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Chlorine in PDB 6bw2: Mcl-1 Complexed with Small Molecules

Protein crystallography data

The structure of Mcl-1 Complexed with Small Molecules, PDB code: 6bw2 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.73 / 2.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.284, 134.369, 96.561, 90.00, 90.04, 90.00
R / Rfree (%) 24.5 / 26.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mcl-1 Complexed with Small Molecules (pdb code 6bw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mcl-1 Complexed with Small Molecules, PDB code: 6bw2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6bw2

Go back to Chlorine Binding Sites List in 6bw2
Chlorine binding site 1 out of 4 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:48.1
occ:1.00
CLAI A:ECY400 0.0 48.1 1.0
CBK A:ECY400 1.7 47.9 1.0
CBE A:ECY400 2.7 47.8 1.0
CBD A:ECY400 2.7 47.8 1.0
CAB A:ECY400 3.0 47.9 1.0
CAA A:ECY400 3.1 49.9 1.0
CD1 A:LEU246 3.7 57.6 1.0
CB A:LEU246 3.7 58.6 1.0
CD1 A:LEU290 3.8 47.0 1.0
CAQ A:ECY400 4.0 47.6 1.0
CAP A:ECY400 4.0 47.6 1.0
CG A:LEU246 4.2 57.4 1.0
CG2 A:VAL274 4.3 49.9 1.0
CD1 A:LEU235 4.4 69.1 1.0
CE2 A:PHE270 4.5 46.2 1.0
CBH A:ECY400 4.5 47.5 1.0
CD2 A:LEU246 4.5 55.5 1.0
CD2 A:PHE270 4.6 51.2 1.0
O A:LEU246 4.7 57.1 1.0
CE A:MET250 4.7 46.8 1.0
CA A:LEU246 4.9 60.9 1.0
CG1 A:VAL274 5.0 51.1 1.0
SD A:MET250 5.0 46.6 1.0

Chlorine binding site 2 out of 4 in 6bw2

Go back to Chlorine Binding Sites List in 6bw2
Chlorine binding site 2 out of 4 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl400

b:48.9
occ:1.00
CLAI B:ECY400 0.0 48.9 1.0
CBK B:ECY400 1.7 48.6 1.0
CBD B:ECY400 2.7 49.2 1.0
CBE B:ECY400 2.7 48.5 1.0
CAA B:ECY400 3.1 51.8 1.0
CAB B:ECY400 3.1 48.3 1.0
CB B:LEU246 3.7 68.2 1.0
CD1 B:LEU246 3.7 61.9 1.0
CAP B:ECY400 4.0 48.6 1.0
CAQ B:ECY400 4.0 48.2 1.0
CE2 B:PHE270 4.2 60.8 1.0
CG B:LEU246 4.3 63.8 1.0
CD2 B:PHE270 4.3 58.6 1.0
CE B:MET250 4.4 48.3 1.0
CD1 B:LEU235 4.4 59.7 1.0
CG2 B:VAL274 4.5 58.3 1.0
CBH B:ECY400 4.5 48.3 1.0
SD B:MET250 4.6 48.1 1.0
CD1 B:LEU290 4.6 48.6 1.0
O B:LEU246 4.6 49.2 1.0
CB B:MET250 4.8 51.2 1.0
CA B:LEU246 4.9 73.1 1.0
CD2 B:LEU246 4.9 49.9 1.0
C B:LEU246 5.0 73.7 1.0

Chlorine binding site 3 out of 4 in 6bw2

Go back to Chlorine Binding Sites List in 6bw2
Chlorine binding site 3 out of 4 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:60.3
occ:1.00
CLAI C:ECY400 0.0 60.3 1.0
CBK C:ECY400 1.7 62.0 1.0
CBD C:ECY400 2.7 62.6 1.0
CBE C:ECY400 2.7 63.8 1.0
CAA C:ECY400 3.1 62.3 1.0
CAB C:ECY400 3.1 63.9 1.0
CD1 C:LEU246 3.4 58.4 1.0
CB C:LEU246 3.7 64.0 1.0
CD1 C:LEU235 3.8 50.6 1.0
CG C:LEU246 4.0 59.7 1.0
CAP C:ECY400 4.0 62.4 1.0
CAQ C:ECY400 4.0 64.3 1.0
CD2 C:LEU246 4.2 58.1 1.0
CE2 C:PHE270 4.3 55.3 1.0
CBH C:ECY400 4.5 63.2 1.0
CG2 C:VAL274 4.6 51.9 1.0
CD2 C:PHE270 4.6 54.9 1.0
CD1 C:LEU290 4.9 52.8 1.0
O C:LEU246 4.9 65.5 1.0
CA C:LEU246 5.0 67.3 1.0

Chlorine binding site 4 out of 4 in 6bw2

Go back to Chlorine Binding Sites List in 6bw2
Chlorine binding site 4 out of 4 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mcl-1 Complexed with Small Molecules within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl400

b:53.9
occ:1.00
CLAI D:ECY400 0.0 53.9 1.0
CBK D:ECY400 1.7 54.1 1.0
CBE D:ECY400 2.7 53.9 1.0
CBD D:ECY400 2.7 54.5 1.0
CAB D:ECY400 3.0 53.4 1.0
CAA D:ECY400 3.0 60.4 1.0
CD1 D:LEU246 3.6 69.1 1.0
CB D:LEU246 3.8 69.9 1.0
CAQ D:ECY400 4.0 54.0 1.0
CAP D:ECY400 4.0 54.7 1.0
CG D:LEU246 4.2 69.1 1.0
CE2 D:PHE270 4.3 55.0 1.0
SD D:MET250 4.4 53.1 1.0
CD2 D:PHE270 4.4 54.8 1.0
CE D:MET250 4.4 53.0 1.0
CB D:MET250 4.5 53.9 1.0
CBH D:ECY400 4.5 54.5 1.0
CD1 D:LEU290 4.6 59.1 1.0
CD2 D:LEU246 4.7 69.3 1.0
O D:LEU246 4.7 72.5 1.0
CG D:MET250 4.8 53.6 1.0
CG2 D:VAL274 4.8 54.1 1.0
CD1 D:LEU235 4.9 68.6 1.0

Reference:

S.Shaw, Z.Bian, B.Zhao, J.C.Tarr, N.Veerasamy, K.O.Jeon, J.Belmar, A.L.Arnold, S.A.Fogarty, E.Perry, J.L.Sensintaffar, D.V.Camper, O.W.Rossanese, T.Lee, E.T.Olejniczak, S.W.Fesik. Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J. Med. Chem. V. 61 2410 2018.
ISSN: ISSN 1520-4804
PubMed: 29323899
DOI: 10.1021/ACS.JMEDCHEM.7B01155
Page generated: Fri Jul 26 23:09:11 2024

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