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Chlorine in PDB 4knb: C-Met in Complex with Osi Ligand

Enzymatic activity of C-Met in Complex with Osi Ligand

All present enzymatic activity of C-Met in Complex with Osi Ligand:
2.7.10.1;

Protein crystallography data

The structure of C-Met in Complex with Osi Ligand, PDB code: 4knb was solved by J.Wang, A.G.Steinig, A.H.Li, X.Chen, H.Dong, C.Ferraro, M.Jin, M.Kadalbajoo, A.Kleinberg, K.M.Stolz, P.A.Tavares-Greco, T.Wang, M.R.Albertella, Y.Peng, L.Crew, J.Kahler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.95 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.713, 85.922, 156.469, 90.00, 91.47, 90.00
R / Rfree (%) 24 / 28.8

Other elements in 4knb:

The structure of C-Met in Complex with Osi Ligand also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the C-Met in Complex with Osi Ligand (pdb code 4knb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the C-Met in Complex with Osi Ligand, PDB code: 4knb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 1 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:67.6
occ:1.00
 CL2 A:1RU1401 0.0 67.6 1.0
C2 A:1RU1401 1.7 68.4 1.0
C4 A:1RU1401 2.7 68.0 1.0
C1 A:1RU1401 2.7 69.4 1.0
C7 A:1RU1401 3.1 68.3 1.0
O19 A:1RU1401 3.1 67.5 1.0
CD1 A:TYR1230 3.5 84.2 1.0
C20 A:1RU1401 3.6 70.1 1.0
CE1 A:TYR1230 3.7 85.6 1.0
CA A:GLY1085 3.7 94.9 1.0
CG A:TYR1230 3.8 83.0 1.0
C8 A:1RU1401 3.9 65.7 1.0
C6 A:1RU1401 4.0 70.1 1.0
CG2 A:VAL1092 4.0 75.5 1.0
C3 A:1RU1401 4.0 68.4 1.0
CZ A:TYR1230 4.1 84.1 1.0
C18 A:1RU1401 4.1 68.0 1.0
CD2 A:TYR1230 4.2 81.9 1.0
O9 A:1RU1401 4.2 68.2 1.0
CE2 A:TYR1230 4.4 81.5 1.0
CB A:TYR1230 4.4 83.5 1.0
C5 A:1RU1401 4.5 69.0 1.0
O A:HOH1521 4.6 65.4 1.0
C A:GLY1085 4.6 97.0 1.0
CB A:VAL1092 4.6 74.3 1.0
C13 A:1RU1401 4.6 67.8 1.0
N A:GLY1085 4.7 95.8 1.0
N A:ARG1086 4.7 99.8 1.0
O A:ILE1084 4.8 98.4 1.0
OH A:TYR1230 4.9 85.2 1.0
C21 A:1RU1401 4.9 69.8 1.0

Chlorine binding site 2 out of 8 in 4knb

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Chlorine binding site 2 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:76.3
occ:1.00
 CL1 A:1RU1401 0.0 76.3 1.0
C3 A:1RU1401 1.7 68.4 1.0
C5 A:1RU1401 2.7 69.0 1.0
C1 A:1RU1401 2.7 69.4 1.0
O9 A:1RU1401 2.8 68.2 1.0
F12 A:1RU1401 2.8 66.9 1.0
C7 A:1RU1401 3.1 68.3 1.0
C8 A:1RU1401 3.4 65.7 1.0
CD2 A:LEU1140 3.6 60.6 1.0
C13 A:1RU1401 3.6 67.8 1.0
N22 A:1RU1401 3.8 66.5 1.0
C6 A:1RU1401 4.0 70.1 1.0
C2 A:1RU1401 4.0 68.4 1.0
CB A:ALA1221 4.0 59.4 1.0
C14 A:1RU1401 4.0 67.7 1.0
CG A:MET1211 4.2 62.3 1.0
CD1 A:LEU1157 4.3 58.5 1.0
C4 A:1RU1401 4.5 68.0 1.0
SD A:MET1211 4.5 66.0 1.0
N A:ASP1222 4.6 64.4 1.0
C18 A:1RU1401 4.6 68.0 1.0
CE A:MET1211 4.8 69.4 1.0
O A:HOH1518 4.9 64.2 1.0

