Chlorine in PDB 5if4: Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
Protein crystallography data
The structure of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design, PDB code: 5if4
was solved by
B.Zhao,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.31 /
2.39
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
39.748,
87.842,
54.072,
90.00,
99.68,
90.00
|
R / Rfree (%)
|
15.6 /
21.8
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
(pdb code 5if4). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design, PDB code: 5if4:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5if4
Go back to
Chlorine Binding Sites List in 5if4
Chlorine binding site 1 out
of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl400
b:30.4
occ:1.00
|
CL
|
A:6AK400
|
0.0
|
30.4
|
1.0
|
C03
|
A:6AK400
|
1.7
|
27.7
|
1.0
|
C04
|
A:6AK400
|
2.7
|
29.5
|
1.0
|
C02
|
A:6AK400
|
2.7
|
25.9
|
1.0
|
C19
|
A:6AK400
|
3.0
|
29.6
|
1.0
|
O
|
A:ALA227
|
3.2
|
24.6
|
1.0
|
CB
|
A:MET231
|
3.4
|
26.3
|
1.0
|
C20
|
A:6AK400
|
3.6
|
37.0
|
1.0
|
C
|
A:ALA227
|
3.6
|
33.9
|
1.0
|
C17
|
A:6AK400
|
3.6
|
21.8
|
1.0
|
CD2
|
A:PHE228
|
3.8
|
23.0
|
1.0
|
CB
|
A:ALA227
|
3.9
|
28.7
|
1.0
|
C05
|
A:6AK400
|
4.0
|
16.8
|
1.0
|
C01
|
A:6AK400
|
4.0
|
24.1
|
1.0
|
C21
|
A:6AK400
|
4.0
|
27.9
|
1.0
|
N
|
A:PHE228
|
4.0
|
36.3
|
1.0
|
CG
|
A:MET231
|
4.0
|
30.4
|
1.0
|
CE
|
A:MET231
|
4.0
|
29.8
|
1.0
|
CA
|
A:PHE228
|
4.1
|
37.3
|
1.0
|
CE2
|
A:PHE228
|
4.2
|
26.4
|
1.0
|
C18
|
A:6AK400
|
4.3
|
29.1
|
1.0
|
CA
|
A:ALA227
|
4.3
|
27.2
|
1.0
|
N03
|
A:6AK400
|
4.4
|
42.8
|
1.0
|
N04
|
A:6AK400
|
4.4
|
41.2
|
1.0
|
C06
|
A:6AK400
|
4.5
|
26.1
|
1.0
|
CA
|
A:MET231
|
4.8
|
32.4
|
1.0
|
N
|
A:MET231
|
4.9
|
32.7
|
1.0
|
CE1
|
A:PHE270
|
4.9
|
30.5
|
1.0
|
CG
|
A:PHE228
|
4.9
|
31.1
|
1.0
|
SD
|
A:MET231
|
4.9
|
47.5
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 5if4
Go back to
Chlorine Binding Sites List in 5if4
Chlorine binding site 2 out
of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl400
b:33.9
occ:1.00
|
CL2
|
A:6AK400
|
0.0
|
33.9
|
1.0
|
C22
|
A:6AK400
|
1.7
|
29.5
|
1.0
|
C28
|
A:6AK400
|
2.7
|
30.8
|
1.0
|
C23
|
A:6AK400
|
2.7
|
23.0
|
1.0
|
C29
|
A:6AK400
|
3.0
|
17.1
|
1.0
|
C24
|
A:6AK400
|
3.0
|
19.5
|
1.0
|
CD1
|
A:LEU246
|
3.8
|
49.5
|
1.0
|
C27
|
A:6AK400
|
4.0
|
21.6
|
1.0
|
C25
|
A:6AK400
|
4.0
|
21.2
|
1.0
|
CE2
|
A:PHE270
|
4.0
|
23.5
|
1.0
|
CB
|
A:LEU246
|
4.1
|
45.3
|
1.0
|
CD2
|
A:PHE270
|
4.3
|
22.2
|
1.0
|
CG
|
A:LEU246
|
4.3
|
46.0
|
1.0
|
CG
|
A:MET250
|
4.4
|
33.6
|
1.0
|
CD1
|
A:LEU235
|
4.4
|
41.1
|
1.0
|
CD2
|
A:LEU246
|
4.4
|
42.4
|
1.0
|
C26
|
A:6AK400
|
4.5
|
22.3
|
1.0
|
SD
|
A:MET250
|
4.6
|
37.9
|
1.0
|
O
|
A:LEU246
|
4.7
|
40.9
|
1.0
|
CB
|
A:MET250
|
4.7
|
30.9
|
1.0
|
CG2
|
A:VAL274
|
4.8
|
16.5
|
1.0
|
CD1
|
A:LEU290
|
4.9
|
36.5
