Atomistry » Fluorine » PDB 6ltk-6mh7 » 6mcr
Atomistry »
  Fluorine »
    PDB 6ltk-6mh7 »
      6mcr »

Fluorine in PDB 6mcr: X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001

Protein crystallography data

The structure of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001, PDB code: 6mcr was solved by H.Bulut, H.Hayashi, S.I.Hattori, M.Aoki, D.Das, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.37 / 1.48
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 62.784, 62.784, 82.129, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 18.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001 (pdb code 6mcr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001, PDB code: 6mcr:

Fluorine binding site 1 out of 1 in 6mcr

Go back to Fluorine Binding Sites List in 6mcr
Fluorine binding site 1 out of 1 in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F104

b:29.1
occ:0.50
FBP A:JDY104 0.0 29.1 0.5
CBL A:JDY104 1.2 16.8 0.5
HG2 A:PRO81 2.1 41.9 1.0
CBK A:JDY104 2.2 16.2 0.5
CBM A:JDY104 2.3 16.3 0.5
HG3 A:PRO81 2.4 41.9 1.0
HBK A:JDY104 2.5 19.4 0.5
CG A:PRO81 2.5 34.9 1.0
HD2 A:PRO81 2.5 40.2 1.0
HBM A:JDY104 2.7 19.5 0.5
CD A:PRO81 3.0 33.5 1.0
HD3 A:PRO81 3.5 40.2 1.0
CBJ A:JDY104 3.5 18.1 0.5
CBH A:JDY104 3.6 16.2 0.5
CB A:PRO81 3.8 33.2 1.0
CBI A:JDY104 4.0 17.6 0.5
HB2 A:PRO81 4.0 39.8 1.0
N A:PRO81 4.2 30.4 1.0
HD11 A:ILE84 4.2 39.2 1.0
H A:VAL82 4.3 32.4 1.0
HBJ A:JDY104 4.3 21.7 0.5
HG1 A:THR80 4.3 30.3 1.0
HB3 A:PRO81 4.4 39.8 1.0
HG23 A:VAL82 4.4 38.7 1.0
OG1 A:THR80 4.5 25.2 1.0
HB A:VAL82 4.6 33.1 1.0
CA A:PRO81 4.6 30.8 1.0
O A:HOH201 4.6 18.5 0.5
HAO A:JDY104 4.7 21.7 0.5
CAW A:JDY104 4.7 13.2 0.5
H12 A:EDO101 4.8 75.3 1.0
N A:VAL82 4.8 27.0 1.0
HA A:THR80 4.9 34.4 1.0
HAX A:JDY104 4.9 15.8 0.5
OAU A:JDY104 4.9 17.8 0.5

Reference:

S.I.Hattori, H.Hayashi, H.Bulut, K.V.Rao, P.R.Nyalapatla, K.Hasegawa, M.Aoki, A.K.Ghosh, H.Mitsuya. Halogen Bond Interactions of Novel Hiv-1 Protease Inhibitors (Pi) (Grl-001-15 and Grl-003-15) with the Flap of Protease Are Critical For Their Potent Activity Against Wild-Type Hiv-1 and Multi-Pi-Resistant Variants. Antimicrob.Agents Chemother. V. 63 2019.
ISSN: ESSN 1098-6596
PubMed: 30962341
DOI: 10.1128/AAC.02635-18
Page generated: Thu Aug 1 22:15:51 2024

Last articles

Cl in 3TL9
Cl in 3TKW
Cl in 3TKG
Cl in 3TKD
Cl in 3TK3
Cl in 3TJQ
Cl in 3TK6
Cl in 3TK5
Cl in 3TJY
Cl in 3TK1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy