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Chlorine in PDB 5iez: 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: 5iez was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.84 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.914, 136.046, 63.499, 90.00, 101.62, 90.00
R / Rfree (%) 19.4 / 27.7

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 5iez). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design, PDB code: 5iez:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5iez

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Chlorine binding site 1 out of 8 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:38.6
occ:1.00
CL A:6AL400 0.0 38.6 1.0
C02 A:6AL400 1.8 37.0 1.0
C03 A:6AL400 2.7 33.1 1.0
C35 A:6AL400 2.8 42.4 1.0
O A:ALA227 3.1 36.2 1.0
C36 A:6AL400 3.2 43.1 1.0
CB A:MET231 3.3 37.8 1.0
C A:ALA227 3.6 33.8 1.0
CD1 A:PHE228 3.6 29.0 1.0
O A:HOH502 3.6 37.6 1.0
C37 A:6AL400 3.7 52.8 1.0
CG A:MET231 3.8 41.1 1.0
N A:PHE228 4.0 33.0 1.0
CA A:PHE228 4.0 30.2 1.0
C42 A:6AL400 4.0 26.7 1.0
C04 A:6AL400 4.0 28.9 1.0
C38 A:6AL400 4.1 57.7 1.0
C06 A:6AL400 4.1 41.5 1.0
CB A:ALA227 4.1 37.0 1.0
CE1 A:PHE228 4.1 35.8 1.0
CA A:ALA227 4.4 36.3 1.0
CE1 A:PHE270 4.5 26.7 1.0
C43 A:6AL400 4.6 21.8 1.0
C05 A:6AL400 4.6 36.7 1.0
N39 A:6AL400 4.6 49.1 1.0
CA A:MET231 4.6 33.9 1.0
CZ A:PHE270 4.7 29.6 1.0
CG A:PHE228 4.7 28.4 1.0
N41 A:6AL400 4.7 34.5 1.0
CD1 A:PHE270 4.7 21.9 1.0
N A:MET231 4.7 34.5 1.0
CE A:MET231 4.9 58.6 1.0
C A:PHE228 4.9 30.7 1.0
CB A:PHE228 4.9 29.0 1.0

Chlorine binding site 2 out of 8 in 5iez

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Chlorine binding site 2 out of 8 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:50.0
occ:1.00
CL2 A:6AL400 0.0 50.0 1.0
C33 A:6AL400 1.8 42.6 1.0
C31 A:6AL400 2.7 34.5 1.0
C28 A:6AL400 2.7 24.4 1.0
C29 A:6AL400 2.9 15.4 1.0
C32 A:6AL400 3.0 40.1 1.0
CE2 A:PHE270 3.5 27.0 1.0
CD2 A:PHE270 3.8 22.4 1.0
CD1 A:LEU235 4.0 30.9 1.0
C30 A:6AL400 4.0 35.2 1.0
CG2 A:VAL274 4.0 21.0 1.0
C27 A:6AL400 4.0 28.5 1.0
C26 A:6AL400 4.5 35.7 1.0
CB A:MET250 4.6 34.6 1.0
CZ A:PHE270 4.7 29.6 1.0
CD2 A:LEU246 4.7 45.2 1.0
CD1 A:LEU246 4.8 52.6 1.0
CB A:LEU246 4.9 43.3 1.0
CB A:VAL274 4.9 20.3 1.0

Chlorine binding site 3 out of 8 in 5iez

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Chlorine binding site 3 out of 8 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:38.7
occ:1.00
CL B:6AL400 0.0 38.7 1.0
C02 B:6AL400 1.8 41.5 1.0
C35 B:6AL400 2.7 34.6 1.0
C03 B:6AL400 2.8 40.6 1.0
O B:ALA227 3.0 31.1 1.0
C36 B:6AL400 3.1 45.4 1.0
C B:ALA227 3.4 28.4 1.0
CD1 B:PHE228 3.4 44.6 1.0
CB B:MET231 3.7 44.7 1.0
C37 B:6AL400 3.7 50.1 1.0
C42 B:6AL400 3.7 43.7 1.0
N B:PHE228 3.8 26.0 1.0
CA B:PHE228 3.8 30.4 1.0
CB B:ALA227 3.9 34.7 1.0
CE1 B:PHE228 4.0 40.0 1.0
C06 B:6AL400 4.0 36.9 1.0
C04 B:6AL400 4.1 42.3 1.0
C38 B:6AL400 4.2 53.5 1.0
C43 B:6AL400 4.2 42.5 1.0
CA B:ALA227 4.2 26.9 1.0
SD B:MET231 4.4 53.5 1.0
CG B:MET231 4.4 49.2 1.0
N39 B:6AL400 4.5 47.1 1.0
N41 B:6AL400 4.5 47.2 1.0
CG B:PHE228 4.6 25.2 1.0
C05 B:6AL400 4.6 45.1 1.0
CE2 B:PHE270 4.8 25.2 1.0
C B:PHE228 4.8 26.4 1.0
CB B:PHE228 4.8 25.8 1.0
N B:MET231 4.8 37.3 1.0
CZ B:PHE270 4.9 24.8 1.0
CA B:MET231 4.9 38.2 1.0
O B:PHE228 5.0 26.2 1.0
CD2 B:PHE270 5.0 29.6 1.0

