Chlorine in PDB 1xl2: Hiv-1 Protease in Complex with Pyrrolidinmethanamine

All present enzymatic activity of Hiv-1 Protease in Complex with Pyrrolidinmethanamine:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with Pyrrolidinmethanamine, PDB code: 1xl2 was solved by J.Boettcher, E.Specker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.900, 57.700, 62.200, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.1

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with Pyrrolidinmethanamine (pdb code 1xl2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Protease in Complex with Pyrrolidinmethanamine, PDB code: 1xl2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with Pyrrolidinmethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease in Complex with Pyrrolidinmethanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2601 b:17.7 occ:1.00 O A:HOH2627 3.0 19.5 1.0 N A:THR74 3.2 10.4 1.0 ND2 A:ASN88 3.2 9.6 1.0 O A:HOH2676 3.3 26.5 1.0 CA A:GLY73 3.7 9.8 1.0 OG1 A:THR74 3.8 12.8 1.0 CB A:THR74 3.9 9.9 1.0 CB A:ASN88 3.9 10.1 1.0 C A:GLY73 3.9 10.0 1.0 CG A:ASN88 4.1 9.2 1.0 O A:HOH2610 4.1 16.6 1.0 CA A:THR74 4.1 8.9 1.0 O A:HOH2705 4.2 38.0 1.0 NE2 A:GLN92 4.4 11.5 1.0 O A:ASN88 4.6 12.3 1.0 O A:THR74 4.6 10.8 1.0 CD2 A:LEU89 4.7 10.8 1.0 C A:ASN88 4.9 9.7 1.0 C A:THR74 4.9 8.3 1.0 CA A:ASN88 4.9 12.7 1.0 O A:HOH2652 5.0 28.5 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with Pyrrolidinmethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease in Complex with Pyrrolidinmethanamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2602 b:22.4 occ:1.00 O B:HOH2662 2.7 27.5 1.0 N B:THR74 3.1 13.1 1.0 ND2 B:ASN88 3.2 13.4 1.0 O B:HOH2625 3.5 32.9 1.0 CA B:GLY73 3.6 11.4 1.0 CB B:ASN88 3.7 9.0 1.0 CB B:THR74 3.8 16.5 1.0 C B:GLY73 3.9 11.4 1.0 OG1 B:THR74 3.9 22.1 1.0 CG B:ASN88 4.0 10.6 1.0 CA B:THR74 4.0 12.4 1.0 O B:HOH2614 4.4 23.4 1.0 O B:THR74 4.6 14.2 1.0 O B:ASN88 4.7 12.4 1.0 O B:HOH2629 4.7 39.2 1.0 NE2 B:GLN92 4.8 20.4 1.0 C B:THR74 4.8 13.6 1.0 CA B:ASN88 4.9 10.3 1.0 CD2 B:LEU89 4.9 10.6 1.0 O B:ILE72 4.9 11.2 1.0 C B:ASN88 4.9 10.3 1.0 N B:GLY73 5.0 13.2 1.0

E.Specker, J.Boettcher, H.Lilie, A.Heine, A.Schoop, G.Muller, N.Griebenow, G.Klebe. An Old Target Revisited: Two New Privileged Skeletons and An Unexpected Binding Mode For Hiv-Protease Inhibitors Angew.Chem.Int.Ed.Engl. V. 44 3140 2005.
ISSN: ISSN 1433-7851
PubMed: 15822136
DOI: 10.1002/ANIE.200462643