Chlorine in PDB 4hw2: Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design

The structure of Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design, PDB code: 4hw2 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.997, 134.327, 62.043, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design (pdb code 4hw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design, PDB code: 4hw2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:49.9 occ:1.00 CL2 A:19H401 0.0 49.9 1.0 CAT A:19H401 1.7 42.8 1.0 CAG A:19H401 2.7 29.9 1.0 CAK A:19H401 2.7 37.5 1.0 O A:ALA227 3.3 52.4 1.0 CD1 A:PHE228 3.6 34.2 1.0 C A:ALA227 3.7 52.1 1.0 CB A:MET231 3.7 39.5 1.0 CAY A:19H401 3.9 47.2 1.0 N A:PHE228 4.0 43.3 1.0 CA A:PHE228 4.0 44.5 1.0 CAH A:19H401 4.0 29.3 1.0 O4 A:PGE402 4.0 52.0 1.0 CE1 A:PHE228 4.0 31.9 1.0 CB A:ALA227 4.1 30.4 1.0 CE A:MET231 4.1 47.3 1.0 C6 A:PGE402 4.2 63.2 1.0 CG A:MET231 4.3 45.8 1.0 CA A:ALA227 4.5 44.8 1.0 CAZ A:19H401 4.5 26.3 1.0 O3 A:PGE402 4.5 79.3 1.0 CG A:PHE228 4.7 32.0 1.0 C5 A:PGE402 4.7 76.5 1.0 SD A:MET231 4.9 54.9 1.0 C A:PHE228 5.0 44.1 1.0 CA A:MET231 5.0 37.8 1.0 CB A:PHE228 5.0 32.4 1.0

Chlorine binding site 2 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.8 occ:1.00 CL1 A:19H401 0.0 56.8 1.0 CAV A:19H401 1.7 46.9 1.0 CAS A:19H401 2.7 40.8 1.0 CAR A:19H401 2.7 54.8 1.0 CAB A:19H401 2.9 13.1 1.0 CAA A:19H401 3.1 49.2 1.0 CD1 A:LEU246 3.7 42.9 1.0 CAJ A:19H401 4.0 41.8 1.0 CAI A:19H401 4.0 35.2 1.0 CE A:MET250 4.0 48.0 1.0 CE2 A:PHE270 4.1 44.5 1.0 CD1 A:LEU235 4.3 36.5 1.0 CD2 A:PHE270 4.3 41.1 1.0 CD2 A:LEU246 4.3 25.4 1.0 CB A:LEU246 4.3 36.2 1.0 CG A:LEU246 4.4 33.3 1.0 CAU A:19H401 4.5 1.0 1.0 CG A:MET250 4.6 45.5 1.0 CG2 A:VAL274 4.6 24.7 1.0 SD A:MET250 4.8 43.2 1.0 CD1 A:LEU290 4.9 18.5 1.0 CB A:MET250 4.9 36.1 1.0

Chlorine binding site 3 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:18.9 occ:1.00 CL2 B:19H401 0.0 18.9 1.0 CAT B:19H401 1.7 25.6 1.0 CAG B:19H401 2.7 9.3 1.0 CAK B:19H401 2.8 2.4 1.0 O B:ALA227 3.5 48.3 1.0 CD1 B:PHE228 3.7 34.6 1.0 CB B:MET231 3.7 31.7 1.0 C B:ALA227 3.9 52.5 1.0 CAY B:19H401 4.0 24.5 1.0 CAH B:19H401 4.0 9.5 1.0 CE1 B:PHE228 4.1 39.3 1.0 C2 B:PGE402 4.1 57.8 1.0 N B:PHE228 4.2 43.0 1.0 CA B:PHE228 4.2 46.7 1.0 CG B:MET231 4.3 44.2 1.0 CB B:ALA227 4.3 22.2 1.0 CE B:MET231 4.4 48.9 1.0 SD B:MET231 4.5 51.7 1.0 CAZ B:19H401 4.5 47.9 1.0 CA B:ALA227 4.7 44.0 1.0 C4 B:PGE402 4.8 32.9 1.0 CG B:PHE228 4.8 25.1 1.0 C3 B:PGE402 4.8 45.6 1.0 O3 B:PGE402 4.8 60.9 1.0 O2 B:PGE402 4.9 70.7 1.0 O1 B:PGE402 5.0 26.2 1.0

Chlorine binding site 4 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:23.0 occ:1.00 CL1 B:19H401 0.0 23.0 1.0 CAV B:19H401 1.7 22.8 1.0 CAS B:19H401 2.7 31.7 1.0 CAR B:19H401 2.7 27.8 1.0 CAB B:19H401 2.8 36.2 1.0 CAA B:19H401 3.0 37.4 1.0 CD1 B:LEU246 3.7 40.4 1.0 CAJ B:19H401 3.9 6.3 1.0 CD1 B:LEU235 4.0 30.8 1.0 CAI B:19H401 4.0 29.4 1.0 CD2 B:LEU246 4.0 32.5 1.0 CE2 B:PHE270 4.1 48.1 1.0 CG B:MET250 4.2 42.5 1.0 CG B:LEU246 4.3 32.7 1.0 SD B:MET250 4.3 53.5 1.0 CD2 B:PHE270 4.3 41.9 1.0 CB B:LEU246 4.4 33.5 1.0 CAU B:19H401 4.5 18.2 1.0 CG2 B:VAL274 4.7 22.1 1.0 O B:LEU246 5.0 43.9 1.0

Chlorine binding site 5 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:89.6 occ:1.00 CL2 C:19H400 0.0 89.6 1.0 CAT C:19H400 1.7 57.8 1.0 CAG C:19H400 2.7 52.6 1.0 CAK C:19H400 2.8 57.4 1.0 CG C:MET231 3.4 50.7 1.0 O C:ALA227 3.6 55.7 1.0 CB C:MET231 3.6 41.3 1.0 CD1 C:PHE228 3.6 36.9 1.0 C C:ALA227 3.9 59.5 1.0 CAY C:19H400 4.0 68.6 1.0 CAH C:19H400 4.0 55.0 1.0 CE1 C:PHE228 4.0 39.7 1.0 CB C:ALA227 4.1 33.1 1.0 CA C:PHE228 4.2 47.2 1.0 N C:PHE228 4.2 44.4 1.0 CAZ C:19H400 4.5 63.0 1.0 CA C:ALA227 4.6 47.1 1.0 SD C:MET231 4.6 70.4 1.0 CG C:PHE228 4.8 34.2 1.0 CA C:MET231 5.0 42.7 1.0

Chlorine binding site 6 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:79.9 occ:1.00 CL1 C:19H400 0.0 79.9 1.0 CAV C:19H400 1.7 47.8 1.0 CAS C:19H400 2.7 51.7 1.0 CAR C:19H400 2.7 57.8 1.0 CAB C:19H400 3.0 49.0 1.0 CAA C:19H400 3.0 55.0 1.0 CD1 C:LEU246 3.8 45.4 1.0 CAJ C:19H400 4.0 57.5 1.0 CAI C:19H400 4.0 60.0 1.0 CB C:LEU246 4.2 39.0 1.0 SD C:MET250 4.3 57.8 1.0 CD2 C:LEU246 4.4 32.4 1.0 CG C:LEU246 4.4 34.4 1.0 CG C:MET250 4.4 43.1 1.0 CE2 C:PHE270 4.5 51.7 1.0 CAU C:19H400 4.5 29.5 1.0 CD2 C:PHE270 4.6 44.0 1.0 CD1 C:LEU290 4.7 22.3 1.0 CD1 C:LEU235 4.7 36.4 1.0 CG2 C:VAL274 4.8 33.9 1.0 O C:LEU246 4.9 44.4 1.0

Chlorine binding site 7 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl400 b:58.1 occ:1.00 CL2 D:19H400 0.0 58.1 1.0 CAT D:19H400 1.7 59.9 1.0 CAG D:19H400 2.7 49.0 1.0 CAK D:19H400 2.8 23.5 1.0 CB D:MET231 3.4 39.4 1.0 CD1 D:PHE228 3.7 34.0 1.0 O D:ALA227 3.8 54.5 1.0 CG D:MET231 3.8 48.1 1.0 CE D:MET231 3.8 50.9 1.0 C D:ALA227 4.0 56.9 1.0 CAH D:19H400 4.0 39.9 1.0 CAY D:19H400 4.0 38.3 1.0 CE1 D:PHE228 4.0 38.2 1.0 CB D:ALA227 4.2 27.1 1.0 N D:PHE228 4.2 46.0 1.0 CA D:PHE228 4.3 45.4 1.0 CAZ D:19H400 4.5 50.4 1.0 SD D:MET231 4.6 72.0 1.0 CA D:ALA227 4.7 49.0 1.0 CA D:MET231 4.7 38.1 1.0 CG D:PHE228 4.8 29.8 1.0 N D:MET231 4.9 47.9 1.0