Chlorine binding site 4 out of 8 in 5iez

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Chlorine binding site 4 out of 8 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:34.5
occ:1.00
CL2 B:6AL400 0.0 34.5 1.0
C33 B:6AL400 1.8 35.5 1.0
C31 B:6AL400 2.7 37.4 1.0
C28 B:6AL400 2.8 23.8 1.0
C32 B:6AL400 3.0 35.2 1.0
C29 B:6AL400 3.1 7.0 1.0
CD2 B:LEU246 3.8 50.9 1.0
C30 B:6AL400 4.0 36.9 1.0
CE1 B:PHE270 4.0 31.1 1.0
C27 B:6AL400 4.0 24.4 1.0
CD1 B:PHE270 4.2 35.0 1.0
CB B:LEU246 4.5 33.9 1.0
CD1 B:LEU235 4.5 42.4 1.0
C26 B:6AL400 4.5 29.1 1.0
O B:LEU246 4.6 29.2 1.0
CG B:LEU246 4.6 44.6 1.0
CB B:MET250 4.7 35.2 1.0
CG2 B:VAL274 4.7 20.1 1.0
CD1 B:LEU246 4.8 42.5 1.0
CD1 B:LEU290 4.8 36.8 1.0
C B:LEU246 4.9 28.3 1.0
CG B:MET250 5.0 42.0 1.0

Chlorine binding site 5 out of 8 in 5iez

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Chlorine binding site 5 out of 8 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 5 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
C:Cl400

b:32.9
occ:1.00
CL C:6AL400 0.0 32.9 1.0
C02 C:6AL400 1.8 36.9 1.0
C03 C:6AL400 2.7 42.2 1.0
C35 C:6AL400 2.8 40.3 1.0
O C:ALA227 2.9 38.2 1.0
CB C:MET231 3.2 35.4 1.0
C36 C:6AL400 3.2 44.1 1.0
C C:ALA227 3.4 40.0 1.0
CD1 C:PHE228 3.4 44.5 1.0
CG C:MET231 3.7 48.3 1.0
C37 C:6AL400 3.8 41.6 1.0
N C:PHE228 3.8 40.3 1.0
CA C:PHE228 3.8 42.9 1.0
CE1 C:PHE228 4.0 36.4 1.0
C42 C:6AL400 4.0 44.7 1.0
C04 C:6AL400 4.0 42.4 1.0
C06 C:6AL400 4.0 39.2 1.0
CB C:ALA227 4.1 40.2 1.0
C38 C:6AL400 4.1 31.7 1.0
CA C:ALA227 4.3 40.7 1.0
CA C:MET231 4.5 36.5 1.0
CG C:PHE228 4.5 39.2 1.0
CE C:MET231 4.5 51.7 1.0
C05 C:6AL400 4.6 41.5 1.0
C43 C:6AL400 4.6 46.5 1.0
N39 C:6AL400 4.6 50.6 1.0
N C:MET231 4.6 41.4 1.0
CE1 C:PHE270 4.6 33.7 1.0
CD1 C:PHE270 4.7 39.1 1.0
N41 C:6AL400 4.7 47.1 1.0
C C:PHE228 4.8 43.5 1.0
CB C:PHE228 4.8 36.4 1.0
O C:PHE228 4.9 36.5 1.0
SD C:MET231 4.9 50.2 1.0

