Chlorine in PDB 3a4p: Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor

All present enzymatic activity of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor:
2.7.10.1;

The structure of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor, PDB code: 3a4p was solved by T.A.Fukami, S.Kadono, M.Yamamuro, T.Matsuura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.86 / 2.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	157.227, 42.733, 46.039, 90.00, 102.91, 90.00
R / Rfree (%)	18.3 / 24

The structure of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor (pdb code 3a4p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor, PDB code: 3a4p:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:31.1 occ:1.00 O A:HOH21 3.0 20.6 1.0 N A:GLY1346 3.1 17.5 1.0 N A:HIS1348 3.2 18.6 1.0 N A:GLU1347 3.3 18.1 1.0 CA A:GLY1346 3.4 17.2 1.0 N A:LYS1179 3.4 12.6 1.0 C A:GLY1346 3.7 17.9 1.0 CB A:LYS1179 3.8 13.5 1.0 CB A:THR1177 3.9 14.8 1.0 N A:ILE1345 3.9 17.0 1.0 CB A:HIS1348 3.9 19.0 1.0 CA A:HIS1348 4.0 18.9 1.0 N A:VAL1178 4.0 14.3 1.0 CB A:PHE1344 4.0 13.4 1.0 O A:HIS1348 4.0 17.1 1.0 CB A:VAL1178 4.1 14.0 1.0 C A:GLU1347 4.2 19.5 1.0 C A:ILE1345 4.2 17.5 1.0 CD1 A:PHE1344 4.2 6.8 1.0 CA A:LYS1179 4.2 12.4 1.0 CA A:GLU1347 4.3 19.3 1.0 CD2 A:HIS1348 4.3 21.2 1.0 CA A:VAL1178 4.3 13.9 1.0 C A:VAL1178 4.3 13.6 1.0 CG A:HIS1348 4.4 21.1 1.0 C A:HIS1348 4.4 18.0 1.0 OG1 A:THR1177 4.4 15.9 1.0 C A:PHE1344 4.5 16.3 1.0 CG A:PHE1344 4.5 11.9 1.0 CG2 A:THR1177 4.5 8.6 1.0 CA A:PHE1344 4.6 14.1 1.0 CA A:ILE1345 4.6 16.9 1.0 C A:THR1177 4.7 14.7 1.0 CB A:GLU1347 4.7 19.0 1.0 CA A:THR1177 4.8 14.4 1.0 CG2 A:VAL1178 4.8 13.3 1.0 O A:GLY1346 4.8 17.7 1.0

Chlorine binding site 2 out of 3 in the Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1362 b:42.2 occ:1.00 CL23 A:DFQ1362 0.0 42.2 1.0 C22 A:DFQ1362 1.7 35.8 1.0 C24 A:DFQ1362 2.7 36.5 1.0 C21 A:DFQ1362 2.8 33.8 1.0 F25 A:DFQ1362 2.9 38.0 1.0 O18 A:DFQ1362 3.0 33.9 1.0 C19 A:DFQ1362 3.2 34.0 1.0 CB A:ALA1221 3.6 10.6 1.0 C20 A:DFQ1362 3.6 31.7 1.0 CD2 A:LEU1140 3.8 8.0 1.0 C17 A:DFQ1362 3.8 30.8 1.0 N A:ASP1222 3.8 13.6 1.0 C26 A:DFQ1362 4.0 35.1 1.0 C28 A:DFQ1362 4.0 31.6 1.0 CB A:ALA1226 4.3 29.6 1.0 C16 A:DFQ1362 4.3 28.1 1.0 CD1 A:LEU1157 4.4 5.2 1.0 CA A:ASP1222 4.4 15.8 1.0 C27 A:DFQ1362 4.5 32.9 1.0 CA A:ALA1221 4.7 11.2 1.0 O A:ALA1226 4.7 31.2 1.0 C A:ALA1221 4.8 12.5 1.0 C11 A:DFQ1362 4.8 31.7 1.0 CG A:MET1211 4.9 14.5 1.0 SD A:MET1211 5.0 22.2 1.0

Chlorine binding site 3 out of 3 in the Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human C-Met Kinase Domain Complexed with 6-Benzyloxyquinoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1362 b:37.0 occ:1.00 CL29 A:DFQ1362 0.0 37.0 1.0 C28 A:DFQ1362 1.7 31.6 1.0 C27 A:DFQ1362 2.6 32.9 1.0 C21 A:DFQ1362 2.7 33.8 1.0 C19 A:DFQ1362 3.0 34.0 1.0 CG2 A:VAL1092 3.8 13.0 1.0 CD2 A:TYR1230 3.8 32.1 1.0 C20 A:DFQ1362 3.9 31.7 1.0 C11 A:DFQ1362 3.9 31.7 1.0 CE2 A:TYR1230 3.9 30.1 1.0 C26 A:DFQ1362 3.9 35.1 1.0 C22 A:DFQ1362 4.0 35.8 1.0 CG A:TYR1230 4.1 34.1 1.0 O18 A:DFQ1362 4.2 33.9 1.0 CG2 A:ILE1084 4.3 21.2 1.0 CA A:GLY1085 4.3 24.3 1.0 CZ A:TYR1230 4.4 29.6 1.0 CB A:VAL1092 4.4 14.8 1.0 C24 A:DFQ1362 4.5 36.5 1.0 C17 A:DFQ1362 4.5 30.8 1.0 CD1 A:TYR1230 4.6 30.8 1.0 CE1 A:TYR1230 4.7 28.5 1.0 CG1 A:VAL1092 4.7 14.3 1.0 CB A:TYR1230 4.8 37.0 1.0 O A:HOH40 4.8 29.3 1.0 O A:ILE1084 4.9 22.8 1.0 N A:GLY1085 4.9 23.4 1.0 C10 A:DFQ1362 5.0 28.7 1.0

H.Nishii, T.Chiba, K.Morikami, T.A.Fukami, H.Sakamoto, K.Ko, H.Koyano. Discovery of 6-Benzyloxyquinolines As C-Met Selective Kinase Inhibitors Bioorg.Med.Chem.Lett. V. 20 1405 2010.
ISSN: ISSN 0960-894X
PubMed: 20093027
DOI: 10.1016/J.BMCL.2009.12.109