Chlorine in PDB 5ku9: Crystal Structure of MCL1 with Compound 1
Enzymatic activity of Crystal Structure of MCL1 with Compound 1
All present enzymatic activity of Crystal Structure of MCL1 with Compound 1:
3.6.1.11;
Protein crystallography data
The structure of Crystal Structure of MCL1 with Compound 1, PDB code: 5ku9
was solved by
A.D.Ferguson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
44.39 /
2.20
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
84.381,
60.647,
69.087,
90.00,
121.15,
90.00
|
R / Rfree (%)
|
18.7 /
24.1
|
Other elements in 5ku9:
The structure of Crystal Structure of MCL1 with Compound 1 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of MCL1 with Compound 1
(pdb code 5ku9). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Crystal Structure of MCL1 with Compound 1, PDB code: 5ku9:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5ku9
Go back to
Chlorine Binding Sites List in 5ku9
Chlorine binding site 1 out
of 4 in the Crystal Structure of MCL1 with Compound 1
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of MCL1 with Compound 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:57.4
occ:1.00
|
CL
|
A:6XJ402
|
0.0
|
57.4
|
1.0
|
C9
|
A:6XJ402
|
1.7
|
46.6
|
1.0
|
C10
|
A:6XJ402
|
2.7
|
40.9
|
1.0
|
C8
|
A:6XJ402
|
2.7
|
42.2
|
1.0
|
CL1
|
A:6XJ402
|
3.1
|
40.6
|
1.0
|
CD2
|
A:PHE270
|
3.5
|
36.4
|
1.0
|
CA
|
A:MET250
|
3.7
|
37.1
|
1.0
|
CE
|
A:MET231
|
3.9
|
45.0
|
1.0
|
CG1
|
A:VAL249
|
4.0
|
42.9
|
1.0
|
C7
|
A:6XJ402
|
4.0
|
38.0
|
1.0
|
C5
|
A:6XJ402
|
4.0
|
36.4
|
1.0
|
CE2
|
A:PHE270
|
4.0
|
41.5
|
1.0
|
N
|
A:MET250
|
4.1
|
37.9
|
1.0
|
CG
|
A:MET250
|
4.1
|
44.5
|
1.0
|
CG
|
A:PHE270
|
4.2
|
33.3
|
1.0
|
CD1
|
A:LEU267
|
4.3
|
28.4
|
1.0
|
O
|
A:VAL249
|
4.3
|
41.5
|
1.0
|
C
|
A:VAL249
|
4.4
|
42.5
|
1.0
|
CB
|
A:MET250
|
4.4
|
39.6
|
1.0
|
C6
|
A:6XJ402
|
4.5
|
34.1
|
1.0
|
CB
|
A:PHE270
|
4.5
|
30.0
|
1.0
|
O
|
A:MET250
|
4.6
|
36.7
|
1.0
|
C
|
A:MET250
|
4.6
|
38.9
|
1.0
|
SD
|
A:MET231
|
4.7
|
48.1
|
1.0
|
CZ
|
A:PHE270
|
5.0
|
40.6
|
1.0
|
CB
|
A:VAL253
|
5.0
|
35.3
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 5ku9
Go back to
Chlorine Binding Sites List in 5ku9
Chlorine binding site 2 out
