Chlorine in PDB 6bw2: Mcl-1 Complexed with Small Molecules
Protein crystallography data
The structure of Mcl-1 Complexed with Small Molecules, PDB code: 6bw2
was solved by
B.Zhao,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.73 /
2.75
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
39.284,
134.369,
96.561,
90.00,
90.04,
90.00
|
R / Rfree (%)
|
24.5 /
26.2
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Mcl-1 Complexed with Small Molecules
(pdb code 6bw2). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Mcl-1 Complexed with Small Molecules, PDB code: 6bw2:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 6bw2
Go back to
Chlorine Binding Sites List in 6bw2
Chlorine binding site 1 out
of 4 in the Mcl-1 Complexed with Small Molecules
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl400
b:48.1
occ:1.00
|
CLAI
|
A:ECY400
|
0.0
|
48.1
|
1.0
|
CBK
|
A:ECY400
|
1.7
|
47.9
|
1.0
|
CBE
|
A:ECY400
|
2.7
|
47.8
|
1.0
|
CBD
|
A:ECY400
|
2.7
|
47.8
|
1.0
|
CAB
|
A:ECY400
|
3.0
|
47.9
|
1.0
|
CAA
|
A:ECY400
|
3.1
|
49.9
|
1.0
|
CD1
|
A:LEU246
|
3.7
|
57.6
|
1.0
|
CB
|
A:LEU246
|
3.7
|
58.6
|
1.0
|
CD1
|
A:LEU290
|
3.8
|
47.0
|
1.0
|
CAQ
|
A:ECY400
|
4.0
|
47.6
|
1.0
|
CAP
|
A:ECY400
|
4.0
|
47.6
|
1.0
|
CG
|
A:LEU246
|
4.2
|
57.4
|
1.0
|
CG2
|
A:VAL274
|
4.3
|
49.9
|
1.0
|
CD1
|
A:LEU235
|
4.4
|
69.1
|
1.0
|
CE2
|
A:PHE270
|
4.5
|
46.2
|
1.0
|
CBH
|
A:ECY400
|
4.5
|
47.5
|
1.0
|
CD2
|
A:LEU246
|
4.5
|
55.5
|
1.0
|
CD2
|
A:PHE270
|
4.6
|
51.2
|
1.0
|
O
|
A:LEU246
|
4.7
|
57.1
|
1.0
|
CE
|
A:MET250
|
4.7
|
46.8
|
1.0
|
CA
|
A:LEU246
|
4.9
|
60.9
|
1.0
|
CG1
|
A:VAL274
|
5.0
|
51.1
|
1.0
|
SD
|
A:MET250
|
5.0
|
46.6
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 6bw2
Go back to
Chlorine Binding Sites List in 6bw2
Chlorine binding site 2 out
of 4 in the Mcl-1 Complexed with Small Molecules
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl400
b:48.9
occ:1.00
|
CLAI
|
B:ECY400
|
0.0
|
48.9
|
1.0
|
CBK
|
B:ECY400
|
1.7
|
48.6
|
1.0
|
CBD
|
B:ECY400
|
2.7
|
49.2
|
1.0
|
CBE
|
B:ECY400
|
2.7
|
48.5
|
1.0
|
CAA
|
B:ECY400
|
3.1
|
51.8
|
1.0
|
CAB
|
B:ECY400
|
3.1
|
48.3
|
1.0
|
CB
|
B:LEU246
|
3.7
|
68.2
|
1.0
|
CD1
|
B:LEU246
|
3.7
|
61.9
|
1.0
|
CAP
|
B:ECY400
|
4.0
|
48.6
|
1.0
|
CAQ
|
B:ECY400
|
4.0
|
48.2
|
1.0
|
CE2
|
B:PHE270
|
4.2
|
60.8
|
1.0
|
CG
|
B:LEU246
|
4.3
|
63.8
|
1.0
|
CD2
|
B:PHE270
|
4.3
|
58.6
|
1.0
|
CE
|
B:MET250
|
4.4
|
48.3
|
1.0
|
CD1
|
B:LEU235
|
4.4
|
59.7
|
1.0
|
CG2
|
B:VAL274
|
4.5
|
58.3
|
1.0
|
CBH
|
B:ECY400
|
4.5
|
48.3
|
1.0
|
SD
|
B:MET250
|
4.6
|
48.1
|
1.0
|
CD1
|
B:LEU290
|
4.6
|
48.6
|
1.0
|
O
|