Chlorine binding site 6 out of 8 in 5iez

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Chlorine binding site 6 out of 8 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 6 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
C:Cl400

b:41.5
occ:1.00
CL2 C:6AL400 0.0 41.5 1.0
C33 C:6AL400 1.7 45.5 1.0
C28 C:6AL400 2.7 51.8 1.0
C31 C:6AL400 2.7 43.6 1.0
C29 C:6AL400 2.9 54.0 1.0
C32 C:6AL400 3.1 34.4 1.0
CD1 C:LEU246 3.6 30.6 1.0
CD2 C:LEU246 3.8 31.5 1.0
CE2 C:PHE270 3.8 35.1 1.0
CE C:MET250 3.8 35.3 1.0
C27 C:6AL400 4.0 50.4 1.0
CD1 C:LEU235 4.0 32.3 1.0
CG C:LEU246 4.0 31.0 1.0
C30 C:6AL400 4.0 48.2 1.0
CB C:LEU246 4.0 30.6 1.0
CD2 C:PHE270 4.2 29.7 1.0
C26 C:6AL400 4.5 45.0 1.0
CG2 C:VAL274 4.5 28.6 1.0
CD1 C:LEU290 4.8 24.4 1.0
CB C:MET250 4.9 33.9 1.0
O C:LEU246 4.9 30.7 1.0
CZ C:PHE270 4.9 30.2 1.0

Chlorine binding site 7 out of 8 in 5iez

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Chlorine binding site 7 out of 8 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 7 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
D:Cl400

b:75.0
occ:1.00
CL D:6AL400 0.0 75.0 1.0
C02 D:6AL400 1.8 47.6 1.0
C03 D:6AL400 2.7 38.5 1.0
C35 D:6AL400 2.8 34.9 1.0
O D:ALA227 3.2 47.3 1.0
C36 D:6AL400 3.2 33.4 1.0
CD1 D:PHE228 3.3 29.7 1.0
CB D:MET231 3.4 36.0 1.0
C D:ALA227 3.5 40.7 1.0
C37 D:6AL400 3.8 45.0 1.0
CE1 D:PHE228 3.8 30.8 1.0
N D:PHE228 3.8 37.8 1.0
CB D:ALA227 3.9 28.3 1.0
CA D:PHE228 3.9 39.8 1.0
CG D:MET231 3.9 39.2 1.0
C42 D:6AL400 3.9 31.4 1.0
C04 D:6AL400 4.1 27.4 1.0
C06 D:6AL400 4.1 33.3 1.0
C38 D:6AL400 4.2 45.4 1.0
CA D:ALA227 4.2 43.6 1.0
CG D:PHE228 4.4 32.6 1.0
C43 D:6AL400 4.5 31.5 1.0
CE1 D:PHE270 4.6 31.8 1.0
N39 D:6AL400 4.6 49.8 1.0
CD1 D:PHE270 4.6 40.3 1.0
C05 D:6AL400 4.6 23.9 1.0
CE D:MET231 4.6 44.9 1.0
N41 D:6AL400 4.7 45.1 1.0
CB D:PHE228 4.8 34.2 1.0
CA D:MET231 4.8 40.5 1.0
N D:MET231 4.9 44.8 1.0
C D:PHE228 4.9 47.7 1.0
CZ D:PHE270 4.9 28.6 1.0

Chlorine binding site 8 out of 8 in 5iez

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Chlorine binding site 8 out of 8 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 8 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
D:Cl400

b:36.5
occ:1.00
CL2 D:6AL400 0.0 36.5 1.0
C33 D:6AL400 1.8 38.6 1.0
C31 D:6AL400 2.7 41.3 1.0
C28 D:6AL400 2.8 36.9 1.0
C32 D:6AL400 3.1 48.8 1.0
C29 D:6AL400 3.1 21.9 1.0
CD2 D:LEU246 3.6 28.1 1.0
CE D:MET250 3.7 40.4 1.0
CD1 D:LEU246 3.7 36.5 1.0
CG D:LEU246 4.0 29.2 1.0
C30 D:6AL400 4.0 46.4 1.0
CB D:LEU246 4.1 29.7 1.0
C27 D:6AL400 4.1 37.4 1.0
CE2 D:PHE270 4.2 34.3 1.0
CD2 D:PHE270 4.4 32.7 1.0
CD1 D:LEU235 4.5 26.0 1.0
CG2 D:VAL274 4.6 26.7 1.0
C26 D:6AL400 4.6 44.0 1.0
CB D:MET250 4.8 30.5 1.0
CD1 D:LEU290 4.8 28.2 1.0
CG D:MET250 4.9 38.4 1.0
O D:LEU246 5.0 35.9 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: Sat Jul 12 03:04:40 2025

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