of 4 in the Crystal Structure of MCL1 with Compound 1
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of MCL1 with Compound 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:40.6
occ:1.00
|
CL1
|
A:6XJ402
|
0.0
|
40.6
|
1.0
|
C8
|
A:6XJ402
|
1.7
|
42.2
|
1.0
|
C9
|
A:6XJ402
|
2.7
|
46.6
|
1.0
|
C7
|
A:6XJ402
|
2.7
|
38.0
|
1.0
|
CL
|
A:6XJ402
|
3.1
|
57.4
|
1.0
|
CB
|
A:PHE270
|
3.5
|
30.0
|
1.0
|
O
|
A:THR266
|
3.6
|
23.9
|
1.0
|
CG2
|
A:THR266
|
3.8
|
24.3
|
1.0
|
CA
|
A:LEU267
|
3.8
|
23.7
|
1.0
|
C
|
A:THR266
|
3.9
|
25.3
|
1.0
|
N
|
A:LEU267
|
4.0
|
23.6
|
1.0
|
C10
|
A:6XJ402
|
4.0
|
40.9
|
1.0
|
C6
|
A:6XJ402
|
4.0
|
34.1
|
1.0
|
CG
|
A:PHE270
|
4.1
|
33.3
|
1.0
|
CG2
|
A:VAL253
|
4.2
|
35.0
|
1.0
|
CE1
|
A:PHE228
|
4.3
|
32.6
|
1.0
|
CD2
|
A:PHE270
|
4.5
|
36.4
|
1.0
|
CB
|
A:VAL253
|
4.5
|
35.3
|
1.0
|
C5
|
A:6XJ402
|
4.5
|
36.4
|
1.0
|
C15
|
A:6XJ402
|
4.6
|
38.4
|
1.0
|
CB
|
A:THR266
|
4.7
|
24.7
|
1.0
|
CB
|
A:LEU267
|
4.8
|
23.8
|
1.0
|
O
|
A:LEU267
|
4.8
|
29.0
|
1.0
|
C
|
A:LEU267
|
4.8
|
28.5
|
1.0
|
CA
|
A:PHE270
|
4.9
|
28.1
|
1.0
|
CD1
|
A:LEU267
|
4.9
|
28.4
|
1.0
|
CZ
|
A:PHE228
|
4.9
|
29.3
|
1.0
|
CA
|
A:THR266
|
4.9
|
24.2
|
1.0
|
CD1
|
A:PHE270
|
4.9
|
38.3
|
1.0
|
SD
|
A:MET231
|
5.0
|
48.1
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 5ku9
Go back to
Chlorine Binding Sites List in 5ku9
Chlorine binding site 3 out
of 4 in the Crystal Structure of MCL1 with Compound 1
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of MCL1 with Compound 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl401
b:61.5
occ:1.00
|
CL
|
B:6XJ401
|
0.0
|
61.5
|
1.0
|
C9
|
B:6XJ401
|
1.7
|
52.4
|
1.0
|
C10
|
B:6XJ401
|
2.7
|
48.7
|
1.0
|
C8
|
B:6XJ401
|
2.7
|
47.7
|
1.0
|
CL1
|
B:6XJ401
|
3.2
|
50.3
|
1.0
|
CD2
|
B:PHE270
|
3.5
|
52.3
|
1.0
|
CE2
|
B:PHE270
|
3.7
|
56.2
|
1.0
|
CG
|
B:MET250
|
3.9
|
59.1
|
1.0
|
CA
|
B:MET250
|
3.9
|
50.4
|
1.0
|
C5
|
B:6XJ401
|
4.0
|
47.8
|
1.0
|
C7
|
B:6XJ401
|
4.0
|
46.1
|
1.0
|
CD1
|
B:LEU267
|
4.0
|
49.7
|
1.0
|
SD
|
B:MET231
|
4.2
|
72.7
|
1.0
|
CG
|
B:PHE270
|
4.3
|
52.3
|
1.0
|
N
|
B:MET250
|
4.3
|
48.9
|
1.0
|
CG1
|
B:VAL249
|
4.3
|
53.6
|
1.0
|
CB
|
B:MET250
|
4.4
|
53.9
|
1.0
|
C6
|
B:6XJ401
|
4.5
|
45.9
|
1.0
|
O
|
B:VAL249
|
