Chlorine in PDB 7s25: ROCK1 in Complex with Ligand G4998

All present enzymatic activity of ROCK1 in Complex with Ligand G4998:
2.7.11.1;

The structure of ROCK1 in Complex with Ligand G4998, PDB code: 7s25 was solved by O.Ganichkin, S.F.Harris, S.Steinbacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	176.20 / 2.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.026, 100.955, 176.219, 90, 90.84, 90
R / Rfree (%)	23.9 / 27.1

The binding sites of Chlorine atom in the ROCK1 in Complex with Ligand G4998 (pdb code 7s25). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the ROCK1 in Complex with Ligand G4998, PDB code: 7s25:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the ROCK1 in Complex with Ligand G4998


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ROCK1 in Complex with Ligand G4998 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:109.1 occ:1.00 O A:ARG349 3.5 55.0 1.0 NE2 A:HIS211 3.9 52.5 1.0 O A:THR351 4.1 53.4 1.0 CD2 A:HIS211 4.2 51.3 1.0 O A:ASP350 4.2 55.4 1.0 O A:HOH639 4.2 56.7 1.0 C A:ASP350 4.4 54.3 1.0 CB A:SER209 4.4 57.5 1.0 NZ C:LYS173 4.4 84.7 1.0 OG A:SER209 4.4 62.0 1.0 CA A:ASP350 4.5 55.0 1.0 C A:ARG349 4.6 55.1 1.0 O A:HOH620 4.8 62.4 1.0 C A:THR351 4.9 53.2 1.0 CE1 A:HIS211 4.9 52.2 1.0

Chlorine binding site 2 out of 3 in the ROCK1 in Complex with Ligand G4998


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ROCK1 in Complex with Ligand G4998 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:100.8 occ:1.00 O C:HOH604 3.7 60.6 1.0 CG A:PRO134 3.8 54.1 1.0 CD A:PRO134 3.9 53.4 1.0 N A:PRO134 4.0 55.5 1.0 O C:HOH623 4.0 90.3 1.0 C A:SER133 4.3 56.6 1.0 CA A:PRO134 4.3 54.0 1.0 CG2 C:VAL352 4.5 62.4 1.0 O C:THR351 4.5 64.6 1.0 CB A:PRO134 4.5 54.1 1.0 CA C:VAL352 4.6 61.6 1.0 O C:ASP350 4.6 77.2 1.0 O A:ASN132 4.7 63.7 1.0 CA A:SER133 4.8 57.0 1.0 C C:THR351 4.8 65.3 1.0 O A:SER133 4.8 56.0 1.0 N C:VAL352 4.9 62.1 1.0 C A:ASN132 4.9 62.2 1.0 N A:SER133 4.9 59.0 1.0 OD1 A:ASN132 4.9 77.1 1.0

Chlorine binding site 3 out of 3 in the ROCK1 in Complex with Ligand G4998


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of ROCK1 in Complex with Ligand G4998 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:106.3 occ:1.00 NZ A:LYS48 4.6 87.9 1.0 CE A:LYS48 4.9 85.7 1.0

P.Beroza, J.J.Crawford, O.Ganichkin, L.Gendelev, S.F.Harris, R.Klein, A.Miu, S.Steinbacher, F.-M.Klingler, C.Lemmen. Chemical Space Docking: Novel ROCK1 Kinase Inhibitors Found By Large-Scale Structure-Based Virtual Screening To Be Published.