B:LEU246
|
4.6
|
49.2
|
1.0
|
CB
|
B:MET250
|
4.8
|
51.2
|
1.0
|
CA
|
B:LEU246
|
4.9
|
73.1
|
1.0
|
CD2
|
B:LEU246
|
4.9
|
49.9
|
1.0
|
C
|
B:LEU246
|
5.0
|
73.7
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 6bw2
Go back to
Chlorine Binding Sites List in 6bw2
Chlorine binding site 3 out
of 4 in the Mcl-1 Complexed with Small Molecules
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl400
b:60.3
occ:1.00
|
CLAI
|
C:ECY400
|
0.0
|
60.3
|
1.0
|
CBK
|
C:ECY400
|
1.7
|
62.0
|
1.0
|
CBD
|
C:ECY400
|
2.7
|
62.6
|
1.0
|
CBE
|
C:ECY400
|
2.7
|
63.8
|
1.0
|
CAA
|
C:ECY400
|
3.1
|
62.3
|
1.0
|
CAB
|
C:ECY400
|
3.1
|
63.9
|
1.0
|
CD1
|
C:LEU246
|
3.4
|
58.4
|
1.0
|
CB
|
C:LEU246
|
3.7
|
64.0
|
1.0
|
CD1
|
C:LEU235
|
3.8
|
50.6
|
1.0
|
CG
|
C:LEU246
|
4.0
|
59.7
|
1.0
|
CAP
|
C:ECY400
|
4.0
|
62.4
|
1.0
|
CAQ
|
C:ECY400
|
4.0
|
64.3
|
1.0
|
CD2
|
C:LEU246
|
4.2
|
58.1
|
1.0
|
CE2
|
C:PHE270
|
4.3
|
55.3
|
1.0
|
CBH
|
C:ECY400
|
4.5
|
63.2
|
1.0
|
CG2
|
C:VAL274
|
4.6
|
51.9
|
1.0
|
CD2
|
C:PHE270
|
4.6
|
54.9
|
1.0
|
CD1
|
C:LEU290
|
4.9
|
52.8
|
1.0
|
O
|
C:LEU246
|
4.9
|
65.5
|
1.0
|
CA
|
C:LEU246
|
5.0
|
67.3
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 6bw2
Go back to
Chlorine Binding Sites List in 6bw2
Chlorine binding site 4 out
of 4 in the Mcl-1 Complexed with Small Molecules
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl400
b:53.9
occ:1.00
|
CLAI
|
D:ECY400
|
0.0
|
53.9
|
1.0
|
CBK
|
D:ECY400
|
1.7
|
54.1
|
1.0
|
CBE
|
D:ECY400
|
2.7
|
53.9
|
1.0
|
CBD
|
D:ECY400
|
2.7
|
54.5
|
1.0
|
CAB
|
D:ECY400
|
3.0
|
53.4
|
1.0
|
CAA
|
D:ECY400
|
3.0
|
60.4
|
1.0
|
CD1
|
D:LEU246
|
3.6
|
69.1
|
1.0
|
CB
|
D:LEU246
|
3.8
|
69.9
|
1.0
|
CAQ
|
D:ECY400
|
4.0
|
54.0
|
1.0
|
CAP
|
D:ECY400
|
4.0
|
54.7
|
1.0
|
CG
|
D:LEU246
|
4.2
|
69.1
|
1.0
|
CE2
|
D:PHE270
|
4.3
|
55.0
|
1.0
|
SD
|
D:MET250
|
4.4
|
53.1
|
1.0
|
CD2
|
D:PHE270
|
4.4
|
54.8
|
1.0
|
CE
|
D:MET250
|
4.4
|
53.0
|
1.0
|
CB
|
D:MET250
|
4.5
|
53.9
|
1.0
|
CBH
|
D:ECY400
|
4.5
|
54.5
|
1.0
|
CD1
|
D:LEU290
|
4.6
|
59.1
|
1.0
|
CD2
|
D:LEU246
|
4.7
|
69.3
|
1.0
|
O
|
D:LEU246
|
4.7
|
72.5
|
1.0
|
CG
|
D:MET250
|
4.8
|
53.6
|
1.0
|
CG2
|
D:VAL274
|
4.8
|
54.1
|
1.0
|
CD1
|
D:LEU235
|
4.9
|
68.6
|
1.0
|
|
Reference:
S.Shaw,
Z.Bian,
B.Zhao,
J.C.Tarr,
N.Veerasamy,
K.O.Jeon,
J.Belmar,
A.L.Arnold,
S.A.Fogarty,
E.Perry,
J.L.Sensintaffar,
D.V.Camper,
O.W.Rossanese,
T.Lee,
E.T.Olejniczak,
S.W.Fesik.
Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J. Med. Chem. V. 61 2410 2018.
ISSN: ISSN 1520-4804
PubMed: 29323899
DOI: 10.1021/ACS.JMEDCHEM.7B01155
Page generated: Fri Jul 26 23:09:11 2024
|