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 5if4
Go back to
Chlorine Binding Sites List in 5if4
Chlorine binding site 3 out
of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl400
b:35.9
occ:1.00
|
CL
|
B:6AK400
|
0.0
|
35.9
|
1.0
|
C03
|
B:6AK400
|
1.7
|
35.9
|
1.0
|
C02
|
B:6AK400
|
2.7
|
33.8
|
1.0
|
C04
|
B:6AK400
|
2.7
|
31.7
|
1.0
|
C19
|
B:6AK400
|
2.9
|
36.4
|
1.0
|
O
|
B:ALA227
|
3.4
|
32.4
|
1.0
|
CB
|
B:MET231
|
3.4
|
36.7
|
1.0
|
C20
|
B:6AK400
|
3.5
|
35.5
|
1.0
|
CD1
|
B:PHE228
|
3.6
|
27.4
|
1.0
|
C17
|
B:6AK400
|
3.7
|
35.0
|
1.0
|
C
|
B:ALA227
|
3.8
|
35.3
|
1.0
|
C21
|
B:6AK400
|
3.9
|
32.8
|
1.0
|
CG
|
B:MET231
|
3.9
|
43.3
|
1.0
|
C01
|
B:6AK400
|
4.0
|
33.5
|
1.0
|
C05
|
B:6AK400
|
4.0
|
33.7
|
1.0
|
CE1
|
B:PHE228
|
4.0
|
35.7
|
1.0
|
N
|
B:PHE228
|
4.1
|
33.5
|
1.0
|
CA
|
B:PHE228
|
4.1
|
32.4
|
1.0
|
CB
|
B:ALA227
|
4.2
|
33.0
|
1.0
|
CE
|
B:MET231
|
4.2
|
61.2
|
1.0
|
C18
|
B:6AK400
|
4.3
|
29.1
|
1.0
|
N04
|
B:6AK400
|
4.4
|
38.1
|
1.0
|
N03
|
B:6AK400
|
4.4
|
36.1
|
1.0
|
C06
|
B:6AK400
|
4.5
|
36.6
|
1.0
|
CA
|
B:ALA227
|
4.6
|
42.1
|
1.0
|
CG
|
B:PHE228
|
4.7
|
31.6
|
1.0
|
CE1
|
B:PHE270
|
4.7
|
22.9
|
1.0
|
CA
|
B:MET231
|
4.8
|
28.2
|
1.0
|
CD1
|
B:PHE270
|
4.8
|
20.4
|
1.0
|
SD
|
B:MET231
|
4.9
|
51.9
|
1.0
|
N
|
B:MET231
|
4.9
|
31.1
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 5if4
Go back to
Chlorine Binding Sites List in 5if4
Chlorine binding site 4 out
of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl400
b:34.1
occ:1.00
|
CL2
|
B:6AK400
|
0.0
|
34.1
|
1.0
|
C22
|
B:6AK400
|
1.7
|
21.1
|
1.0
|
C28
|
B:6AK400
|
2.7
|
21.1
|
1.0
|
C23
|
B:6AK400
|
2.7
|
19.8
|
1.0
|
C29
|
B:6AK400
|
3.0
|
29.6
|
1.0
|
C24
|
B:6AK400
|
3.0
|
17.5
|
1.0
|
CE2
|
B:PHE270
|
3.8
|
25.0
|
1.0
|
CD1
|
B:LEU246
|
3.9
|
22.6
|
1.0
|
CE
|
B:MET250
|
4.0
|
33.7
|
1.0
|
C25
|
B:6AK400
|
4.0
|
24.3
|
1.0
|
C27
|
B:6AK400
|
4.0
|
24.8
|
1.0
|
CD2
|
B:PHE270
|
4.1
|
16.9
|
1.0
|
CB
|
B:LEU246
|
4.3
|
39.8
|
1.0
|
CD1
|
B:LEU235
|
4.4
|
34.1
|
1.0
|
CG
|
B:LEU246
|
4.4
|
32.8
|
1.0
|
CD2
|
B:LEU246
|
4.4
|
25.0
|
1.0
|
C26
|
B:6AK400
|
4.5
|
30.2
|
1.0
|
CG
|
B:MET250
|
4.6
|
38.8
|
1.0
|
CG2
|
B:VAL274
|
4.6
|
19.6
|
1.0
|
SD
|
B:MET250
|
4.9
|
41.4
|
1.0
|
CB
|
B:MET250
|
4.9
|
34.3
|
1.0
|
CD1
|
B:LEU290
|
5.0
|
27.9
|
1.0
|
|
Reference:
T.Lee,
Z.Bian,
B.Zhao,
L.J.Hogdal,
J.L.Sensintaffar,
C.M.Goodwin,
J.Belmar,
S.Shaw,
J.C.Tarr,
N.Veerasamy,
S.M.Matulis,
B.Koss,
M.A.Fischer,
A.L.Arnold,
D.V.Camper,
C.F.Browning,
O.W.Rossanese,
A.Budhraja,
J.Opferman,
L.H.Boise,
M.R.Savona,
A.Letai,
E.T.Olejniczak,
S.W.Fesik.
Discovery and Biological Characterization of Potent Myeloid Cell Leukemia-1 Inhibitors. Febs Lett. V. 591 240 2017.
ISSN: ISSN 1873-3468
PubMed: 27878989
DOI: 10.1002/1873-3468.12497
Page generated: Fri Jul 26 09:17:09 2024
|