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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

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