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

Go back to Chlorine Binding Sites List in 6ne5
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

Go back to Chlorine Binding Sites List in 6ne5
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

Go back to Chlorine Binding Sites List in 6ne5
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

Go back to Chlorine Binding Sites List in 6ne5
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

Go back to Chlorine Binding Sites List in 6ne5
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 Dec 12 13:23:33 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy