Chlorine in PDB 1okw: Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2

All present enzymatic activity of Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2:
2.7.1.37;

The structure of Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2, PDB code: 1okw was solved by G.Kontopidis, M.Andrews, C.Mcinnes, A.Cowan, H.Powers, L.Innes, A.Plater, G.Griffiths, D.Paterson, D.Zheleva, D.Lane, S.Green, M.Walkinshaw, P.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.544, 114.051, 156.182, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 25.3

The binding sites of Chlorine atom in the Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2 (pdb code 1okw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2, PDB code: 1okw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl506 b:63.0 occ:0.80 CL1 E:FCL506 0.0 63.0 0.8 CE1 E:FCL506 1.8 60.1 0.8 CZ E:FCL506 2.7 66.1 0.8 CD1 E:FCL506 2.8 57.3 0.8 CD1 E:LEU504 3.5 12.2 0.8 CD2 B:LEU253 3.5 46.5 1.0 CB E:LEU504 3.7 23.6 0.8 N B:GLN254 3.8 28.3 1.0 CB B:LEU253 3.8 35.9 1.0 CD1 B:LEU214 3.8 33.6 1.0 CB B:GLN254 3.9 29.6 1.0 CG B:LEU253 3.9 37.7 1.0 CE2 E:FCL506 4.0 71.7 0.8 CG E:FCL506 4.0 61.5 0.8 CA B:GLN254 4.0 31.1 1.0 CG E:LEU504 4.2 21.2 0.8 CB B:LEU214 4.2 29.6 1.0 O B:HOH2050 4.2 45.1 1.0 C B:LEU253 4.3 33.3 1.0 CG B:GLN254 4.5 30.1 1.0 CD2 E:FCL506 4.5 67.9 0.8 CG B:LEU214 4.6 25.0 1.0 CA B:LEU214 4.7 29.6 1.0 CA B:LEU253 4.7 35.9 1.0 O B:MET210 4.8 40.7 1.0 O B:ARG250 4.9 33.0 1.0 O B:LEU253 4.9 42.3 1.0 N B:LEU214 5.0 32.7 1.0 O E:LEU504 5.0 50.3 0.8

Chlorine binding site 2 out of 2 in the Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cyclin A Binding Groove Inhibitor Ac-Arg-Arg-Leu-Asn-(M-Cl-Phe)-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl506 b:75.0 occ:1.00 CL1 F:FCL506 0.0 75.0 1.0 CE1 F:FCL506 1.8 60.7 1.0 CZ F:FCL506 2.7 59.7 1.0 CD1 F:FCL506 2.8 52.6 1.0 CD1 F:LEU504 3.4 36.2 1.0 CB F:LEU504 3.7 32.5 1.0 CD2 D:LEU253 3.9 38.8 1.0 CG D:LEU253 4.0 35.2 1.0 CE2 F:FCL506 4.0 60.6 1.0 CG F:FCL506 4.0 53.5 1.0 CD1 D:LEU214 4.1 41.8 1.0 CB D:LEU214 4.1 31.1 1.0 CG F:LEU504 4.1 46.1 1.0 CB D:GLN254 4.1 29.7 1.0 CB D:LEU253 4.2 24.3 1.0 N D:GLN254 4.3 31.0 1.0 CA D:GLN254 4.4 30.4 1.0 CA D:LEU214 4.4 30.7 1.0 CD2 F:FCL506 4.5 62.1 1.0 O D:MET210 4.5 34.1 1.0 O D:HOH2061 4.6 27.1 1.0 CG D:LEU214 4.6 24.9 1.0 N D:LEU214 4.6 32.5 1.0 C D:LEU253 4.6 32.4 1.0 CG2 D:ILE213 4.8 26.2 1.0 CD2 D:LEU214 5.0 31.7 1.0

G.Kontopidis, M.Andrews, C.Mcinnes, A.Cowan, H.Powers, L.Innes, A.Plater, G.Griffiths, D.Paterson, D.Zheleva, D.Lane, S.Green, M.Walkinshaw, P.Fischer. Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange Structure V. 11 1537 2003.
ISSN: ISSN 0969-2126
PubMed: 14656438
DOI: 10.1016/J.STR.2003.11.006