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Chlorine in PDB 6ne5: Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer

Protein crystallography data

The structure of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer, PDB code: 6ne5 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.61 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.332, 135.942, 60.051, 90.00, 95.95, 90.00
R / Rfree (%) 17.2 / 20.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer (pdb code 6ne5). 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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer, PDB code: 6ne5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6ne5

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Chlorine binding site 1 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:0.6
occ:1.00
CL04 A:KJP400 0.0 0.6 1.0
C03 A:KJP400 1.8 70.4 1.0
C05 A:KJP400 2.8 58.5 1.0
C02 A:KJP400 2.8 48.1 1.0
O A:ALA227 3.0 33.0 1.0
C34 A:KJP400 3.2 38.5 1.0
C A:ALA227 3.2 33.0 1.0
CD1 A:PHE228 3.4 29.5 1.0
N A:PHE228 3.4 31.2 1.0
CA A:PHE228 3.6 29.0 1.0
CB A:MET231 3.6 38.3 1.0
C32 A:KJP400 3.7 34.5 1.0
CB A:ALA227 3.7 35.2 1.0
C35 A:KJP400 3.9 34.7 1.0
CE1 A:PHE228 4.0 29.6 1.0
C33 A:KJP400 4.0 30.7 1.0
CA A:ALA227 4.0 35.7 1.0
C06 A:KJP400 4.2 45.7 1.0
CE A:MET231 4.2 51.6 1.0
C01 A:KJP400 4.3 40.2 1.0
O A:HOH558 4.3 41.5 1.0
CG A:MET231 4.3 45.6 1.0
CG A:PHE228 4.4 27.7 1.0
C36 A:KJP400 4.4 31.4 1.0
N30 A:KJP400 4.5 35.0 1.0
C A:PHE228 4.6 31.5 1.0
CB A:PHE228 4.6 27.5 1.0
N37 A:KJP400 4.6 35.8 1.0
CE1 A:PHE270 4.6 18.7 1.0
CD1 A:PHE270 4.7 16.6 1.0
SD A:MET231 4.8 57.8 1.0
O A:PHE228 4.8 29.3 1.0
C07 A:KJP400 4.8 37.6 1.0
CA A:MET231 4.8 36.2 1.0
N A:MET231 4.8 34.1 1.0

Chlorine binding site 2 out of 8 in 6ne5

Go back to Chlorine Binding Sites List in 6ne5
Chlorine binding site 2 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:20.5
occ:1.00
CL22 A:KJP400 0.0 20.5 1.0
C21 A:KJP400 1.8 20.4 1.0
C23 A:KJP400 2.8 16.8 1.0
C28 A:KJP400 2.9 23.2 1.0
C24 A:KJP400 3.0 12.7 1.0
C29 A:KJP400 3.3 23.7 1.0
CE2 A:PHE270 4.0 21.8 1.0
CD1 A:LEU246 4.0 45.1 1.0
CB A:LEU246 4.0 40.3 1.0
C25 A:KJP400 4.2 16.7 1.0
CE A:MET250 4.2 36.8 1.0
CD2 A:PHE270 4.2 18.8 1.0
CD1 A:LEU235 4.2 30.0 1.0
C27 A:KJP400 4.2 21.4 1.0
CD2 A:LEU246 4.3 43.7 1.0
CG A:LEU246 4.3 43.0 1.0
CG2 A:VAL274 4.4 19.4 1.0
CD1 A:LEU290 4.6 15.7 1.0
CG A:MET250 4.7 34.3 1.0
C26 A:KJP400 4.7 17.3 1.0
O A:LEU246 4.9 37.6 1.0
SD A:MET250 4.9 33.9 1.0

Chlorine binding site 3 out of 8 in 6ne5

Go back to Chlorine Binding Sites List in 6ne5
Chlorine binding site 3 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl400

b:18.8
occ:1.00
CL04 B:KJP400 0.0 18.8 1.0
C03 B:KJP400 1.7 20.7 1.0
C02 B:KJP400 2.7 20.8 1.0
C05 B:KJP400 2.8 19.6 1.0
C34 B:KJP400 3.0 23.2 1.0
O B:ALA227 3.0 21.8 1.0
C B:ALA227 3.4 23.1 1.0
C35 B:KJP400 3.5 18.2 1.0
CB B:MET231 3.5 23.1 1.0
CD1 B:PHE228 3.6 16.5 1.0
C32 B:KJP400 3.7 23.0 1.0
N B:PHE228 3.7 17.5 1.0
CE B:MET231 3.8 47.3 1.0
C36 B:KJP400 3.8 14.5 1.0
CA B:PHE228 3.8 18.7 1.0
CB B:ALA227 3.9 21.4 1.0
O B:HOH540 4.0 25.9 1.0
C01 B:KJP400 4.1 20.1 1.0
CE1 B:PHE228 4.2 16.9 1.0
CG B:MET231 4.2 34.1 1.0
C06 B:KJP400 4.2 15.9 1.0
CA B:ALA227 4.2 23.6 1.0
N37 B:KJP400 4.3 23.2 1.0
C33 B:KJP400 4.3 23.0 1.0
N30 B:KJP400 4.5 23.9 1.0
SD B:MET231 4.6 47.5 1.0
CG B:PHE228 4.6 17.1 1.0
C07 B:KJP400 4.7 16.0 1.0
C B:PHE228 4.8 17.6 1.0
CA B:MET231 4.8 20.8 1.0
CE1 B:PHE270 4.8 17.9 1.0
CB B:PHE228 4.8 17.4 1.0
N B:MET231 4.9 20.2 1.0
CD1 B:PHE270 4.9 15.3 1.0
O B:PHE228 4.9 18.7 1.0

