Chlorine in PDB 7gsq: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A, PDB code: 7gsq was solved by T.Mehlman, H.M.Ginn, D.A.Keedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.08 / 1.73
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.16, 90.16, 106.725, 90, 90, 120
R / Rfree (%)	18.6 / 21.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A (pdb code 7gsq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A, PDB code: 7gsq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:50.5 occ:0.40 CL11 A:JKY402 0.0 50.5 0.4 C10 A:JKY402 1.7 53.9 0.4 HH22 A:ARG43 1.8 38.1 0.4 HH12 A:ARG43 2.3 37.6 0.4 NH2 A:ARG43 2.7 39.0 0.4 C12 A:JKY402 2.7 49.0 0.4 C09 A:JKY402 2.7 54.6 0.4 H121 A:JKY402 2.8 50.8 0.4 H091 A:JKY402 2.9 54.3 0.4 O A:ASN64 2.9 44.1 0.4 HB3 A:ASN64 2.9 41.4 0.4 NH1 A:ARG43 3.0 38.2 0.4 CZ A:ARG43 3.3 36.5 0.4 HE2 A:HIS94 3.3 37.8 0.4 HH21 A:ARG43 3.4 38.1 0.4 NE2 A:HIS94 3.5 37.1 0.4 HH11 A:ARG43 3.8 37.6 0.4 CB A:ASN64 3.8 41.3 0.4 O A:HOH575 3.9 44.2 0.4 C A:ASN64 3.9 43.3 0.4 CD2 A:HIS94 4.0 36.1 0.4 C13 A:JKY402 4.0 51.2 0.4 C08 A:JKY402 4.0 55.4 0.4 H A:ASN64 4.0 50.3 0.4 HD13 A:LEU59 4.0 31.5 0.4 HD2 A:HIS94 4.1 35.3 0.4 HD11 A:LEU59 4.1 31.5 0.4 CE1 A:HIS94 4.2 35.5 0.4 CA A:ASN64 4.3 43.3 0.4 OE1 A:GLN61 4.3 57.7 0.4 HE1 A:HIS94 4.4 34.9 0.4 HB2 A:ASN64 4.4 41.4 0.4 CG A:ASN64 4.5 39.8 0.4 CD1 A:LEU59 4.5 31.7 0.4 N A:ASN64 4.5 50.5 0.4 NE A:ARG43 4.6 36.4 0.4 C07 A:JKY402 4.6 51.7 0.4 HB3 A:GLN61 4.6 53.7 0.4 CD A:GLN61 4.7 61.3 0.4 HB3 A:ASP63 4.8 68.5 0.4 CG A:HIS94 4.8 32.4 0.4 H131 A:JKY402 4.8 50.9 0.4 HE21 A:GLN61 4.9 62.5 0.4 HD12 A:LEU59 4.9 31.5 0.4 H A:TYR66 4.9 30.3 1.0 H081 A:JKY402 4.9 54.1 0.4 ND1 A:HIS94 4.9 31.8 0.4 HD22 A:ASN64 4.9 38.9 0.4 ND2 A:ASN64 5.0 38.5 0.4 HE A:ARG43 5.0 36.0 0.4

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000149A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:59.2 occ:0.41 CL11 A:JKY403 0.0 59.2 0.4 C10 A:JKY403 1.7 52.4 0.4 C09 A:JKY403 2.7 52.7 0.4 C12 A:JKY403 2.7 52.6 0.4 H091 A:JKY403 2.8 51.9 0.4 H121 A:JKY403 2.9 51.6 0.4 C08 A:JKY403 4.0 50.3 0.4 C13 A:JKY403 4.0 48.9 0.4 C07 A:JKY403 4.6 47.8 0.4 H081 A:JKY403 4.8 50.3 0.4 H131 A:JKY403 4.9 49.7 0.4

T.Mehlman, H.M.Ginn, D.A.Keedy. Pandda Analysis Group Deposition To Be Published.