 4.2 23.6 1.0
O B:HOH2004 4.3 20.0 1.0
C7 B:1AH1200 4.5 17.1 1.0
CB B:VAL182 4.6 10.6 1.0
C33 B:1AH1200 4.7 21.6 1.0
CG B:ARG108 4.9 15.6 1.0
O B:HOH2006 5.0 44.2 1.0

Reference:

J.K.Ekegren, N.Ginman, A.Johansson, H.Wallberg, M.Larhed, B.Samuelsson, T.Unge, A.Hallberg. Microwave-Accelerated Synthesis of P1'-Extended Hiv-1 Protease Inhibitors Encompassing A Tertiary Alcohol in the Transition-State Mimicking Scaffold J.Med.Chem. V. 49 1828 2006.
ISSN: ISSN 0022-2623
PubMed: 16509598
DOI: 10.1021/JM051239Z
Page generated: Wed Jul 10 17:51:34 2024

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