Chlorine binding site 4 out of 8 in 6ne5

Go back to Chlorine Binding Sites List in 6ne5
Chlorine binding site 4 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl400

b:21.1
occ:1.00
CL22 B:KJP400 0.0 21.1 1.0
C21 B:KJP400 1.7 20.4 1.0
C23 B:KJP400 2.8 16.3 1.0
C28 B:KJP400 2.8 16.3 1.0
C24 B:KJP400 3.1 16.6 1.0
C29 B:KJP400 3.2 16.8 1.0
CD1 B:LEU246 3.7 25.5 1.0
CE B:MET250 3.9 23.8 1.0
CB B:LEU246 4.0 30.3 1.0
CD2 B:LEU246 4.1 27.3 1.0
CD1 B:LEU235 4.1 25.0 1.0
CG B:LEU246 4.1 29.1 1.0
CE2 B:PHE270 4.2 18.5 1.0
C27 B:KJP400 4.2 16.1 1.0
C25 B:KJP400 4.2 16.2 1.0
CD2 B:PHE270 4.4 15.7 1.0
CG2 B:VAL274 4.6 11.9 1.0
CD1 B:LEU290 4.7 20.4 1.0
C26 B:KJP400 4.7 14.2 1.0
O B:LEU246 4.8 31.5 1.0
CB B:MET250 4.9 16.3 1.0
CG B:MET250 4.9 21.6 1.0

Chlorine binding site 5 out of 8 in 6ne5

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Chlorine binding site 5 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:37.2
occ:1.00
CL04 C:KJP400 0.0 37.2 1.0
C03 C:KJP400 1.8 22.9 1.0
C02 C:KJP400 2.8 20.1 1.0
C05 C:KJP400 2.8 17.5 1.0
C34 C:KJP400 3.1 20.8 1.0
O C:ALA227 3.1 19.4 1.0
C C:ALA227 3.4 20.5 1.0
CB C:MET231 3.5 21.9 1.0
C35 C:KJP400 3.5 20.3 1.0
CD1 C:PHE228 3.6 17.3 1.0
N C:PHE228 3.8 19.4 1.0
C32 C:KJP400 3.8 21.8 1.0
C36 C:KJP400 3.8 23.4 1.0
CA C:PHE228 3.8 19.2 1.0
O C:HOH551 3.8 24.3 1.0
CB C:ALA227 3.9 21.8 1.0
CG C:MET231 4.1 27.1 1.0
CE1 C:PHE228 4.2 18.7 1.0
C01 C:KJP400 4.2 18.5 1.0
C06 C:KJP400 4.2 16.8 1.0
CA C:ALA227 4.2 21.8 1.0
CE C:MET231 4.3 35.2 1.0
N37 C:KJP400 4.4 20.4 1.0
C33 C:KJP400 4.4 21.9 1.0
N30 C:KJP400 4.5 22.8 1.0
CG C:PHE228 4.6 18.5 1.0
C07 C:KJP400 4.7 16.4 1.0
C C:PHE228 4.8 19.5 1.0
CA C:MET231 4.8 21.1 1.0
CE1 C:PHE270 4.8 17.0 1.0
CB C:PHE228 4.8 19.0 1.0
N C:MET231 4.8 19.9 1.0
CD1 C:PHE270 4.9 15.8 1.0
O C:PHE228 4.9 21.4 1.0
SD C:MET231 5.0 34.4 1.0

