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Chlorine in PDB 4o2p: Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine

Enzymatic activity of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine

All present enzymatic activity of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine:
2.7.10.2;

Protein crystallography data

The structure of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine, PDB code: 4o2p was solved by A.Richters, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.34 / 2.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.215, 63.248, 74.813, 101.35, 90.44, 90.07
R / Rfree (%) 19.7 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine (pdb code 4o2p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine, PDB code: 4o2p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4o2p

Go back to Chlorine Binding Sites List in 4o2p
Chlorine binding site 1 out of 2 in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:37.8
occ:0.40
CLA A:11V601 0.0 37.8 0.4
CBF A:11V601 1.8 32.5 0.8
CBA A:11V601 2.7 30.9 0.8
CAS A:11V601 2.8 31.1 0.8
NBH A:11V601 3.0 31.3 0.8
CAK A:11V601 3.2 30.9 0.8
CD1 A:LEU273 3.4 58.0 1.0
C4 A:11V601 3.4 31.9 0.8
NAT A:11V601 3.7 29.2 0.8
N3 A:11V601 3.7 31.4 0.8
CAJ A:11V601 3.8 28.5 0.8
CE1 A:TYR340 3.8 34.8 1.0
CG1 A:VAL281 4.0 43.7 1.0
CB A:LEU273 4.2 60.0 1.0
C5 A:11V601 4.3 30.6 0.8
CD1 A:TYR340 4.3 32.5 1.0
CB A:ALA293 4.3 34.1 1.0
CAL A:11V601 4.4 28.8 0.8
CG A:LEU273 4.4 59.7 1.0
CAG A:11V601 4.5 29.6 0.8
O A:TRP282 4.7 39.7 1.0
C2 A:11V601 4.8 34.3 0.8
CZ A:TYR340 4.9 35.8 1.0
CAF A:11V601 4.9 28.1 0.8
C A:TRP282 4.9 38.2 1.0
CAO A:11V601 5.0 44.8 0.8

Chlorine binding site 2 out of 2 in 4o2p

Go back to Chlorine Binding Sites List in 4o2p
Chlorine binding site 2 out of 2 in the Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kinase Domain of Csrc in Complex with A Substituted Pyrazolopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:47.3
occ:0.50
CLA B:11V601 0.0 47.3 0.5
CBF B:11V601 1.8 42.7 0.8
CBA B:11V601 2.7 39.9 0.8
CAS B:11V601 2.7 38.7 0.8
NBH B:11V601 3.1 39.0 0.8
CAJ B:11V601 3.2 39.2 0.8
CD1 B:LEU273 3.3 56.1 1.0
NAT B:11V601 3.7 36.6 0.8
C4 B:11V601 3.7 38.5 0.8
CG1 B:VAL281 3.8 53.2 1.0
CAK B:11V601 3.8 38.1 0.8
CE1 B:TYR340 3.8 33.2 1.0
N3 B:11V601 4.1 40.1 0.8
CD1 B:TYR340 4.1 31.8 1.0
CB B:LEU273 4.1 59.1 1.0
CG B:LEU273 4.4 56.1 1.0
CB B:ALA293 4.4 35.9 1.0
CAL B:11V601 4.5 38.3 0.8
CAF B:11V601 4.5 41.0 0.8
C5 B:11V601 4.5 39.7 0.8
O B:TRP282 4.7 56.2 1.0
C B:TRP282 4.8 49.1 1.0
N B:MET283 4.8 46.5 1.0
CZ B:TYR340 4.9 35.4 1.0
CAG B:11V601 4.9 41.5 0.8
O B:MET341 5.0 25.0 1.0

Reference:

C.Tintori, A.L.Fallacara, M.Radi, C.Zamperini, E.Dreassi, E.Crespan, G.Maga, S.Schenone, F.Musumeci, C.Brullo, A.Richters, F.Gasparrini, A.Angelucci, C.Festuccia, S.Delle Monache, D.Rauh, M.Botta. Combining X-Ray Crystallography and Molecular Modeling Toward the Optimization of Pyrazolo[3,4-D]Pyrimidines As Potent C-Src Inhibitors Active in Vivo Against Neuroblastoma. J.Med.Chem. V. 58 347 2015.
ISSN: ISSN 0022-2623
PubMed: 25469771
DOI: 10.1021/JM5013159
Page generated: Sat Dec 12 10:59:58 2020

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