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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 1okw

Go back to Chlorine Binding Sites List in 1okw
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 1okw

Go back to Chlorine Binding Sites List in 1okw
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

Reference:

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
Page generated: Sat Dec 12 08:45:05 2020

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