4.6
|
53.1
|
1.0
|
C
|
B:VAL249
|
4.6
|
52.2
|
1.0
|
CZ
|
B:PHE270
|
4.6
|
55.6
|
1.0
|
CE
|
B:MET231
|
4.7
|
68.7
|
1.0
|
CB
|
B:PHE270
|
4.8
|
51.5
|
1.0
|
C
|
B:MET250
|
5.0
|
53.0
|
1.0
|
CB
|
B:VAL249
|
5.0
|
54.9
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 5ku9
Go back to
Chlorine Binding Sites List in 5ku9
Chlorine binding site 4 out
of 4 in the Crystal Structure of MCL1 with Compound 1
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of MCL1 with Compound 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl401
b:50.3
occ:1.00
|
CL1
|
B:6XJ401
|
0.0
|
50.3
|
1.0
|
C8
|
B:6XJ401
|
1.7
|
47.7
|
1.0
|
C7
|
B:6XJ401
|
2.7
|
46.1
|
1.0
|
C9
|
B:6XJ401
|
2.7
|
52.4
|
1.0
|
CL
|
B:6XJ401
|
3.2
|
61.5
|
1.0
|
O
|
B:THR266
|
3.8
|
49.8
|
1.0
|
CB
|
B:PHE270
|
3.8
|
51.5
|
1.0
|
CA
|
B:LEU267
|
3.9
|
45.8
|
1.0
|
C6
|
B:6XJ401
|
4.0
|
45.9
|
1.0
|
CG2
|
B:THR266
|
4.0
|
55.4
|
1.0
|
C10
|
B:6XJ401
|
4.0
|
48.7
|
1.0
|
C
|
B:THR266
|
4.0
|
51.0
|
1.0
|
N
|
B:LEU267
|
4.1
|
46.3
|
1.0
|
CG
|
B:PHE270
|
4.1
|
52.3
|
1.0
|
CE
|
B:MET231
|
4.2
|
68.7
|
1.0
|
CD2
|
B:PHE270
|
4.3
|
52.3
|
1.0
|
C15
|
B:6XJ401
|
4.4
|
51.6
|
1.0
|
CD1
|
B:LEU267
|
4.4
|
49.7
|
1.0
|
CE1
|
B:PHE228
|
4.4
|
53.0
|
1.0
|
CG2
|
B:VAL253
|
4.4
|
56.9
|
1.0
|
C5
|
B:6XJ401
|
4.5
|
47.8
|
1.0
|
CB
|
B:LEU267
|
4.6
|
45.9
|
1.0
|
CB
|
B:THR266
|
4.7
|
58.5
|
1.0
|
SD
|
B:MET231
|
4.7
|
72.7
|
1.0
|
CB
|
B:VAL253
|
4.8
|
56.2
|
1.0
|
C14
|
B:6XJ401
|
4.9
|
52.8
|
1.0
|
CD1
|
B:PHE270
|
4.9
|
57.4
|
1.0
|
C
|
B:LEU267
|
5.0
|
51.7
|
1.0
|
O
|
B:LEU267
|
5.0
|
52.9
|
1.0
|
CA
|
B:THR266
|
5.0
|
49.4
|
1.0
|
|
Reference:
J.W.Johannes,
S.Bates,
C.Beigie,
M.A.Belmonte,
J.Breen,
S.Cao,
P.A.Centrella,
M.A.Clark,
J.W.Cuozzo,
C.E.Dumelin,
A.D.Ferguson,
S.Habeshian,
D.Hargreaves,
C.Joubran,
S.Kazmirski,
A.D.Keefe,
M.L.Lamb,
H.Lan,
Y.Li,
H.Ma,
S.Mlynarski,
M.J.Packer,
P.B.Rawlins,
D.W.Robbins,
H.Shen,
E.A.Sigel,
H.H.Soutter,
N.Su,
D.M.Troast,
H.Wang,
K.F.Wickson,
C.Wu,
Y.Zhang,
Q.Zhao,
X.Zheng,
A.W.Hird.
Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors. Acs Med Chem Lett V. 8 239 2017.
ISSN: ISSN 1948-5875
PubMed: 28197319
DOI: 10.1021/ACSMEDCHEMLETT.6B00464
Page generated: Fri Jul 26 10:54:33 2024
|