Chlorine binding site 8 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and 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 Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl400 b:57.0 occ:1.00 CL1 D:19H400 0.0 57.0 1.0 CAV D:19H400 1.7 47.3 1.0 CAR D:19H400 2.6 30.9 1.0 CAS D:19H400 2.7 37.0 1.0 CAA D:19H400 2.8 35.0 1.0 CAB D:19H400 3.1 35.9 1.0 CD1 D:LEU246 3.3 41.8 1.0 CE D:MET250 3.9 51.2 1.0 CAI D:19H400 4.0 33.9 1.0 CG D:LEU246 4.0 35.7 1.0 CAJ D:19H400 4.0 17.9 1.0 CD1 D:LEU235 4.1 36.9 1.0 CD2 D:LEU246 4.1 31.3 1.0 CB D:LEU246 4.1 33.1 1.0 CE2 D:PHE270 4.2 46.0 1.0 CAU D:19H400 4.5 52.2 1.0 SD D:MET250 4.5 55.9 1.0 CD2 D:PHE270 4.6 42.4 1.0 CG2 D:VAL274 4.7 28.3 1.0 CG D:MET250 4.7 40.4 1.0 CD1 D:LEU290 4.9 27.1 1.0

Chlorine binding site 9 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl400 b:62.3 occ:1.00 CL2 E:19H400 0.0 62.3 1.0 CAT E:19H400 1.7 32.1 1.0 CAG E:19H400 2.7 62.3 1.0 CAK E:19H400 2.8 1.0 1.0 O E:ALA227 3.6 55.7 1.0 CB E:ALA227 3.7 31.8 1.0 CB E:MET231 3.7 40.8 1.0 C E:ALA227 3.7 60.2 1.0 CD1 E:PHE228 3.7 37.6 1.0 N E:PHE228 4.0 47.5 1.0 CAY E:19H400 4.0 43.5 1.0 CAH E:19H400 4.0 51.4 1.0 CA E:PHE228 4.0 49.0 1.0 CG E:MET231 4.0 47.5 1.0 CE E:MET231 4.2 49.4 1.0 CE1 E:PHE228 4.2 40.2 1.0 CA E:ALA227 4.3 46.2 1.0 CAZ E:19H400 4.5 43.1 1.0 SD E:MET231 4.6 73.1 1.0 CG E:PHE228 4.7 32.0 1.0 C E:PHE228 5.0 45.9 1.0 CB E:PHE228 5.0 44.4 1.0 CD2 E:PHE270 5.0 45.5 1.0

Chlorine binding site 10 out of 12 in the Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Discovery of Potent Mcl-1 Inhibitors Using Fragment-Based Methods and Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl400 b:53.5 occ:1.00 CL1 E:19H400 0.0 53.5 1.0 CAV E:19H400 1.7 12.9 1.0 CAS E:19H400 2.7 29.0 1.0 CAR E:19H400 2.7 43.0 1.0 CAB E:19H400 2.9 22.7 1.0 CAA E:19H400 2.9 61.9 1.0 CD1 E:LEU246 3.5 43.5 1.0 CD2 E:LEU246 3.9 35.7 1.0 CB E:LEU246 3.9 31.6 1.0 CAJ E:19H400 4.0 44.5 1.0 CG E:LEU246 4.0 30.1 1.0 CAI E:19H400 4.0 23.3 1.0 CE1 E:PHE270 4.1 35.9 1.0 CD1 E:LEU235 4.1 33.3 1.0 CD1 E:PHE270 4.5 51.2 1.0 CAU E:19H400 4.5 33.7 1.0 CE E:MET250 4.6 49.2 1.0 CB E:MET250 4.7 27.4 1.0 SD E:MET250 4.8 52.3 1.0 O E:LEU246 5.0 41.7 1.0

A.Friberg, D.Vigil, B.Zhao, R.N.Daniels, J.P.Burke, P.M.Garcia-Barrantes, D.Camper, B.A.Chauder, T.Lee, E.T.Olejniczak, S.W.Fesik. Discovery of Potent Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem. V. 56 15 2013.
ISSN: ISSN 0022-2623
PubMed: 23244564
DOI: 10.1021/JM301448P