Chlorine binding site 3 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 3 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1401

b:86.5
occ:1.00
 CL2 B:1RU1401 0.0 86.5 1.0
C2 B:1RU1401 1.7 85.3 1.0
C4 B:1RU1401 2.7 85.9 1.0
C1 B:1RU1401 2.7 85.5 1.0
C7 B:1RU1401 3.1 83.5 1.0
O19 B:1RU1401 3.2 82.1 1.0
CD1 B:TYR1230 3.8 0.4 1.0
C20 B:1RU1401 3.8 83.8 1.0
CE1 B:TYR1230 3.8 1.0 1.0
C8 B:1RU1401 3.9 82.0 1.0
CG B:TYR1230 3.9 0.2 1.0
C6 B:1RU1401 4.0 85.8 1.0
CZ B:TYR1230 4.0 0.6 1.0
C3 B:1RU1401 4.0 85.7 1.0
CD2 B:TYR1230 4.1 94.5 1.0
CG2 B:VAL1092 4.1 0.4 1.0
CA B:GLY1085 4.2 0.5 1.0
CE2 B:TYR1230 4.2 95.4 1.0
C18 B:1RU1401 4.2 82.5 1.0
O9 B:1RU1401 4.3 81.8 1.0
O B:ILE1084 4.5 0.6 1.0
C5 B:1RU1401 4.5 83.9 1.0
CB B:TYR1230 4.7 0.6 1.0
OH B:TYR1230 4.7 0.6 1.0
CB B:VAL1092 4.7 0.1 1.0
C13 B:1RU1401 4.7 81.5 1.0
N B:GLY1085 4.9 0.3 1.0

Chlorine binding site 4 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 4 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1401

b:90.6
occ:1.00
 CL1 B:1RU1401 0.0 90.6 1.0
C3 B:1RU1401 1.7 85.7 1.0
C5 B:1RU1401 2.7 83.9 1.0
C1 B:1RU1401 2.7 85.5 1.0
F12 B:1RU1401 2.9 80.1 1.0
O9 B:1RU1401 2.9 81.8 1.0
C7 B:1RU1401 3.1 83.5 1.0
C8 B:1RU1401 3.4 82.0 1.0
CB B:ALA1221 3.6 67.6 1.0
CD2 B:LEU1140 3.7 72.5 1.0
C13 B:1RU1401 3.7 81.5 1.0
N22 B:1RU1401 3.9 79.7 1.0
CG B:MET1211 3.9 73.9 1.0
C6 B:1RU1401 4.0 85.8 1.0
C2 B:1RU1401 4.0 85.3 1.0
CD1 B:LEU1157 4.1 79.5 1.0
SD B:MET1211 4.1 75.8 1.0
C14 B:1RU1401 4.2 81.4 1.0
N B:ASP1222 4.2 73.4 1.0
C4 B:1RU1401 4.5 85.9 1.0
CE B:MET1211 4.6 76.8 1.0
C18 B:1RU1401 4.7 82.5 1.0
O B:GBL1402 4.7 78.2 1.0
CA B:ALA1221 4.9 66.2 1.0
CA B:ASP1222 5.0 76.6 1.0

Chlorine binding site 5 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 5 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1401

b:72.1
occ:1.00
 CL2 C:1RU1401 0.0 72.1 1.0
C2 C:1RU1401 1.7 73.2 1.0
C4 C:1RU1401 2.7 70.8 1.0
C1 C:1RU1401 2.7 71.7 1.0
C7 C:1RU1401 3.1 72.5 1.0
O19 C:1RU1401 3.3 75.3 1.0
CD1 C:TYR1230 3.4 81.8 1.0
CE1 C:TYR1230 3.5 83.4 1.0
CG C:TYR1230 3.6 81.7 1.0
CZ C:TYR1230 3.8 80.6 1.0
C20 C:1RU1401 3.9 78.8 1.0
C8 C:1RU1401 3.9 72.8 1.0
O C:ILE1084 4.0 95.0 1.0
CD2 C:TYR1230 4.0 77.3 1.0
C6 C:1RU1401 4.0 72.1 1.0
C3 C:1RU1401 4.0 71.7 1.0
CG2 C:VAL1092 4.1 76.8 1.0
CE2 C:TYR1230 4.1 76.8 1.0
CA C:GLY1085 4.1 1.0 1.0
C18 C:1RU1401 4.3 75.5 1.0
O9 C:1RU1401 4.3 72.0 1.0
CB C:TYR1230 4.4 81.4 1.0
C5 C:1RU1401 4.5 71.2 1.0
CB C:VAL1092 4.6 76.4 1.0
OH C:TYR1230 4.6 83.9 1.0
C13 C:1RU1401 4.7 73.7 1.0
C C:ILE1084 4.9 98.7 1.0
CG1 C:VAL1092 4.9 69.8 1.0

Chlorine binding site 6 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 6 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1401

b:79.3
occ:1.00
 CL1 C:1RU1401 0.0 79.3 1.0
C3 C:1RU1401 1.7 71.7 1.0
C5 C:1RU1401 2.7 71.2 1.0
C1 C:1RU1401 2.7 71.7 1.0
O9 C:1RU1401 2.8 72.0 1.0
F12 C:1RU1401 2.9 70.9 1.0
C7 C:1RU1401 3.1 72.5 1.0
C8 C:1RU1401 3.3 72.8 1.0
C13 C:1RU1401 3.6 73.7 1.0
CD2 C:LEU1140 3.6 68.9 1.0
N22 C:1RU1401 3.7 74.1 1.0
C6 C:1RU1401 4.0 72.1 1.0
C14 C:1RU1401 4.0 73.5 1.0
CG C:MET1211 4.0 70.1 1.0
C2 C:1RU1401 4.0 73.2 1.0
CB C:ALA1221 4.0 60.1 1.0
CD1 C:LEU1157 4.3 68.5 1.0
SD C:MET1211 4.3 74.3 1.0
C4 C:1RU1401 4.5 70.8 1.0
N C:ASP1222 4.6 63.6 1.0
C18 C:1RU1401 4.7 75.5 1.0
CE C:MET1211 4.7 75.2 1.0

Chlorine binding site 7 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 7 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1401

b:85.0
occ:1.00
 CL2 D:1RU1401 0.0 85.0 1.0
C2 D:1RU1401 1.7 85.4 1.0
C4 D:1RU1401 2.7 85.3 1.0
C1 D:1RU1401 2.7 84.6 1.0
C7 D:1RU1401 3.0 83.3 1.0
O19 D:1RU1401 3.1 84.3 1.0
C20 D:1RU1401 3.6 85.5 1.0
C8 D:1RU1401 3.9 81.1 1.0
C6 D:1RU1401 4.0 84.6 1.0
C3 D:1RU1401 4.0 85.5 1.0
CG2 D:VAL1092 4.0 93.6 1.0
CA D:GLY1085 4.1 0.5 1.0
C18 D:1RU1401 4.1 83.7 1.0
O9 D:1RU1401 4.2 82.3 1.0
O D:ILE1084 4.3 0.4 1.0
C5 D:1RU1401 4.5 84.1 1.0
CB D:VAL1092 4.5 93.0 1.0
C13 D:1RU1401 4.6 80.8 1.0
CG1 D:VAL1092 4.7 87.9 1.0
C D:GLY1085 4.9 1.0 1.0
C21 D:1RU1401 4.9 85.8 1.0

Chlorine binding site 8 out of 8 in 4knb

Go back to Chlorine Binding Sites List in 4knb
Chlorine binding site 8 out of 8 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of C-Met in Complex with Osi Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1401

b:90.1
occ:1.00
 CL1 D:1RU1401 0.0 90.1 1.0
C3 D:1RU1401 1.7 85.5 1.0
C5 D:1RU1401 2.7 84.1 1.0
C1 D:1RU1401 2.7 84.6 1.0
F12 D:1RU1401 2.9 83.1 1.0
O9 D:1RU1401 3.0 82.3 1.0
C7 D:1RU1401 3.1 83.3 1.0
C8 D:1RU1401 3.4 81.1 1.0
CD2 D:LEU1140 3.6 57.4 1.0
N22 D:1RU1401 3.7 81.8 1.0
C13 D:1RU1401 3.7 80.8 1.0
CD1 D:LEU1157 3.7 59.6 1.0
C14 D:1RU1401 4.0 79.7 1.0
C6 D:1RU1401 4.0 84.6 1.0
CB D:ALA1221 4.0 70.5 1.0
C2 D:1RU1401 4.0 85.4 1.0
CG D:MET1211 4.2 68.9 1.0
SD D:MET1211 4.4 71.8 1.0
C4 D:1RU1401 4.5 85.3 1.0
C18 D:1RU1401 4.7 83.7 1.0
CE D:MET1211 4.7 69.5 1.0
N D:ASP1222 4.7 77.0 1.0

Reference:

A.G.Steinig, A.H.Li, J.Wang, X.Chen, H.Dong, C.Ferraro, M.Jin, M.Kadalbajoo, A.Kleinberg, K.M.Stolz, P.A.Tavares-Greco, T.Wang, M.R.Albertella, Y.Peng, L.Crew, J.Kahler, J.Kan, R.Schulz, A.Cooke, M.Bittner, R.W.Turton, M.Franklin, P.Gokhale, D.Landfair, C.Mantis, J.Workman, R.Wild, J.Pachter, D.Epstein, M.J.Mulvihill. Novel 6-Aminofuro[3,2-C]Pyridines As Potent, Orally Efficacious Inhibitors of Cmet and Ron Kinases. Bioorg.Med.Chem.Lett. V. 23 4381 2013.
ISSN: ISSN 0960-894X
PubMed: 23773865
DOI: 10.1016/J.BMCL.2013.05.074
Page generated: Sun Jul 21 18:17:35 2024

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