Chlorine binding site 6 out of 8 in 6ne5

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Chlorine binding site 6 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:19.4
occ:1.00
CL22 C:KJP400 0.0 19.4 1.0
C21 C:KJP400 1.7 14.3 1.0
C23 C:KJP400 2.8 13.7 1.0
C28 C:KJP400 2.8 14.0 1.0
C24 C:KJP400 3.1 14.1 1.0
C29 C:KJP400 3.1 14.4 1.0
CD1 C:LEU246 3.8 19.7 1.0
CE C:MET250 4.0 26.1 1.0
CD2 C:LEU246 4.0 19.2 1.0
CB C:LEU246 4.0 21.3 1.0
CE2 C:PHE270 4.1 15.3 1.0
CD1 C:LEU235 4.1 23.7 1.0
CG C:LEU246 4.1 21.0 1.0
C25 C:KJP400 4.2 13.2 1.0
C27 C:KJP400 4.2 13.5 1.0
CD2 C:PHE270 4.3 14.9 1.0
CG2 C:VAL274 4.7 13.4 1.0
C26 C:KJP400 4.7 13.8 1.0
CD1 C:LEU290 4.8 10.6 1.0
CG C:MET250 4.8 24.6 1.0
O C:LEU246 4.9 23.9 1.0
SD C:MET250 5.0 26.3 1.0

Chlorine binding site 7 out of 8 in 6ne5

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Chlorine binding site 7 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl400

b:19.1
occ:1.00
CL04 D:KJP400 0.0 19.1 1.0
C03 D:KJP400 1.7 17.9 1.0
C02 D:KJP400 2.7 20.1 1.0
C05 D:KJP400 2.8 18.9 1.0
C34 D:KJP400 3.0 21.8 1.0
O D:ALA227 3.1 16.6 1.0
C D:ALA227 3.4 16.9 1.0
CB D:MET231 3.5 17.5 1.0
CD1 D:PHE228 3.5 12.8 1.0
C35 D:KJP400 3.5 19.0 1.0
N D:PHE228 3.7 14.9 1.0
C32 D:KJP400 3.8 21.8 1.0
CA D:PHE228 3.8 14.2 1.0
CB D:ALA227 3.9 16.7 1.0
C36 D:KJP400 3.9 20.9 1.0
O D:HOH544 4.0 20.6 1.0
CE1 D:PHE228 4.1 17.4 1.0
C01 D:KJP400 4.1 20.7 1.0
CG D:MET231 4.1 25.9 1.0
CE D:MET231 4.2 36.8 1.0
C06 D:KJP400 4.2 18.5 1.0
CA D:ALA227 4.3 19.8 1.0
C33 D:KJP400 4.3 22.0 1.0
N37 D:KJP400 4.4 22.4 1.0
N30 D:KJP400 4.5 23.0 1.0
CG D:PHE228 4.6 13.0 1.0
C07 D:KJP400 4.7 17.5 1.0
CE1 D:PHE270 4.7 15.7 1.0
C D:PHE228 4.7 14.7 1.0
CB D:PHE228 4.8 13.6 1.0
CD1 D:PHE270 4.8 15.0 1.0
CA D:MET231 4.8 16.9 1.0
SD D:MET231 4.8 37.5 1.0
O D:PHE228 4.9 14.3 1.0
N D:MET231 4.9 18.9 1.0

Chlorine binding site 8 out of 8 in 6ne5

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Chlorine binding site 8 out of 8 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer


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 That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl400

b:18.6
occ:1.00
CL22 D:KJP400 0.0 18.6 1.0
C21 D:KJP400 1.7 15.8 1.0
C23 D:KJP400 2.8 15.1 1.0
C28 D:KJP400 2.8 14.6 1.0
C24 D:KJP400 3.1 14.8 1.0
C29 D:KJP400 3.2 15.8 1.0
CD1 D:LEU246 3.6 17.1 1.0
CB D:LEU246 4.0 17.8 1.0
CE D:MET250 4.1 19.4 1.0
CE2 D:PHE270 4.1 18.8 1.0
C25 D:KJP400 4.1 16.8 1.0
CG D:LEU246 4.2 17.3 1.0
C27 D:KJP400 4.2 15.5 1.0
CD1 D:LEU235 4.2 19.4 1.0
CD2 D:LEU246 4.2 17.3 1.0
CD2 D:PHE270 4.3 18.0 1.0
CG2 D:VAL274 4.6 13.8 1.0
C26 D:KJP400 4.7 15.5 1.0
CD1 D:LEU290 4.7 12.0 1.0
CG D:MET250 4.7 19.2 1.0

Reference:

T.Lee, P.P.Christov, S.Shaw, J.C.Tarr, B.Zhao, N.Veerasamy, K.O.Jeon, J.J.Mills, Z.Bian, J.L.Sensintaffar, A.L.Arnold, S.A.Fogarty, E.Perry, H.E.Ramsey, R.S.Cook, M.Hollingshead, M.Davis Millin, K.M.Lee, B.Koss, A.Budhraja, J.T.Opferman, K.Kim, C.L.Arteaga, W.J.Moore, E.T.Olejniczak, M.R.Savona, S.W.Fesik. Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer. J.Med.Chem. V. 62 3971 2019.
ISSN: ISSN 0022-2623
PubMed: 30929420
DOI: 10.1021/ACS.JMEDCHEM.8B01991
Page generated: Sat Jul 12 17:12:13 2025

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